3-pyrrolidin-1-ylsulfonyl-N-[4-[[4-[(3-pyrrolidin-1-ylsulfonylbenzoyl)amino]cyclohexyl]methyl]cyclohexyl]benzamide

C35H48N4O6S2 — CID 5202113

IUPAC3-pyrrolidin-1-ylsulfonyl-N-[4-[[4-[(3-pyrrolidin-1-ylsulfonylbenzoyl)amino]cyclohexyl]methyl]cyclohexyl]benzamide
SMILESO=C(NC1CCC(CC2CCC(NC(=O)c3cccc(S(=O)(=O)N4CCCC4)c3)CC2)CC1)c1cccc(S(=O)(=O)N2CCCC2)c1
InChIInChI=1S/C35H48N4O6S2/c40-34(28-7-5-9-32(24-28)46(42,43)38-19-1-2-20-38)36-30-15-11-26(12-16-30)23-27-13-17-31(18-14-27)37-35(41)29-8-6-10-33(25-29)47(44,45)39-21-3-4-22-39/h5-10,24-27,30-31H,1-4,11-23H2,(H,36,40)(H,37,41)
InChIKeyOJZSUXHZYDSSOT-UHFFFAOYSA-N
MW684.93 g/mol
LogP4.92
Rot. Bonds10

About 3-pyrrolidin-1-ylsulfonyl-N-[4-[[4-[(3-pyrrolidin-1-ylsulfonylbenzoyl)amino]cyclohexyl]methyl]cyclohexyl]benzamide

3-pyrrolidin-1-ylsulfonyl-N-[4-[[4-[(3-pyrrolidin-1-ylsulfonylbenzoyl)amino]cyclohexyl]methyl]cyclohexyl]benzamide (PubChem CID 5202113) has the molecular formula C35H48N4O6S2 and a molecular weight of 684.93 g/mol. Its IUPAC name is 3-pyrrolidin-1-ylsulfonyl-N-[4-[[4-[(3-pyrrolidin-1-ylsulfonylbenzoyl)amino]cyclohexyl]methyl]cyclohexyl]benzamide.

Molecular Properties

Compound Name3-pyrrolidin-1-ylsulfonyl-N-[4-[[4-[(3-pyrrolidin-1-ylsulfonylbenzoyl)amino]cyclohexyl]methyl]cyclohexyl]benzamide
PubChem CID5202113
Molecular FormulaC35H48N4O6S2
Molecular Weight684.93 g/mol
Exact Mass684.30
IUPAC Name3-pyrrolidin-1-ylsulfonyl-N-[4-[[4-[(3-pyrrolidin-1-ylsulfonylbenzoyl)amino]cyclohexyl]methyl]cyclohexyl]benzamide
SMILESO=C(NC1CCC(CC2CCC(NC(=O)c3cccc(S(=O)(=O)N4CCCC4)c3)CC2)CC1)c1cccc(S(=O)(=O)N2CCCC2)c1
InChIInChI=1S/C35H48N4O6S2/c40-34(28-7-5-9-32(24-28)46(42,43)38-19-1-2-20-38)36-30-15-11-26(12-16-30)23-27-13-17-31(18-14-27)37-35(41)29-8-6-10-33(25-29)47(44,45)39-21-3-4-22-39/h5-10,24-27,30-31H,1-4,11-23H2,(H,36,40)(H,37,41)
InChIKeyOJZSUXHZYDSSOT-UHFFFAOYSA-N
XLogP4.92
TPSA132.96 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds10
Heavy Atoms47
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500684.93
LogP ≤ 54.92
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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Related Compounds

N-[(2R,4aS,8aS)-1,2,3,4,4a,5,6,7,8,8a-decahydronaphthalen-2-yl]-3-pyrrolidin-1-ylsulfonylbenzamide
CID 124785712
3-(azocan-1-ylsulfonyl)-N-[(3S)-oxolan-3-yl]benzamide
CID 97202366
N-[(3S)-1,1-dioxothiolan-3-yl]-3-piperidin-1-ylsulfonylbenzamide
CID 7126759
ethyl 4-[3-(cyclopropylcarbamoyl)phenyl]sulfonylpiperazine-1-carboxylate
CID 109062305
N-cyclopropyl-3-[(2R,6R)-2,6-dimethylmorpholin-4-yl]sulfonylbenzamide
CID 26693977
N-(4-methylcyclohexyl)-3-morpholin-4-ylsulfonylbenzamide
CID 4546258
N-cyclopropyl-3-[(2R)-2-methylpiperidin-1-yl]sulfonylbenzamide
CID 9165564
N-cycloheptyl-3-(3-methylpiperidin-1-yl)sulfonylbenzamide
CID 109065250
[2-(cyclopropylamino)-2-oxoethyl] 3-piperidin-1-ylsulfonylbenzoate
CID 2511239
N-cyclopropyl-3-(3,5-dimethylpiperidin-1-yl)sulfonylbenzamide
CID 51158808
N-(1-methylpiperidin-4-yl)-3-(4-methylpiperidin-1-yl)sulfonylbenzamide
CID 50947164
N-(2-aminoethyl)-3-(azepan-1-ylsulfonyl)benzamide;hydrochloride
CID 119382891

Frequently Asked Questions

What is the IUPAC name of 3-pyrrolidin-1-ylsulfonyl-N-[4-[[4-[(3-pyrrolidin-1-ylsulfonylbenzoyl)amino]cyclohexyl]methyl]cyclohexyl]benzamide?
The IUPAC name of 3-pyrrolidin-1-ylsulfonyl-N-[4-[[4-[(3-pyrrolidin-1-ylsulfonylbenzoyl)amino]cyclohexyl]methyl]cyclohexyl]benzamide (CID 5202113) is 3-pyrrolidin-1-ylsulfonyl-N-[4-[[4-[(3-pyrrolidin-1-ylsulfonylbenzoyl)amino]cyclohexyl]methyl]cyclohexyl]benzamide.
What is the SMILES notation for 3-pyrrolidin-1-ylsulfonyl-N-[4-[[4-[(3-pyrrolidin-1-ylsulfonylbenzoyl)amino]cyclohexyl]methyl]cyclohexyl]benzamide?
The canonical SMILES for 3-pyrrolidin-1-ylsulfonyl-N-[4-[[4-[(3-pyrrolidin-1-ylsulfonylbenzoyl)amino]cyclohexyl]methyl]cyclohexyl]benzamide is O=C(NC1CCC(CC2CCC(NC(=O)c3cccc(S(=O)(=O)N4CCCC4)c3)CC2)CC1)c1cccc(S(=O)(=O)N2CCCC2)c1.
What is the InChIKey of 3-pyrrolidin-1-ylsulfonyl-N-[4-[[4-[(3-pyrrolidin-1-ylsulfonylbenzoyl)amino]cyclohexyl]methyl]cyclohexyl]benzamide?
The InChIKey is OJZSUXHZYDSSOT-UHFFFAOYSA-N. The full InChI is InChI=1S/C35H48N4O6S2/c40-34(28-7-5-9-32(24-28)46(42,43)38-19-1-2-20-38)36-30-15-11-26(12-16-30)23-27-13-17-31(18-14-27)37-35(41)29-8-6-10-33(25-29)47(44,45)39-21-3-4-22-39/h5-10,24-27,30-31H,1-4,11-23H2,(H,36,40)(H,37,41).
What are the key properties of 3-pyrrolidin-1-ylsulfonyl-N-[4-[[4-[(3-pyrrolidin-1-ylsulfonylbenzoyl)amino]cyclohexyl]methyl]cyclohexyl]benzamide?
3-pyrrolidin-1-ylsulfonyl-N-[4-[[4-[(3-pyrrolidin-1-ylsulfonylbenzoyl)amino]cyclohexyl]methyl]cyclohexyl]benzamide has a molecular weight of 684.93 g/mol, XLogP of 4.92, 10 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3-pyrrolidin-1-ylsulfonyl-N-[4-[[4-[(3-pyrrolidin-1-ylsulfonylbenzoyl)amino]cyclohexyl]methyl]cyclohexyl]benzamide is sourced from PubChem (CID 5202113), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).