bis(carbon dioxide);4-[(3,4-diaminophenyl)sulfonylamino]-N-[(1R)-1-phenylethyl]cyclohexane-1-carboxamide;3-ethylbenzaldehyde;4-[[2-(3-ethylphenyl)-3H-indol-5-yl]sulfonylamino]-N-[(1R)-1-phenylethyl]cyclohexane-1-carboxamide

C63H73N7O11S2 — CID 159734332

IUPACbis(carbon dioxide);4-[(3,4-diaminophenyl)sulfonylamino]-N-[(1R)-1-phenylethyl]cyclohexane-1-carboxamide;3-ethylbenzaldehyde;4-[[2-(3-ethylphenyl)-3H-indol-5-yl]sulfonylamino]-N-[(1R)-1-phenylethyl]cyclohexane-1-carboxamide
SMILESCCc1cccc(C2=Nc3ccc(S(=O)(=O)NC4CCC(C(=O)N[C@H](C)c5ccccc5)CC4)cc3C2)c1.CCc1cccc(C=O)c1.C[C@@H](NC(=O)C1CCC(NS(=O)(=O)c2ccc(N)c(N)c2)CC1)c1ccccc1.O=C=O.O=C=O
InChIInChI=1S/C31H35N3O3S.C21H28N4O3S.C9H10O.2CO2/c1-3-22-8-7-11-25(18-22)30-20-26-19-28(16-17-29(26)33-30)38(36,37)34-27-14-12-24(13-15-27)31(35)32-21(2)23-9-5-4-6-10-23;1-14(15-5-3-2-4-6-15)24-21(26)16-7-9-17(10-8-16)25-29(27,28)18-11-12-19(22)20(23)13-18;1-2-8-4-3-5-9(6-8)7-10;2*2-1-3/h4-11,16-19,21,24,27,34H,3,12-15,20H2,1-2H3,(H,32,35);2-6,11-14,16-17,25H,7-10,22-23H2,1H3,(H,24,26);3-7H,2H2,1H3;;/t21-,24?,27?;14-,16?,17?;;;/m11.../s1
InChIKeyNBQKUXSUPZYRKK-YQNDXGMGSA-N
MW1168.45 g/mol
LogP9.10
Rot. Bonds16

About bis(carbon dioxide);4-[(3,4-diaminophenyl)sulfonylamino]-N-[(1R)-1-phenylethyl]cyclohexane-1-carboxamide;3-ethylbenzaldehyde;4-[[2-(3-ethylphenyl)-3H-indol-5-yl]sulfonylamino]-N-[(1R)-1-phenylethyl]cyclohexane-1-carboxamide

bis(carbon dioxide);4-[(3,4-diaminophenyl)sulfonylamino]-N-[(1R)-1-phenylethyl]cyclohexane-1-carboxamide;3-ethylbenzaldehyde;4-[[2-(3-ethylphenyl)-3H-indol-5-yl]sulfonylamino]-N-[(1R)-1-phenylethyl]cyclohexane-1-carboxamide (PubChem CID 159734332) has the molecular formula C63H73N7O11S2 and a molecular weight of 1168.45 g/mol. Its IUPAC name is bis(carbon dioxide);4-[(3,4-diaminophenyl)sulfonylamino]-N-[(1R)-1-phenylethyl]cyclohexane-1-carboxamide;3-ethylbenzaldehyde;4-[[2-(3-ethylphenyl)-3H-indol-5-yl]sulfonylamino]-N-[(1R)-1-phenylethyl]cyclohexane-1-carboxamide.

Molecular Properties

Compound Namebis(carbon dioxide);4-[(3,4-diaminophenyl)sulfonylamino]-N-[(1R)-1-phenylethyl]cyclohexane-1-carboxamide;3-ethylbenzaldehyde;4-[[2-(3-ethylphenyl)-3H-indol-5-yl]sulfonylamino]-N-[(1R)-1-phenylethyl]cyclohexane-1-carboxamide
PubChem CID159734332
Molecular FormulaC63H73N7O11S2
Molecular Weight1168.45 g/mol
Exact Mass1167.48
IUPAC Namebis(carbon dioxide);4-[(3,4-diaminophenyl)sulfonylamino]-N-[(1R)-1-phenylethyl]cyclohexane-1-carboxamide;3-ethylbenzaldehyde;4-[[2-(3-ethylphenyl)-3H-indol-5-yl]sulfonylamino]-N-[(1R)-1-phenylethyl]cyclohexane-1-carboxamide
SMILESCCc1cccc(C2=Nc3ccc(S(=O)(=O)NC4CCC(C(=O)N[C@H](C)c5ccccc5)CC4)cc3C2)c1.CCc1cccc(C=O)c1.C[C@@H](NC(=O)C1CCC(NS(=O)(=O)c2ccc(N)c(N)c2)CC1)c1ccccc1.O=C=O.O=C=O
InChIInChI=1S/C31H35N3O3S.C21H28N4O3S.C9H10O.2CO2/c1-3-22-8-7-11-25(18-22)30-20-26-19-28(16-17-29(26)33-30)38(36,37)34-27-14-12-24(13-15-27)31(35)32-21(2)23-9-5-4-6-10-23;1-14(15-5-3-2-4-6-15)24-21(26)16-7-9-17(10-8-16)25-29(27,28)18-11-12-19(22)20(23)13-18;1-2-8-4-3-5-9(6-8)7-10;2*2-1-3/h4-11,16-19,21,24,27,34H,3,12-15,20H2,1-2H3,(H,32,35);2-6,11-14,16-17,25H,7-10,22-23H2,1H3,(H,24,26);3-7H,2H2,1H3;;/t21-,24?,27?;14-,16?,17?;;;/m11.../s1
InChIKeyNBQKUXSUPZYRKK-YQNDXGMGSA-N
XLogP9.10
TPSA300.29 Ų
H-Bond Donors6
H-Bond Acceptors14
Rotatable Bonds16
Heavy Atoms83
Complexity—

Lipinski Rule of Five

4 violations

RuleValue
MW ≤ 5001168.45
LogP ≤ 59.10
H-Bond Donors ≤ 56
H-Bond Acceptors ≤ 1014

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of bis(carbon dioxide);4-[(3,4-diaminophenyl)sulfonylamino]-N-[(1R)-1-phenylethyl]cyclohexane-1-carboxamide;3-ethylbenzaldehyde;4-[[2-(3-ethylphenyl)-3H-indol-5-yl]sulfonylamino]-N-[(1R)-1-phenylethyl]cyclohexane-1-carboxamide?
The IUPAC name of bis(carbon dioxide);4-[(3,4-diaminophenyl)sulfonylamino]-N-[(1R)-1-phenylethyl]cyclohexane-1-carboxamide;3-ethylbenzaldehyde;4-[[2-(3-ethylphenyl)-3H-indol-5-yl]sulfonylamino]-N-[(1R)-1-phenylethyl]cyclohexane-1-carboxamide (CID 159734332) is bis(carbon dioxide);4-[(3,4-diaminophenyl)sulfonylamino]-N-[(1R)-1-phenylethyl]cyclohexane-1-carboxamide;3-ethylbenzaldehyde;4-[[2-(3-ethylphenyl)-3H-indol-5-yl]sulfonylamino]-N-[(1R)-1-phenylethyl]cyclohexane-1-carboxamide.
What is the SMILES notation for bis(carbon dioxide);4-[(3,4-diaminophenyl)sulfonylamino]-N-[(1R)-1-phenylethyl]cyclohexane-1-carboxamide;3-ethylbenzaldehyde;4-[[2-(3-ethylphenyl)-3H-indol-5-yl]sulfonylamino]-N-[(1R)-1-phenylethyl]cyclohexane-1-carboxamide?
The canonical SMILES for bis(carbon dioxide);4-[(3,4-diaminophenyl)sulfonylamino]-N-[(1R)-1-phenylethyl]cyclohexane-1-carboxamide;3-ethylbenzaldehyde;4-[[2-(3-ethylphenyl)-3H-indol-5-yl]sulfonylamino]-N-[(1R)-1-phenylethyl]cyclohexane-1-carboxamide is CCc1cccc(C2=Nc3ccc(S(=O)(=O)NC4CCC(C(=O)N[C@H](C)c5ccccc5)CC4)cc3C2)c1.CCc1cccc(C=O)c1.C[C@@H](NC(=O)C1CCC(NS(=O)(=O)c2ccc(N)c(N)c2)CC1)c1ccccc1.O=C=O.O=C=O.
What is the InChIKey of bis(carbon dioxide);4-[(3,4-diaminophenyl)sulfonylamino]-N-[(1R)-1-phenylethyl]cyclohexane-1-carboxamide;3-ethylbenzaldehyde;4-[[2-(3-ethylphenyl)-3H-indol-5-yl]sulfonylamino]-N-[(1R)-1-phenylethyl]cyclohexane-1-carboxamide?
The InChIKey is NBQKUXSUPZYRKK-YQNDXGMGSA-N. The full InChI is InChI=1S/C31H35N3O3S.C21H28N4O3S.C9H10O.2CO2/c1-3-22-8-7-11-25(18-22)30-20-26-19-28(16-17-29(26)33-30)38(36,37)34-27-14-12-24(13-15-27)31(35)32-21(2)23-9-5-4-6-10-23;1-14(15-5-3-2-4-6-15)24-21(26)16-7-9-17(10-8-16)25-29(27,28)18-11-12-19(22)20(23)13-18;1-2-8-4-3-5-9(6-8)7-10;2*2-1-3/h4-11,16-19,21,24,27,34H,3,12-15,20H2,1-2H3,(H,32,35);2-6,11-14,16-17,25H,7-10,22-23H2,1H3,(H,24,26);3-7H,2H2,1H3;;/t21-,24?,27?;14-,16?,17?;;;/m11.../s1.
What are the key properties of bis(carbon dioxide);4-[(3,4-diaminophenyl)sulfonylamino]-N-[(1R)-1-phenylethyl]cyclohexane-1-carboxamide;3-ethylbenzaldehyde;4-[[2-(3-ethylphenyl)-3H-indol-5-yl]sulfonylamino]-N-[(1R)-1-phenylethyl]cyclohexane-1-carboxamide?
bis(carbon dioxide);4-[(3,4-diaminophenyl)sulfonylamino]-N-[(1R)-1-phenylethyl]cyclohexane-1-carboxamide;3-ethylbenzaldehyde;4-[[2-(3-ethylphenyl)-3H-indol-5-yl]sulfonylamino]-N-[(1R)-1-phenylethyl]cyclohexane-1-carboxamide has a molecular weight of 1168.45 g/mol, XLogP of 9.10, 16 rotatable bonds, 6 hydrogen bond donors, and 14 hydrogen bond acceptors.
Where does this data come from?
All data for bis(carbon dioxide);4-[(3,4-diaminophenyl)sulfonylamino]-N-[(1R)-1-phenylethyl]cyclohexane-1-carboxamide;3-ethylbenzaldehyde;4-[[2-(3-ethylphenyl)-3H-indol-5-yl]sulfonylamino]-N-[(1R)-1-phenylethyl]cyclohexane-1-carboxamide is sourced from PubChem (CID 159734332), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).