(2S)-N-butyl-2-[(4-methoxy-3-methylphenyl)sulfonylamino]-3-phenylpropanamide

C21H28N2O4S — CID 28541468

IUPAC(2S)-N-butyl-2-[(4-methoxy-3-methylphenyl)sulfonylamino]-3-phenylpropanamide
SMILESCCCCNC(=O)[C@H](Cc1ccccc1)NS(=O)(=O)c1ccc(OC)c(C)c1
InChIInChI=1S/C21H28N2O4S/c1-4-5-13-22-21(24)19(15-17-9-7-6-8-10-17)23-28(25,26)18-11-12-20(27-3)16(2)14-18/h6-12,14,19,23H,4-5,13,15H2,1-3H3,(H,22,24)/t19-/m0/s1
InChIKeyJTZVDGBJXMSXFD-IBGZPJMESA-N
MW404.53 g/mol
LogP2.81
Rot. Bonds10

About (2S)-N-butyl-2-[(4-methoxy-3-methylphenyl)sulfonylamino]-3-phenylpropanamide

(2S)-N-butyl-2-[(4-methoxy-3-methylphenyl)sulfonylamino]-3-phenylpropanamide (PubChem CID 28541468) has the molecular formula C21H28N2O4S and a molecular weight of 404.53 g/mol. Its IUPAC name is (2S)-N-butyl-2-[(4-methoxy-3-methylphenyl)sulfonylamino]-3-phenylpropanamide.

Molecular Properties

Compound Name(2S)-N-butyl-2-[(4-methoxy-3-methylphenyl)sulfonylamino]-3-phenylpropanamide
PubChem CID28541468
Molecular FormulaC21H28N2O4S
Molecular Weight404.53 g/mol
Exact Mass404.18
IUPAC Name(2S)-N-butyl-2-[(4-methoxy-3-methylphenyl)sulfonylamino]-3-phenylpropanamide
SMILESCCCCNC(=O)[C@H](Cc1ccccc1)NS(=O)(=O)c1ccc(OC)c(C)c1
InChIInChI=1S/C21H28N2O4S/c1-4-5-13-22-21(24)19(15-17-9-7-6-8-10-17)23-28(25,26)18-11-12-20(27-3)16(2)14-18/h6-12,14,19,23H,4-5,13,15H2,1-3H3,(H,22,24)/t19-/m0/s1
InChIKeyJTZVDGBJXMSXFD-IBGZPJMESA-N
XLogP2.81
TPSA84.50 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds10
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500404.53
LogP ≤ 52.81
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

(2R)-2-[(4-methoxy-3-methylphenyl)sulfonylamino]-3-phenyl-N-(3-propan-2-yloxypropyl)propanamide
CID 28542046
(2R)-2-[(4-methoxy-3-methylphenyl)sulfonylamino]-N,3-diphenylpropanamide
CID 28541649
(2R)-N-(3,4-dimethylphenyl)-2-[(4-methoxy-3-methylphenyl)sulfonylamino]-3-phenylpropanamide
CID 28541703
(2S)-2-[(4-ethoxy-3-methylphenyl)sulfonylamino]-3-phenyl-N-propylpropanamide
CID 30165111
(2R)-N-[(2R)-butan-2-yl]-2-[(4-methoxy-3-methylphenyl)sulfonylamino]-3-phenylpropanamide
CID 28541476
N-butyl-2-[(2-methoxy-5-methylphenyl)sulfonylamino]-3-phenylpropanamide
CID 43871027
(2S)-N-tert-butyl-2-[(4-methoxy-3-methylphenyl)sulfonylamino]-3-phenylpropanamide
CID 28541491
(2S)-N-(2-ethyl-6-methylphenyl)-2-[(4-methoxy-3-methylphenyl)sulfonylamino]-3-phenylpropanamide
CID 28541699
(2R)-N-(2-ethyl-6-methylphenyl)-2-[(4-methoxy-3-methylphenyl)sulfonylamino]-3-phenylpropanamide
CID 28541697
2-[(3,4-dimethoxyphenyl)sulfonylamino]-3-phenyl-N-(2-phenylethyl)propanamide
CID 43870750
(2R)-2-[(4-methoxy-3-methylphenyl)sulfonylamino]-N-(3-methylphenyl)-3-phenylpropanamide
CID 28541662
(2S)-N-(2-chlorophenyl)-2-[(4-methoxy-3-methylphenyl)sulfonylamino]-3-phenylpropanamide
CID 28541743

Frequently Asked Questions

What is the IUPAC name of (2S)-N-butyl-2-[(4-methoxy-3-methylphenyl)sulfonylamino]-3-phenylpropanamide?
The IUPAC name of (2S)-N-butyl-2-[(4-methoxy-3-methylphenyl)sulfonylamino]-3-phenylpropanamide (CID 28541468) is (2S)-N-butyl-2-[(4-methoxy-3-methylphenyl)sulfonylamino]-3-phenylpropanamide.
What is the SMILES notation for (2S)-N-butyl-2-[(4-methoxy-3-methylphenyl)sulfonylamino]-3-phenylpropanamide?
The canonical SMILES for (2S)-N-butyl-2-[(4-methoxy-3-methylphenyl)sulfonylamino]-3-phenylpropanamide is CCCCNC(=O)[C@H](Cc1ccccc1)NS(=O)(=O)c1ccc(OC)c(C)c1.
What is the InChIKey of (2S)-N-butyl-2-[(4-methoxy-3-methylphenyl)sulfonylamino]-3-phenylpropanamide?
The InChIKey is JTZVDGBJXMSXFD-IBGZPJMESA-N. The full InChI is InChI=1S/C21H28N2O4S/c1-4-5-13-22-21(24)19(15-17-9-7-6-8-10-17)23-28(25,26)18-11-12-20(27-3)16(2)14-18/h6-12,14,19,23H,4-5,13,15H2,1-3H3,(H,22,24)/t19-/m0/s1.
What are the key properties of (2S)-N-butyl-2-[(4-methoxy-3-methylphenyl)sulfonylamino]-3-phenylpropanamide?
(2S)-N-butyl-2-[(4-methoxy-3-methylphenyl)sulfonylamino]-3-phenylpropanamide has a molecular weight of 404.53 g/mol, XLogP of 2.81, 10 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-N-butyl-2-[(4-methoxy-3-methylphenyl)sulfonylamino]-3-phenylpropanamide is sourced from PubChem (CID 28541468), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).