2-amino-N-[3-(4-chlorophenyl)-1-[4-[2-(methanesulfonamido)phenyl]piperazin-1-yl]-1-oxopropan-2-yl]-3-phenylpropanamide

C29H34ClN5O4S — CID 21060102

IUPAC2-amino-N-[3-(4-chlorophenyl)-1-[4-[2-(methanesulfonamido)phenyl]piperazin-1-yl]-1-oxopropan-2-yl]-3-phenylpropanamide
SMILESCS(=O)(=O)Nc1ccccc1N1CCN(C(=O)C(Cc2ccc(Cl)cc2)NC(=O)C(N)Cc2ccccc2)CC1
InChIInChI=1S/C29H34ClN5O4S/c1-40(38,39)33-25-9-5-6-10-27(25)34-15-17-35(18-16-34)29(37)26(20-22-11-13-23(30)14-12-22)32-28(36)24(31)19-21-7-3-2-4-8-21/h2-14,24,26,33H,15-20,31H2,1H3,(H,32,36)
InChIKeyYQPXGACQRRNLPV-UHFFFAOYSA-N
MW584.14 g/mol
LogP2.66
Rot. Bonds10

About 2-amino-N-[3-(4-chlorophenyl)-1-[4-[2-(methanesulfonamido)phenyl]piperazin-1-yl]-1-oxopropan-2-yl]-3-phenylpropanamide

2-amino-N-[3-(4-chlorophenyl)-1-[4-[2-(methanesulfonamido)phenyl]piperazin-1-yl]-1-oxopropan-2-yl]-3-phenylpropanamide (PubChem CID 21060102) has the molecular formula C29H34ClN5O4S and a molecular weight of 584.14 g/mol. Its IUPAC name is 2-amino-N-[3-(4-chlorophenyl)-1-[4-[2-(methanesulfonamido)phenyl]piperazin-1-yl]-1-oxopropan-2-yl]-3-phenylpropanamide.

Molecular Properties

Compound Name2-amino-N-[3-(4-chlorophenyl)-1-[4-[2-(methanesulfonamido)phenyl]piperazin-1-yl]-1-oxopropan-2-yl]-3-phenylpropanamide
PubChem CID21060102
Molecular FormulaC29H34ClN5O4S
Molecular Weight584.14 g/mol
Exact Mass583.20
IUPAC Name2-amino-N-[3-(4-chlorophenyl)-1-[4-[2-(methanesulfonamido)phenyl]piperazin-1-yl]-1-oxopropan-2-yl]-3-phenylpropanamide
SMILESCS(=O)(=O)Nc1ccccc1N1CCN(C(=O)C(Cc2ccc(Cl)cc2)NC(=O)C(N)Cc2ccccc2)CC1
InChIInChI=1S/C29H34ClN5O4S/c1-40(38,39)33-25-9-5-6-10-27(25)34-15-17-35(18-16-34)29(37)26(20-22-11-13-23(30)14-12-22)32-28(36)24(31)19-21-7-3-2-4-8-21/h2-14,24,26,33H,15-20,31H2,1H3,(H,32,36)
InChIKeyYQPXGACQRRNLPV-UHFFFAOYSA-N
XLogP2.66
TPSA124.84 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds10
Heavy Atoms40
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500584.14
LogP ≤ 52.66
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

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Related Compounds

(2S)-2-amino-N-[(2R)-3-(4-chlorophenyl)-1-[4-[2-(methanesulfonamido)phenyl]piperazin-1-yl]-1-oxopropan-2-yl]-3-phenylpropanamide
CID 10281832
N-[(2R)-3-(4-chlorophenyl)-1-[4-[2-(methanesulfonamido)phenyl]piperazin-1-yl]-1-oxopropan-2-yl]-4-(trifluoromethyl)benzamide
CID 10304327
N-[(2R)-3-(4-chlorophenyl)-1-[4-[2-(methanesulfonamido)phenyl]piperazin-1-yl]-1-oxopropan-2-yl]-4-oxochromene-2-carboxamide
CID 58733025
(3R)-3-[[(2R)-3-(4-chlorophenyl)-1-[4-[2-(methanesulfonamido)phenyl]piperazin-1-yl]-1-oxopropan-2-yl]carbamoyl]-3,4-dihydro-1H-isoquinoline-2-carboxylic acid
CID 69073805
1-[(2R)-3-(4-chlorophenyl)-1-[4-[2-(methanesulfonamido)phenyl]piperazin-1-yl]-1-oxopropan-2-yl]-3-(piperidin-4-ylmethyl)urea
CID 21060081
N-[2-[4-[(2R)-3-(4-chlorophenyl)-2-[[4-(dimethylamino)phenyl]methylamino]propanoyl]piperazin-1-yl]phenyl]methanesulfonamide;molecular hydrogen
CID 158870377
(2R)-2-amino-3-(4-chlorophenyl)-1-[4-(2-methylsulfonylphenyl)piperazin-1-yl]propan-1-one
CID 58996760
N-[2-[4-[(2R)-2-amino-3-(4-chlorophenyl)propyl]piperazin-1-yl]phenyl]methanesulfonamide
CID 69076640
N-[2-[4-[(2R)-3-(4-chlorophenyl)-2-[[(3S)-1,2,3,4-tetrahydroisoquinolin-3-yl]methylamino]propanoyl]piperazin-1-yl]phenyl]methanesulfonamide
CID 58714315
tert-butyl (3S)-3-[[(2R)-3-(4-chlorophenyl)-1-[4-[2-(methanesulfonamido)phenyl]piperazin-1-yl]-1-oxopropan-2-yl]carbamoyl]-3,4-dihydro-1H-isoquinoline-2-carboxylate
CID 69075325
N-[2-[4-[(2R)-3-(4-chlorophenyl)-2-[(piperidin-4-ylmethylamino)methylamino]propanoyl]piperazin-1-yl]phenyl]methanesulfonamide;methane;molecular hydrogen
CID 162106609
(2S)-2-[[(2S)-2-amino-3-phenylpropanoyl]amino]-3-(4-chlorophenyl)propanoic acid
CID 175869880

Frequently Asked Questions

What is the IUPAC name of 2-amino-N-[3-(4-chlorophenyl)-1-[4-[2-(methanesulfonamido)phenyl]piperazin-1-yl]-1-oxopropan-2-yl]-3-phenylpropanamide?
The IUPAC name of 2-amino-N-[3-(4-chlorophenyl)-1-[4-[2-(methanesulfonamido)phenyl]piperazin-1-yl]-1-oxopropan-2-yl]-3-phenylpropanamide (CID 21060102) is 2-amino-N-[3-(4-chlorophenyl)-1-[4-[2-(methanesulfonamido)phenyl]piperazin-1-yl]-1-oxopropan-2-yl]-3-phenylpropanamide.
What is the SMILES notation for 2-amino-N-[3-(4-chlorophenyl)-1-[4-[2-(methanesulfonamido)phenyl]piperazin-1-yl]-1-oxopropan-2-yl]-3-phenylpropanamide?
The canonical SMILES for 2-amino-N-[3-(4-chlorophenyl)-1-[4-[2-(methanesulfonamido)phenyl]piperazin-1-yl]-1-oxopropan-2-yl]-3-phenylpropanamide is CS(=O)(=O)Nc1ccccc1N1CCN(C(=O)C(Cc2ccc(Cl)cc2)NC(=O)C(N)Cc2ccccc2)CC1.
What is the InChIKey of 2-amino-N-[3-(4-chlorophenyl)-1-[4-[2-(methanesulfonamido)phenyl]piperazin-1-yl]-1-oxopropan-2-yl]-3-phenylpropanamide?
The InChIKey is YQPXGACQRRNLPV-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H34ClN5O4S/c1-40(38,39)33-25-9-5-6-10-27(25)34-15-17-35(18-16-34)29(37)26(20-22-11-13-23(30)14-12-22)32-28(36)24(31)19-21-7-3-2-4-8-21/h2-14,24,26,33H,15-20,31H2,1H3,(H,32,36).
What are the key properties of 2-amino-N-[3-(4-chlorophenyl)-1-[4-[2-(methanesulfonamido)phenyl]piperazin-1-yl]-1-oxopropan-2-yl]-3-phenylpropanamide?
2-amino-N-[3-(4-chlorophenyl)-1-[4-[2-(methanesulfonamido)phenyl]piperazin-1-yl]-1-oxopropan-2-yl]-3-phenylpropanamide has a molecular weight of 584.14 g/mol, XLogP of 2.66, 10 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-amino-N-[3-(4-chlorophenyl)-1-[4-[2-(methanesulfonamido)phenyl]piperazin-1-yl]-1-oxopropan-2-yl]-3-phenylpropanamide is sourced from PubChem (CID 21060102), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).