(3S)-N-butyl-3-(4-chlorophenyl)-3-(methanesulfonamido)propanamide

C14H21ClN2O3S — CID 100783583

IUPAC(3S)-N-butyl-3-(4-chlorophenyl)-3-(methanesulfonamido)propanamide
SMILESCCCCNC(=O)C[C@H](NS(C)(=O)=O)c1ccc(Cl)cc1
InChIInChI=1S/C14H21ClN2O3S/c1-3-4-9-16-14(18)10-13(17-21(2,19)20)11-5-7-12(15)8-6-11/h5-8,13,17H,3-4,9-10H2,1-2H3,(H,16,18)/t13-/m0/s1
InChIKeyDKRBHZZKLXQSPB-ZDUSSCGKSA-N
MW332.85 g/mol
LogP2.24
Rot. Bonds8

About (3S)-N-butyl-3-(4-chlorophenyl)-3-(methanesulfonamido)propanamide

(3S)-N-butyl-3-(4-chlorophenyl)-3-(methanesulfonamido)propanamide (PubChem CID 100783583) has the molecular formula C14H21ClN2O3S and a molecular weight of 332.85 g/mol. Its IUPAC name is (3S)-N-butyl-3-(4-chlorophenyl)-3-(methanesulfonamido)propanamide.

Molecular Properties

Compound Name(3S)-N-butyl-3-(4-chlorophenyl)-3-(methanesulfonamido)propanamide
PubChem CID100783583
Molecular FormulaC14H21ClN2O3S
Molecular Weight332.85 g/mol
Exact Mass332.10
IUPAC Name(3S)-N-butyl-3-(4-chlorophenyl)-3-(methanesulfonamido)propanamide
SMILESCCCCNC(=O)C[C@H](NS(C)(=O)=O)c1ccc(Cl)cc1
InChIInChI=1S/C14H21ClN2O3S/c1-3-4-9-16-14(18)10-13(17-21(2,19)20)11-5-7-12(15)8-6-11/h5-8,13,17H,3-4,9-10H2,1-2H3,(H,16,18)/t13-/m0/s1
InChIKeyDKRBHZZKLXQSPB-ZDUSSCGKSA-N
XLogP2.24
TPSA75.27 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds8
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500332.85
LogP ≤ 52.24
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

3-(4-chlorophenyl)-3-(methanesulfonamido)-N-(2-methylpropyl)propanamide
CID 133255263
(3S)-N-(3-ethoxypropyl)-3-(4-fluorophenyl)-3-(methanesulfonamido)propanamide
CID 100783250
N-(4-acetamidophenyl)-3-(4-chlorophenyl)-3-(methanesulfonamido)propanamide
CID 133255322
3-(4-chlorophenyl)-3-(methanesulfonamido)-N-(4-propan-2-ylphenyl)propanamide
CID 133255288
3-(4-chlorophenyl)-3-(methanesulfonamido)-N-phenylpropanamide
CID 133255245
(3S)-N-(2-chlorophenyl)-3-(4-chlorophenyl)-3-(methanesulfonamido)propanamide
CID 100783701
(3S)-N-ethyl-3-(4-fluorophenyl)-3-(methanesulfonamido)propanamide
CID 100782888
(3S)-N-[(1S)-1-(4-chlorophenyl)ethyl]-3-(4-fluorophenyl)-3-(methanesulfonamido)propanamide
CID 100782864
(3R)-N-(4-chloro-2-methylphenyl)-3-(4-chlorophenyl)-3-(methanesulfonamido)propanamide
CID 100783730
(3R)-N-(3-chlorophenyl)-3-(4-chlorophenyl)-3-(methanesulfonamido)propanamide
CID 100783706
(3R)-3-(4-chlorophenyl)-N-[(1R)-1-(4-fluorophenyl)ethyl]-3-(methanesulfonamido)propanamide
CID 100783556
3-(4-chlorophenyl)-3-(methanesulfonamido)-N-(2-methylphenyl)propanamide
CID 133255260

Frequently Asked Questions

What is the IUPAC name of (3S)-N-butyl-3-(4-chlorophenyl)-3-(methanesulfonamido)propanamide?
The IUPAC name of (3S)-N-butyl-3-(4-chlorophenyl)-3-(methanesulfonamido)propanamide (CID 100783583) is (3S)-N-butyl-3-(4-chlorophenyl)-3-(methanesulfonamido)propanamide.
What is the SMILES notation for (3S)-N-butyl-3-(4-chlorophenyl)-3-(methanesulfonamido)propanamide?
The canonical SMILES for (3S)-N-butyl-3-(4-chlorophenyl)-3-(methanesulfonamido)propanamide is CCCCNC(=O)C[C@H](NS(C)(=O)=O)c1ccc(Cl)cc1.
What is the InChIKey of (3S)-N-butyl-3-(4-chlorophenyl)-3-(methanesulfonamido)propanamide?
The InChIKey is DKRBHZZKLXQSPB-ZDUSSCGKSA-N. The full InChI is InChI=1S/C14H21ClN2O3S/c1-3-4-9-16-14(18)10-13(17-21(2,19)20)11-5-7-12(15)8-6-11/h5-8,13,17H,3-4,9-10H2,1-2H3,(H,16,18)/t13-/m0/s1.
What are the key properties of (3S)-N-butyl-3-(4-chlorophenyl)-3-(methanesulfonamido)propanamide?
(3S)-N-butyl-3-(4-chlorophenyl)-3-(methanesulfonamido)propanamide has a molecular weight of 332.85 g/mol, XLogP of 2.24, 8 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (3S)-N-butyl-3-(4-chlorophenyl)-3-(methanesulfonamido)propanamide is sourced from PubChem (CID 100783583), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).