2-[ethyl(1,1,2,2,3,3,4,4,4-nonafluorobutylsulfonyl)amino]ethyl N-[4-[[4-[2-[ethyl(1,1,2,2,3,3,4,4,4-nonafluorobutylsulfonyl)amino]ethoxycarbonylamino]phenyl]methyl]phenyl]carbamate

C31H30F18N4O8S2 — CID 139596348

IUPAC2-[ethyl(1,1,2,2,3,3,4,4,4-nonafluorobutylsulfonyl)amino]ethyl N-[4-[[4-[2-[ethyl(1,1,2,2,3,3,4,4,4-nonafluorobutylsulfonyl)amino]ethoxycarbonylamino]phenyl]methyl]phenyl]carbamate
SMILESCCN(CCOC(=O)Nc1ccc(Cc2ccc(NC(=O)OCCN(CC)S(=O)(=O)C(F)(F)C(F)(F)C(F)(F)C(F)(F)F)cc2)cc1)S(=O)(=O)C(F)(F)C(F)(F)C(F)(F)C(F)(F)F
InChIInChI=1S/C31H30F18N4O8S2/c1-3-52(62(56,57)30(46,47)26(36,37)24(32,33)28(40,41)42)13-15-60-22(54)50-20-9-5-18(6-10-20)17-19-7-11-21(12-8-19)51-23(55)61-16-14-53(4-2)63(58,59)31(48,49)27(38,39)25(34,35)29(43,44)45/h5-12H,3-4,13-17H2,1-2H3,(H,50,54)(H,51,55)
InChIKeyNZFJKENHQWURBX-UHFFFAOYSA-N
MW992.70 g/mol
LogP8.53
Rot. Bonds20

About 2-[ethyl(1,1,2,2,3,3,4,4,4-nonafluorobutylsulfonyl)amino]ethyl N-[4-[[4-[2-[ethyl(1,1,2,2,3,3,4,4,4-nonafluorobutylsulfonyl)amino]ethoxycarbonylamino]phenyl]methyl]phenyl]carbamate

2-[ethyl(1,1,2,2,3,3,4,4,4-nonafluorobutylsulfonyl)amino]ethyl N-[4-[[4-[2-[ethyl(1,1,2,2,3,3,4,4,4-nonafluorobutylsulfonyl)amino]ethoxycarbonylamino]phenyl]methyl]phenyl]carbamate (PubChem CID 139596348) has the molecular formula C31H30F18N4O8S2 and a molecular weight of 992.70 g/mol. Its IUPAC name is 2-[ethyl(1,1,2,2,3,3,4,4,4-nonafluorobutylsulfonyl)amino]ethyl N-[4-[[4-[2-[ethyl(1,1,2,2,3,3,4,4,4-nonafluorobutylsulfonyl)amino]ethoxycarbonylamino]phenyl]methyl]phenyl]carbamate.

Molecular Properties

Compound Name2-[ethyl(1,1,2,2,3,3,4,4,4-nonafluorobutylsulfonyl)amino]ethyl N-[4-[[4-[2-[ethyl(1,1,2,2,3,3,4,4,4-nonafluorobutylsulfonyl)amino]ethoxycarbonylamino]phenyl]methyl]phenyl]carbamate
PubChem CID139596348
Molecular FormulaC31H30F18N4O8S2
Molecular Weight992.70 g/mol
Exact Mass992.12
IUPAC Name2-[ethyl(1,1,2,2,3,3,4,4,4-nonafluorobutylsulfonyl)amino]ethyl N-[4-[[4-[2-[ethyl(1,1,2,2,3,3,4,4,4-nonafluorobutylsulfonyl)amino]ethoxycarbonylamino]phenyl]methyl]phenyl]carbamate
SMILESCCN(CCOC(=O)Nc1ccc(Cc2ccc(NC(=O)OCCN(CC)S(=O)(=O)C(F)(F)C(F)(F)C(F)(F)C(F)(F)F)cc2)cc1)S(=O)(=O)C(F)(F)C(F)(F)C(F)(F)C(F)(F)F
InChIInChI=1S/C31H30F18N4O8S2/c1-3-52(62(56,57)30(46,47)26(36,37)24(32,33)28(40,41)42)13-15-60-22(54)50-20-9-5-18(6-10-20)17-19-7-11-21(12-8-19)51-23(55)61-16-14-53(4-2)63(58,59)31(48,49)27(38,39)25(34,35)29(43,44)45/h5-12H,3-4,13-17H2,1-2H3,(H,50,54)(H,51,55)
InChIKeyNZFJKENHQWURBX-UHFFFAOYSA-N
XLogP8.53
TPSA151.42 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds20
Heavy Atoms63
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500992.70
LogP ≤ 58.53
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Perfluorinated_chain', 'substructure': 'N/A'}

Analyze 2-[ethyl(1,1,2,2,3,3,4,4,4-nonafluorobutylsulfonyl)amino]ethyl N-[4-[[4-[2-[ethyl(1,1,2,2,3,3,4,4,4-nonafluorobutylsulfonyl)amino]ethoxycarbonylamino]phenyl]methyl]phenyl]carbamate with MolForge

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Related Compounds

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CID 167959
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CID 74935274
[(3S)-2-[(3-methylphenyl)methyl]-1,1-dioxo-3H-1,2-thiazol-3-yl]methyl N-phenylcarbamate
CID 51360540
2-(1,1,2,2,3,3,4,4,5,5,6,6,7,7,8,8,8-Heptadecafluoro-N-methyloctane-1-sulfonamido)ethyl octadec-9-en-1-yl (4-methyl-1,3-phenylene)biscarbamate
CID 73716632
2-[1,1,2,2,3,3,4,4,5,5,6,6,7,7,8,8,8-heptadecafluorooctylsulfonyl(propyl)amino]ethyl N-[3-[2-[1,1,2,2,3,3,4,4,5,5,6,6,7,7,8,8,8-heptadecafluorooctylsulfonyl(methyl)amino]ethoxycarbonylamino]-4-methylphenyl]carbamate
CID 101675000
[5-[2-[1,1,2,2,3,3,4,4,5,5,6,6,7,7,8,8,8-Heptadecafluorooctylsulfonyl(propyl)amino]ethoxycarbonylamino]-2-methylphenyl]carbamic acid
CID 101834875
2-[ethyl(1,1,2,2,3,3,4,4,4-nonafluorobutylsulfonyl)amino]ethyl N-[5-[[2-[ethyl(1,1,2,2,3,3,4,4,4-nonafluorobutylsulfonyl)amino]ethoxy-hydroxymethyl]amino]-2-methylphenyl]carbamate
CID 139596299
2-[ethyl(1,1,2,2,3,3,4,4,5,5,6,6,7,7,8,8,8-heptadecafluorooctylsulfonyl)amino]ethyl N-[4-[[4-[(butan-2-ylideneamino)oxycarbonylamino]phenyl]methyl]phenyl]carbamate
CID 139597092
Carbamic acid, N,N'-(methylenedi-4,1-phenylene)bis-, C,C'-bis(2-(diethylamino)ethyl) ester
CID 3084557
N-[[(5S)-3-[3-fluoro-4-[4-[(2,2,2-trifluoroethylsulfonylamino)methyl]phenyl]phenyl]-2-oxo-1,3-oxazolidin-5-yl]methyl]acetamide
CID 11576994

Frequently Asked Questions

What is the IUPAC name of 2-[ethyl(1,1,2,2,3,3,4,4,4-nonafluorobutylsulfonyl)amino]ethyl N-[4-[[4-[2-[ethyl(1,1,2,2,3,3,4,4,4-nonafluorobutylsulfonyl)amino]ethoxycarbonylamino]phenyl]methyl]phenyl]carbamate?
The IUPAC name of 2-[ethyl(1,1,2,2,3,3,4,4,4-nonafluorobutylsulfonyl)amino]ethyl N-[4-[[4-[2-[ethyl(1,1,2,2,3,3,4,4,4-nonafluorobutylsulfonyl)amino]ethoxycarbonylamino]phenyl]methyl]phenyl]carbamate (CID 139596348) is 2-[ethyl(1,1,2,2,3,3,4,4,4-nonafluorobutylsulfonyl)amino]ethyl N-[4-[[4-[2-[ethyl(1,1,2,2,3,3,4,4,4-nonafluorobutylsulfonyl)amino]ethoxycarbonylamino]phenyl]methyl]phenyl]carbamate.
What is the SMILES notation for 2-[ethyl(1,1,2,2,3,3,4,4,4-nonafluorobutylsulfonyl)amino]ethyl N-[4-[[4-[2-[ethyl(1,1,2,2,3,3,4,4,4-nonafluorobutylsulfonyl)amino]ethoxycarbonylamino]phenyl]methyl]phenyl]carbamate?
The canonical SMILES for 2-[ethyl(1,1,2,2,3,3,4,4,4-nonafluorobutylsulfonyl)amino]ethyl N-[4-[[4-[2-[ethyl(1,1,2,2,3,3,4,4,4-nonafluorobutylsulfonyl)amino]ethoxycarbonylamino]phenyl]methyl]phenyl]carbamate is CCN(CCOC(=O)Nc1ccc(Cc2ccc(NC(=O)OCCN(CC)S(=O)(=O)C(F)(F)C(F)(F)C(F)(F)C(F)(F)F)cc2)cc1)S(=O)(=O)C(F)(F)C(F)(F)C(F)(F)C(F)(F)F.
What is the InChIKey of 2-[ethyl(1,1,2,2,3,3,4,4,4-nonafluorobutylsulfonyl)amino]ethyl N-[4-[[4-[2-[ethyl(1,1,2,2,3,3,4,4,4-nonafluorobutylsulfonyl)amino]ethoxycarbonylamino]phenyl]methyl]phenyl]carbamate?
The InChIKey is NZFJKENHQWURBX-UHFFFAOYSA-N. The full InChI is InChI=1S/C31H30F18N4O8S2/c1-3-52(62(56,57)30(46,47)26(36,37)24(32,33)28(40,41)42)13-15-60-22(54)50-20-9-5-18(6-10-20)17-19-7-11-21(12-8-19)51-23(55)61-16-14-53(4-2)63(58,59)31(48,49)27(38,39)25(34,35)29(43,44)45/h5-12H,3-4,13-17H2,1-2H3,(H,50,54)(H,51,55).
What are the key properties of 2-[ethyl(1,1,2,2,3,3,4,4,4-nonafluorobutylsulfonyl)amino]ethyl N-[4-[[4-[2-[ethyl(1,1,2,2,3,3,4,4,4-nonafluorobutylsulfonyl)amino]ethoxycarbonylamino]phenyl]methyl]phenyl]carbamate?
2-[ethyl(1,1,2,2,3,3,4,4,4-nonafluorobutylsulfonyl)amino]ethyl N-[4-[[4-[2-[ethyl(1,1,2,2,3,3,4,4,4-nonafluorobutylsulfonyl)amino]ethoxycarbonylamino]phenyl]methyl]phenyl]carbamate has a molecular weight of 992.70 g/mol, XLogP of 8.53, 20 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[ethyl(1,1,2,2,3,3,4,4,4-nonafluorobutylsulfonyl)amino]ethyl N-[4-[[4-[2-[ethyl(1,1,2,2,3,3,4,4,4-nonafluorobutylsulfonyl)amino]ethoxycarbonylamino]phenyl]methyl]phenyl]carbamate is sourced from PubChem (CID 139596348), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).