2-(2-acetyloxy-3,5-diiodobenzoyl)oxyethyl-(trifluoromethylsulfonyl)azanide;bis(2-(3,5-diiodo-2-methoxybenzoyl)oxyethyl-(trifluoromethylsulfonyl)azanide);2-[4-(9H-fluoren-9-ylmethoxycarbonylamino)-3-iodobenzoyl]oxyethyl-(trifluoromethylsulfonyl)azanide;2-(2-hydroxy-3,5-diiodobenzoyl)oxyethyl-(trifluoromethylsulfonyl)azanide;2-[3-iodo-4-(phenylmethoxycarbonylamino)benzoyl]oxyethyl-(trifluoromethylsulfonyl)azanide

C87H68F18I10N8O33S6-6 — CID 163821820

IUPAC2-(2-acetyloxy-3,5-diiodobenzoyl)oxyethyl-(trifluoromethylsulfonyl)azanide;bis(2-(3,5-diiodo-2-methoxybenzoyl)oxyethyl-(trifluoromethylsulfonyl)azanide);2-[4-(9H-fluoren-9-ylmethoxycarbonylamino)-3-iodobenzoyl]oxyethyl-(trifluoromethylsulfonyl)azanide;2-(2-hydroxy-3,5-diiodobenzoyl)oxyethyl-(trifluoromethylsulfonyl)azanide;2-[3-iodo-4-(phenylmethoxycarbonylamino)benzoyl]oxyethyl-(trifluoromethylsulfonyl)azanide
SMILESCC(=O)Oc1c(I)cc(I)cc1C(=O)OCC[N-]S(=O)(=O)C(F)(F)F.COc1c(I)cc(I)cc1C(=O)OCC[N-]S(=O)(=O)C(F)(F)F.COc1c(I)cc(I)cc1C(=O)OCC[N-]S(=O)(=O)C(F)(F)F.O=C(Nc1ccc(C(=O)OCC[N-]S(=O)(=O)C(F)(F)F)cc1I)OCC1c2ccccc2-c2ccccc21.O=C(Nc1ccc(C(=O)OCC[N-]S(=O)(=O)C(F)(F)F)cc1I)OCc1ccccc1.O=C(OCC[N-]S(=O)(=O)C(F)(F)F)c1cc(I)cc(I)c1O
InChIInChI=1S/C25H19F3IN2O6S.C18H15F3IN2O6S.C12H9F3I2NO6S.2C11H9F3I2NO5S.C10H7F3I2NO5S/c26-25(27,28)38(34,35)30-11-12-36-23(32)15-9-10-22(21(29)13-15)31-24(33)37-14-20-18-7-3-1-5-16(18)17-6-2-4-8-19(17)20;19-18(20,21)31(27,28)23-8-9-29-16(25)13-6-7-15(14(22)10-13)24-17(26)30-11-12-4-2-1-3-5-12;1-6(19)24-10-8(4-7(16)5-9(10)17)11(20)23-3-2-18-25(21,22)12(13,14)15;2*1-21-9-7(4-6(15)5-8(9)16)10(18)22-3-2-17-23(19,20)11(12,13)14;11-10(12,13)22(19,20)16-1-2-21-9(18)6-3-5(14)4-7(15)8(6)17/h1-10,13,20H,11-12,14H2,(H,31,32,33);1-7,10H,8-9,11H2,(H,24,25,26);4-5H,2-3H2,1H3;2*4-5H,2-3H2,1H3;3-4H,1-2H2,(H,17,18)/q6*-1
InChIKeyNWBLNQKKHJOINT-UHFFFAOYSA-N
MW3556.93 g/mol
LogP23.20
Rot. Bonds39

About 2-(2-acetyloxy-3,5-diiodobenzoyl)oxyethyl-(trifluoromethylsulfonyl)azanide;bis(2-(3,5-diiodo-2-methoxybenzoyl)oxyethyl-(trifluoromethylsulfonyl)azanide);2-[4-(9H-fluoren-9-ylmethoxycarbonylamino)-3-iodobenzoyl]oxyethyl-(trifluoromethylsulfonyl)azanide;2-(2-hydroxy-3,5-diiodobenzoyl)oxyethyl-(trifluoromethylsulfonyl)azanide;2-[3-iodo-4-(phenylmethoxycarbonylamino)benzoyl]oxyethyl-(trifluoromethylsulfonyl)azanide

2-(2-acetyloxy-3,5-diiodobenzoyl)oxyethyl-(trifluoromethylsulfonyl)azanide;bis(2-(3,5-diiodo-2-methoxybenzoyl)oxyethyl-(trifluoromethylsulfonyl)azanide);2-[4-(9H-fluoren-9-ylmethoxycarbonylamino)-3-iodobenzoyl]oxyethyl-(trifluoromethylsulfonyl)azanide;2-(2-hydroxy-3,5-diiodobenzoyl)oxyethyl-(trifluoromethylsulfonyl)azanide;2-[3-iodo-4-(phenylmethoxycarbonylamino)benzoyl]oxyethyl-(trifluoromethylsulfonyl)azanide (PubChem CID 163821820) has the molecular formula C87H68F18I10N8O33S6-6 and a molecular weight of 3556.93 g/mol. Its IUPAC name is 2-(2-acetyloxy-3,5-diiodobenzoyl)oxyethyl-(trifluoromethylsulfonyl)azanide;bis(2-(3,5-diiodo-2-methoxybenzoyl)oxyethyl-(trifluoromethylsulfonyl)azanide);2-[4-(9H-fluoren-9-ylmethoxycarbonylamino)-3-iodobenzoyl]oxyethyl-(trifluoromethylsulfonyl)azanide;2-(2-hydroxy-3,5-diiodobenzoyl)oxyethyl-(trifluoromethylsulfonyl)azanide;2-[3-iodo-4-(phenylmethoxycarbonylamino)benzoyl]oxyethyl-(trifluoromethylsulfonyl)azanide.

Molecular Properties

Compound Name2-(2-acetyloxy-3,5-diiodobenzoyl)oxyethyl-(trifluoromethylsulfonyl)azanide;bis(2-(3,5-diiodo-2-methoxybenzoyl)oxyethyl-(trifluoromethylsulfonyl)azanide);2-[4-(9H-fluoren-9-ylmethoxycarbonylamino)-3-iodobenzoyl]oxyethyl-(trifluoromethylsulfonyl)azanide;2-(2-hydroxy-3,5-diiodobenzoyl)oxyethyl-(trifluoromethylsulfonyl)azanide;2-[3-iodo-4-(phenylmethoxycarbonylamino)benzoyl]oxyethyl-(trifluoromethylsulfonyl)azanide
PubChem CID163821820
Molecular FormulaC87H68F18I10N8O33S6-6
Molecular Weight3556.93 g/mol
Exact Mass3555.24
IUPAC Name2-(2-acetyloxy-3,5-diiodobenzoyl)oxyethyl-(trifluoromethylsulfonyl)azanide;bis(2-(3,5-diiodo-2-methoxybenzoyl)oxyethyl-(trifluoromethylsulfonyl)azanide);2-[4-(9H-fluoren-9-ylmethoxycarbonylamino)-3-iodobenzoyl]oxyethyl-(trifluoromethylsulfonyl)azanide;2-(2-hydroxy-3,5-diiodobenzoyl)oxyethyl-(trifluoromethylsulfonyl)azanide;2-[3-iodo-4-(phenylmethoxycarbonylamino)benzoyl]oxyethyl-(trifluoromethylsulfonyl)azanide
SMILESCC(=O)Oc1c(I)cc(I)cc1C(=O)OCC[N-]S(=O)(=O)C(F)(F)F.COc1c(I)cc(I)cc1C(=O)OCC[N-]S(=O)(=O)C(F)(F)F.COc1c(I)cc(I)cc1C(=O)OCC[N-]S(=O)(=O)C(F)(F)F.O=C(Nc1ccc(C(=O)OCC[N-]S(=O)(=O)C(F)(F)F)cc1I)OCC1c2ccccc2-c2ccccc21.O=C(Nc1ccc(C(=O)OCC[N-]S(=O)(=O)C(F)(F)F)cc1I)OCc1ccccc1.O=C(OCC[N-]S(=O)(=O)C(F)(F)F)c1cc(I)cc(I)c1O
InChIInChI=1S/C25H19F3IN2O6S.C18H15F3IN2O6S.C12H9F3I2NO6S.2C11H9F3I2NO5S.C10H7F3I2NO5S/c26-25(27,28)38(34,35)30-11-12-36-23(32)15-9-10-22(21(29)13-15)31-24(33)37-14-20-18-7-3-1-5-16(18)17-6-2-4-8-19(17)20;19-18(20,21)31(27,28)23-8-9-29-16(25)13-6-7-15(14(22)10-13)24-17(26)30-11-12-4-2-1-3-5-12;1-6(19)24-10-8(4-7(16)5-9(10)17)11(20)23-3-2-18-25(21,22)12(13,14)15;2*1-21-9-7(4-6(15)5-8(9)16)10(18)22-3-2-17-23(19,20)11(12,13)14;11-10(12,13)22(19,20)16-1-2-21-9(18)6-3-5(14)4-7(15)8(6)17/h1-10,13,20H,11-12,14H2,(H,31,32,33);1-7,10H,8-9,11H2,(H,24,25,26);4-5H,2-3H2,1H3;2*4-5H,2-3H2,1H3;3-4H,1-2H2,(H,17,18)/q6*-1
InChIKeyNWBLNQKKHJOINT-UHFFFAOYSA-N
XLogP23.20
TPSA588.89 Ų
H-Bond Donors3
H-Bond Acceptors33
Rotatable Bonds39
Heavy Atoms162
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5003556.93
LogP ≤ 523.20
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 1033

Computed Properties (RDKit)

Structural Alerts{'alert_name': '>_2_ester_groups', 'substructure': 'N/A'}, {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'iodine', 'substructure': 'N/A'}, {'alert_name': 'phenol_ester', 'substructure': 'N/A'}

Analyze 2-(2-acetyloxy-3,5-diiodobenzoyl)oxyethyl-(trifluoromethylsulfonyl)azanide;bis(2-(3,5-diiodo-2-methoxybenzoyl)oxyethyl-(trifluoromethylsulfonyl)azanide);2-[4-(9H-fluoren-9-ylmethoxycarbonylamino)-3-iodobenzoyl]oxyethyl-(trifluoromethylsulfonyl)azanide;2-(2-hydroxy-3,5-diiodobenzoyl)oxyethyl-(trifluoromethylsulfonyl)azanide;2-[3-iodo-4-(phenylmethoxycarbonylamino)benzoyl]oxyethyl-(trifluoromethylsulfonyl)azanide with MolForge

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Related Compounds

2-[3-iodo-4-(prop-2-enoxycarbonylamino)benzoyl]oxyethyl-(trifluoromethylsulfonyl)azanide
CID 162466909
1,1-difluoro-2-[[3-iodo-4-(phenylmethoxycarbonylamino)benzoyl]amino]ethanesulfonic acid
CID 167388487
2-(2-iodobenzoyl)oxyethyl-(trifluoromethylsulfonyl)azanide
CID 162466929
methyl 4-[[(2R)-2-(9H-fluoren-9-ylmethoxycarbonylamino)-3-[(2-methylpropan-2-yl)oxy]propanoyl]amino]-3-iodobenzoate
CID 11814288
benzyl N-[3-(9H-fluoren-9-ylmethoxycarbonylamino)phenyl]carbamate
CID 141445074
3-(9H-fluoren-9-ylmethoxycarbonylamino)-4-hydroxybenzoic acid
CID 22569049
2-(9H-fluoren-9-ylmethoxycarbonylamino)benzoate
CID 6958000
2-(2-acetyloxy-4-iodobenzoyl)oxy-1,1-difluoroethanesulfonate;1,1-difluoro-2-[3-iodo-4-[methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]benzoyl]oxyethanesulfonate;1,1-difluoro-2-[3-iodo-4-(prop-2-enoxycarbonylamino)benzoyl]oxyethanesulfonate;2-[3-iodo-4-(phenylmethoxycarbonylamino)benzoyl]oxyethanesulfonate;2-(4-iodo-2-propanoyloxybenzoyl)oxyethanesulfonate
CID 165082975
2-amino-3-(9H-fluoren-9-ylmethoxycarbonyl)-5-iodobenzoic acid
CID 56923965
methyl 3-amino-4-(phenylmethoxycarbonylamino)benzoate
CID 146261827
5-bromo-2-(9H-fluoren-9-ylmethoxycarbonylamino)benzoic acid
CID 10873832
benzyl N-(2-iodophenyl)carbamate
CID 10959121

Frequently Asked Questions

What is the IUPAC name of 2-(2-acetyloxy-3,5-diiodobenzoyl)oxyethyl-(trifluoromethylsulfonyl)azanide;bis(2-(3,5-diiodo-2-methoxybenzoyl)oxyethyl-(trifluoromethylsulfonyl)azanide);2-[4-(9H-fluoren-9-ylmethoxycarbonylamino)-3-iodobenzoyl]oxyethyl-(trifluoromethylsulfonyl)azanide;2-(2-hydroxy-3,5-diiodobenzoyl)oxyethyl-(trifluoromethylsulfonyl)azanide;2-[3-iodo-4-(phenylmethoxycarbonylamino)benzoyl]oxyethyl-(trifluoromethylsulfonyl)azanide?
The IUPAC name of 2-(2-acetyloxy-3,5-diiodobenzoyl)oxyethyl-(trifluoromethylsulfonyl)azanide;bis(2-(3,5-diiodo-2-methoxybenzoyl)oxyethyl-(trifluoromethylsulfonyl)azanide);2-[4-(9H-fluoren-9-ylmethoxycarbonylamino)-3-iodobenzoyl]oxyethyl-(trifluoromethylsulfonyl)azanide;2-(2-hydroxy-3,5-diiodobenzoyl)oxyethyl-(trifluoromethylsulfonyl)azanide;2-[3-iodo-4-(phenylmethoxycarbonylamino)benzoyl]oxyethyl-(trifluoromethylsulfonyl)azanide (CID 163821820) is 2-(2-acetyloxy-3,5-diiodobenzoyl)oxyethyl-(trifluoromethylsulfonyl)azanide;bis(2-(3,5-diiodo-2-methoxybenzoyl)oxyethyl-(trifluoromethylsulfonyl)azanide);2-[4-(9H-fluoren-9-ylmethoxycarbonylamino)-3-iodobenzoyl]oxyethyl-(trifluoromethylsulfonyl)azanide;2-(2-hydroxy-3,5-diiodobenzoyl)oxyethyl-(trifluoromethylsulfonyl)azanide;2-[3-iodo-4-(phenylmethoxycarbonylamino)benzoyl]oxyethyl-(trifluoromethylsulfonyl)azanide.
What is the SMILES notation for 2-(2-acetyloxy-3,5-diiodobenzoyl)oxyethyl-(trifluoromethylsulfonyl)azanide;bis(2-(3,5-diiodo-2-methoxybenzoyl)oxyethyl-(trifluoromethylsulfonyl)azanide);2-[4-(9H-fluoren-9-ylmethoxycarbonylamino)-3-iodobenzoyl]oxyethyl-(trifluoromethylsulfonyl)azanide;2-(2-hydroxy-3,5-diiodobenzoyl)oxyethyl-(trifluoromethylsulfonyl)azanide;2-[3-iodo-4-(phenylmethoxycarbonylamino)benzoyl]oxyethyl-(trifluoromethylsulfonyl)azanide?
The canonical SMILES for 2-(2-acetyloxy-3,5-diiodobenzoyl)oxyethyl-(trifluoromethylsulfonyl)azanide;bis(2-(3,5-diiodo-2-methoxybenzoyl)oxyethyl-(trifluoromethylsulfonyl)azanide);2-[4-(9H-fluoren-9-ylmethoxycarbonylamino)-3-iodobenzoyl]oxyethyl-(trifluoromethylsulfonyl)azanide;2-(2-hydroxy-3,5-diiodobenzoyl)oxyethyl-(trifluoromethylsulfonyl)azanide;2-[3-iodo-4-(phenylmethoxycarbonylamino)benzoyl]oxyethyl-(trifluoromethylsulfonyl)azanide is CC(=O)Oc1c(I)cc(I)cc1C(=O)OCC[N-]S(=O)(=O)C(F)(F)F.COc1c(I)cc(I)cc1C(=O)OCC[N-]S(=O)(=O)C(F)(F)F.COc1c(I)cc(I)cc1C(=O)OCC[N-]S(=O)(=O)C(F)(F)F.O=C(Nc1ccc(C(=O)OCC[N-]S(=O)(=O)C(F)(F)F)cc1I)OCC1c2ccccc2-c2ccccc21.O=C(Nc1ccc(C(=O)OCC[N-]S(=O)(=O)C(F)(F)F)cc1I)OCc1ccccc1.O=C(OCC[N-]S(=O)(=O)C(F)(F)F)c1cc(I)cc(I)c1O.
What is the InChIKey of 2-(2-acetyloxy-3,5-diiodobenzoyl)oxyethyl-(trifluoromethylsulfonyl)azanide;bis(2-(3,5-diiodo-2-methoxybenzoyl)oxyethyl-(trifluoromethylsulfonyl)azanide);2-[4-(9H-fluoren-9-ylmethoxycarbonylamino)-3-iodobenzoyl]oxyethyl-(trifluoromethylsulfonyl)azanide;2-(2-hydroxy-3,5-diiodobenzoyl)oxyethyl-(trifluoromethylsulfonyl)azanide;2-[3-iodo-4-(phenylmethoxycarbonylamino)benzoyl]oxyethyl-(trifluoromethylsulfonyl)azanide?
The InChIKey is NWBLNQKKHJOINT-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H19F3IN2O6S.C18H15F3IN2O6S.C12H9F3I2NO6S.2C11H9F3I2NO5S.C10H7F3I2NO5S/c26-25(27,28)38(34,35)30-11-12-36-23(32)15-9-10-22(21(29)13-15)31-24(33)37-14-20-18-7-3-1-5-16(18)17-6-2-4-8-19(17)20;19-18(20,21)31(27,28)23-8-9-29-16(25)13-6-7-15(14(22)10-13)24-17(26)30-11-12-4-2-1-3-5-12;1-6(19)24-10-8(4-7(16)5-9(10)17)11(20)23-3-2-18-25(21,22)12(13,14)15;2*1-21-9-7(4-6(15)5-8(9)16)10(18)22-3-2-17-23(19,20)11(12,13)14;11-10(12,13)22(19,20)16-1-2-21-9(18)6-3-5(14)4-7(15)8(6)17/h1-10,13,20H,11-12,14H2,(H,31,32,33);1-7,10H,8-9,11H2,(H,24,25,26);4-5H,2-3H2,1H3;2*4-5H,2-3H2,1H3;3-4H,1-2H2,(H,17,18)/q6*-1.
What are the key properties of 2-(2-acetyloxy-3,5-diiodobenzoyl)oxyethyl-(trifluoromethylsulfonyl)azanide;bis(2-(3,5-diiodo-2-methoxybenzoyl)oxyethyl-(trifluoromethylsulfonyl)azanide);2-[4-(9H-fluoren-9-ylmethoxycarbonylamino)-3-iodobenzoyl]oxyethyl-(trifluoromethylsulfonyl)azanide;2-(2-hydroxy-3,5-diiodobenzoyl)oxyethyl-(trifluoromethylsulfonyl)azanide;2-[3-iodo-4-(phenylmethoxycarbonylamino)benzoyl]oxyethyl-(trifluoromethylsulfonyl)azanide?
2-(2-acetyloxy-3,5-diiodobenzoyl)oxyethyl-(trifluoromethylsulfonyl)azanide;bis(2-(3,5-diiodo-2-methoxybenzoyl)oxyethyl-(trifluoromethylsulfonyl)azanide);2-[4-(9H-fluoren-9-ylmethoxycarbonylamino)-3-iodobenzoyl]oxyethyl-(trifluoromethylsulfonyl)azanide;2-(2-hydroxy-3,5-diiodobenzoyl)oxyethyl-(trifluoromethylsulfonyl)azanide;2-[3-iodo-4-(phenylmethoxycarbonylamino)benzoyl]oxyethyl-(trifluoromethylsulfonyl)azanide has a molecular weight of 3556.93 g/mol, XLogP of 23.20, 39 rotatable bonds, 3 hydrogen bond donors, and 33 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(2-acetyloxy-3,5-diiodobenzoyl)oxyethyl-(trifluoromethylsulfonyl)azanide;bis(2-(3,5-diiodo-2-methoxybenzoyl)oxyethyl-(trifluoromethylsulfonyl)azanide);2-[4-(9H-fluoren-9-ylmethoxycarbonylamino)-3-iodobenzoyl]oxyethyl-(trifluoromethylsulfonyl)azanide;2-(2-hydroxy-3,5-diiodobenzoyl)oxyethyl-(trifluoromethylsulfonyl)azanide;2-[3-iodo-4-(phenylmethoxycarbonylamino)benzoyl]oxyethyl-(trifluoromethylsulfonyl)azanide is sourced from PubChem (CID 163821820), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).