N-[1-[3-[benzenesulfonyl(cyclohexyl)amino]pyrrolidin-1-yl]-3-(4-chlorophenyl)-1-oxopropan-2-yl]-3-(dimethylamino)propanamide

C30H41ClN4O4S — CID 23575031

IUPACN-[1-[3-[benzenesulfonyl(cyclohexyl)amino]pyrrolidin-1-yl]-3-(4-chlorophenyl)-1-oxopropan-2-yl]-3-(dimethylamino)propanamide
SMILESCN(C)CCC(=O)NC(Cc1ccc(Cl)cc1)C(=O)N1CCC(N(C2CCCCC2)S(=O)(=O)c2ccccc2)C1
InChIInChI=1S/C30H41ClN4O4S/c1-33(2)19-18-29(36)32-28(21-23-13-15-24(31)16-14-23)30(37)34-20-17-26(22-34)35(25-9-5-3-6-10-25)40(38,39)27-11-7-4-8-12-27/h4,7-8,11-16,25-26,28H,3,5-6,9-10,17-22H2,1-2H3,(H,32,36)
InChIKeyBCVYTLRDGGFSSG-UHFFFAOYSA-N
MW589.20 g/mol
LogP3.94
Rot. Bonds11

About N-[1-[3-[benzenesulfonyl(cyclohexyl)amino]pyrrolidin-1-yl]-3-(4-chlorophenyl)-1-oxopropan-2-yl]-3-(dimethylamino)propanamide

N-[1-[3-[benzenesulfonyl(cyclohexyl)amino]pyrrolidin-1-yl]-3-(4-chlorophenyl)-1-oxopropan-2-yl]-3-(dimethylamino)propanamide (PubChem CID 23575031) has the molecular formula C30H41ClN4O4S and a molecular weight of 589.20 g/mol. Its IUPAC name is N-[1-[3-[benzenesulfonyl(cyclohexyl)amino]pyrrolidin-1-yl]-3-(4-chlorophenyl)-1-oxopropan-2-yl]-3-(dimethylamino)propanamide.

Molecular Properties

Compound NameN-[1-[3-[benzenesulfonyl(cyclohexyl)amino]pyrrolidin-1-yl]-3-(4-chlorophenyl)-1-oxopropan-2-yl]-3-(dimethylamino)propanamide
PubChem CID23575031
Molecular FormulaC30H41ClN4O4S
Molecular Weight589.20 g/mol
Exact Mass588.25
IUPAC NameN-[1-[3-[benzenesulfonyl(cyclohexyl)amino]pyrrolidin-1-yl]-3-(4-chlorophenyl)-1-oxopropan-2-yl]-3-(dimethylamino)propanamide
SMILESCN(C)CCC(=O)NC(Cc1ccc(Cl)cc1)C(=O)N1CCC(N(C2CCCCC2)S(=O)(=O)c2ccccc2)C1
InChIInChI=1S/C30H41ClN4O4S/c1-33(2)19-18-29(36)32-28(21-23-13-15-24(31)16-14-23)30(37)34-20-17-26(22-34)35(25-9-5-3-6-10-25)40(38,39)27-11-7-4-8-12-27/h4,7-8,11-16,25-26,28H,3,5-6,9-10,17-22H2,1-2H3,(H,32,36)
InChIKeyBCVYTLRDGGFSSG-UHFFFAOYSA-N
XLogP3.94
TPSA90.03 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds11
Heavy Atoms40
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500589.20
LogP ≤ 53.94
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

3-amino-N-[(2R)-3-(4-chlorophenyl)-1-[(3S)-3-[cyclopentyl(methylsulfonyl)amino]pyrrolidin-1-yl]-1-oxopropan-2-yl]propanamide
CID 58633949
N-[1-[3-[acetyl(cyclohexyl)amino]pyrrolidin-1-yl]-3-(4-chlorophenyl)-1-oxopropan-2-yl]-3-(dimethylamino)propanamide
CID 23575029
N-[3-(4-chlorophenyl)-1-[3-[cyclohexyl-(2-phenylacetyl)amino]azetidin-1-yl]-1-oxopropan-2-yl]-3-(dimethylamino)propanamide
CID 23575018
N-[3-(4-chlorophenyl)-1-[3-[methylsulfonyl(propan-2-yl)amino]pyrrolidin-1-yl]-1-oxopropan-2-yl]-3-(dimethylamino)propanamide
CID 23575026
N-[1-[2-(3-aminopropanoylamino)-3-(4-chlorophenyl)propanoyl]pyrrolidin-3-yl]-N-cyclopentyl-3-methylbutanamide
CID 23574990
N-[(3S)-1-[(2R)-2-(3-aminopropanoylamino)-3-(4-chlorophenyl)propanoyl]pyrrolidin-3-yl]-N-cyclopentyl-3-methylbutanamide
CID 58633936
(3R)-N-[(2R)-3-(4-chlorophenyl)-1-[(3S)-3-[cyclohexyl(methylsulfonyl)amino]pyrrolidin-1-yl]-1-oxopropan-2-yl]-1,2,3,4-tetrahydroisoquinoline-3-carboxamide
CID 11433244
N-[(3S)-1-[(2R)-2-(3-aminopropanoylamino)-3-(4-chlorophenyl)propanoyl]pyrrolidin-3-yl]-N-cyclopentylfuran-2-carboxamide
CID 58633979
N-[1-[3-(4-chlorophenyl)-2-[[2-(methylamino)acetyl]amino]propanoyl]pyrrolidin-3-yl]-N-cyclohexyl-2-methylpropanamide
CID 11753741
N-[3-(4-chlorophenyl)-1-[4-cyclohexyl-4-(1,2,4-triazol-1-ylmethyl)piperidin-1-yl]-1-oxopropan-2-yl]-3-(dimethylamino)propanamide
CID 23588994
1-[1-[(2R)-3-(4-chlorophenyl)-2-[(4-phenylcyclohexyl)amino]propanoyl]-3-methylpiperidin-4-yl]-1-cyclohexyl-3,3-dimethylurea
CID 69447153
1-[1-[(2R)-3-(4-chlorophenyl)-2-[(1-methylsulfonylpiperidin-4-yl)amino]propanoyl]piperidin-4-yl]-1-cyclohexyl-3,3-dimethylurea
CID 69447947

Frequently Asked Questions

What is the IUPAC name of N-[1-[3-[benzenesulfonyl(cyclohexyl)amino]pyrrolidin-1-yl]-3-(4-chlorophenyl)-1-oxopropan-2-yl]-3-(dimethylamino)propanamide?
The IUPAC name of N-[1-[3-[benzenesulfonyl(cyclohexyl)amino]pyrrolidin-1-yl]-3-(4-chlorophenyl)-1-oxopropan-2-yl]-3-(dimethylamino)propanamide (CID 23575031) is N-[1-[3-[benzenesulfonyl(cyclohexyl)amino]pyrrolidin-1-yl]-3-(4-chlorophenyl)-1-oxopropan-2-yl]-3-(dimethylamino)propanamide.
What is the SMILES notation for N-[1-[3-[benzenesulfonyl(cyclohexyl)amino]pyrrolidin-1-yl]-3-(4-chlorophenyl)-1-oxopropan-2-yl]-3-(dimethylamino)propanamide?
The canonical SMILES for N-[1-[3-[benzenesulfonyl(cyclohexyl)amino]pyrrolidin-1-yl]-3-(4-chlorophenyl)-1-oxopropan-2-yl]-3-(dimethylamino)propanamide is CN(C)CCC(=O)NC(Cc1ccc(Cl)cc1)C(=O)N1CCC(N(C2CCCCC2)S(=O)(=O)c2ccccc2)C1.
What is the InChIKey of N-[1-[3-[benzenesulfonyl(cyclohexyl)amino]pyrrolidin-1-yl]-3-(4-chlorophenyl)-1-oxopropan-2-yl]-3-(dimethylamino)propanamide?
The InChIKey is BCVYTLRDGGFSSG-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H41ClN4O4S/c1-33(2)19-18-29(36)32-28(21-23-13-15-24(31)16-14-23)30(37)34-20-17-26(22-34)35(25-9-5-3-6-10-25)40(38,39)27-11-7-4-8-12-27/h4,7-8,11-16,25-26,28H,3,5-6,9-10,17-22H2,1-2H3,(H,32,36).
What are the key properties of N-[1-[3-[benzenesulfonyl(cyclohexyl)amino]pyrrolidin-1-yl]-3-(4-chlorophenyl)-1-oxopropan-2-yl]-3-(dimethylamino)propanamide?
N-[1-[3-[benzenesulfonyl(cyclohexyl)amino]pyrrolidin-1-yl]-3-(4-chlorophenyl)-1-oxopropan-2-yl]-3-(dimethylamino)propanamide has a molecular weight of 589.20 g/mol, XLogP of 3.94, 11 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[1-[3-[benzenesulfonyl(cyclohexyl)amino]pyrrolidin-1-yl]-3-(4-chlorophenyl)-1-oxopropan-2-yl]-3-(dimethylamino)propanamide is sourced from PubChem (CID 23575031), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).