(3S)-3-[benzenesulfonyl(methyl)amino]-N-(3-hydroxypropyl)-3-(4-methoxyphenyl)propanamide

C20H26N2O5S — CID 92647875

IUPAC(3S)-3-[benzenesulfonyl(methyl)amino]-N-(3-hydroxypropyl)-3-(4-methoxyphenyl)propanamide
SMILESCOc1ccc([C@H](CC(=O)NCCCO)N(C)S(=O)(=O)c2ccccc2)cc1
InChIInChI=1S/C20H26N2O5S/c1-22(28(25,26)18-7-4-3-5-8-18)19(15-20(24)21-13-6-14-23)16-9-11-17(27-2)12-10-16/h3-5,7-12,19,23H,6,13-15H2,1-2H3,(H,21,24)/t19-/m0/s1
InChIKeySVKGQEQPPKLCQL-IBGZPJMESA-N
MW406.50 g/mol
LogP1.95
Rot. Bonds10

About (3S)-3-[benzenesulfonyl(methyl)amino]-N-(3-hydroxypropyl)-3-(4-methoxyphenyl)propanamide

(3S)-3-[benzenesulfonyl(methyl)amino]-N-(3-hydroxypropyl)-3-(4-methoxyphenyl)propanamide (PubChem CID 92647875) has the molecular formula C20H26N2O5S and a molecular weight of 406.50 g/mol. Its IUPAC name is (3S)-3-[benzenesulfonyl(methyl)amino]-N-(3-hydroxypropyl)-3-(4-methoxyphenyl)propanamide.

Molecular Properties

Compound Name(3S)-3-[benzenesulfonyl(methyl)amino]-N-(3-hydroxypropyl)-3-(4-methoxyphenyl)propanamide
PubChem CID92647875
Molecular FormulaC20H26N2O5S
Molecular Weight406.50 g/mol
Exact Mass406.16
IUPAC Name(3S)-3-[benzenesulfonyl(methyl)amino]-N-(3-hydroxypropyl)-3-(4-methoxyphenyl)propanamide
SMILESCOc1ccc([C@H](CC(=O)NCCCO)N(C)S(=O)(=O)c2ccccc2)cc1
InChIInChI=1S/C20H26N2O5S/c1-22(28(25,26)18-7-4-3-5-8-18)19(15-20(24)21-13-6-14-23)16-9-11-17(27-2)12-10-16/h3-5,7-12,19,23H,6,13-15H2,1-2H3,(H,21,24)/t19-/m0/s1
InChIKeySVKGQEQPPKLCQL-IBGZPJMESA-N
XLogP1.95
TPSA95.94 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds10
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500406.50
LogP ≤ 51.95
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

(3S)-3-[benzenesulfonyl(methyl)amino]-N-(3-ethoxypropyl)-3-(4-methoxyphenyl)propanamide
CID 92648071
(3R)-3-[benzenesulfonyl(methyl)amino]-N-ethyl-3-(4-methoxyphenyl)propanamide
CID 92647848
(3R)-3-[benzenesulfonyl(methyl)amino]-3-(4-methoxyphenyl)-N-methylpropanamide
CID 92647846
(3S)-3-[benzenesulfonyl(methyl)amino]-3-(4-methoxyphenyl)-N-(3-morpholin-4-ylpropyl)propanamide
CID 92648113
(3S)-3-[benzenesulfonyl(methyl)amino]-3-(4-methoxyphenyl)-N-[(4-methylphenyl)methyl]propanamide
CID 92647883
(3S)-3-[benzenesulfonyl(methyl)amino]-N-[(2-chlorophenyl)methyl]-3-(4-methoxyphenyl)propanamide
CID 92647885
(3S)-3-[benzenesulfonyl(methyl)amino]-3-(4-methoxyphenyl)-N-(pyridin-2-ylmethyl)propanamide
CID 92647901
(3S)-3-[benzenesulfonyl(methyl)amino]-N-(2-chlorophenyl)-3-(4-methoxyphenyl)propanamide
CID 92647943
(3R)-3-[benzenesulfonyl(methyl)amino]-N-(2,5-dimethylphenyl)-3-(4-methoxyphenyl)propanamide
CID 92647918
(3S)-3-[benzenesulfonyl(methyl)amino]-N-cyclohexyl-3-(4-methoxyphenyl)propanamide
CID 92647867
(3S)-N-(3-acetamidophenyl)-3-[benzenesulfonyl(methyl)amino]-3-(4-methoxyphenyl)propanamide
CID 92648099
4-[[(3S)-3-[benzenesulfonyl(methyl)amino]-3-(4-methoxyphenyl)propanoyl]amino]benzamide
CID 92648025

Frequently Asked Questions

What is the IUPAC name of (3S)-3-[benzenesulfonyl(methyl)amino]-N-(3-hydroxypropyl)-3-(4-methoxyphenyl)propanamide?
The IUPAC name of (3S)-3-[benzenesulfonyl(methyl)amino]-N-(3-hydroxypropyl)-3-(4-methoxyphenyl)propanamide (CID 92647875) is (3S)-3-[benzenesulfonyl(methyl)amino]-N-(3-hydroxypropyl)-3-(4-methoxyphenyl)propanamide.
What is the SMILES notation for (3S)-3-[benzenesulfonyl(methyl)amino]-N-(3-hydroxypropyl)-3-(4-methoxyphenyl)propanamide?
The canonical SMILES for (3S)-3-[benzenesulfonyl(methyl)amino]-N-(3-hydroxypropyl)-3-(4-methoxyphenyl)propanamide is COc1ccc([C@H](CC(=O)NCCCO)N(C)S(=O)(=O)c2ccccc2)cc1.
What is the InChIKey of (3S)-3-[benzenesulfonyl(methyl)amino]-N-(3-hydroxypropyl)-3-(4-methoxyphenyl)propanamide?
The InChIKey is SVKGQEQPPKLCQL-IBGZPJMESA-N. The full InChI is InChI=1S/C20H26N2O5S/c1-22(28(25,26)18-7-4-3-5-8-18)19(15-20(24)21-13-6-14-23)16-9-11-17(27-2)12-10-16/h3-5,7-12,19,23H,6,13-15H2,1-2H3,(H,21,24)/t19-/m0/s1.
What are the key properties of (3S)-3-[benzenesulfonyl(methyl)amino]-N-(3-hydroxypropyl)-3-(4-methoxyphenyl)propanamide?
(3S)-3-[benzenesulfonyl(methyl)amino]-N-(3-hydroxypropyl)-3-(4-methoxyphenyl)propanamide has a molecular weight of 406.50 g/mol, XLogP of 1.95, 10 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (3S)-3-[benzenesulfonyl(methyl)amino]-N-(3-hydroxypropyl)-3-(4-methoxyphenyl)propanamide is sourced from PubChem (CID 92647875), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).