(2S)-2-acetamido-N-(4-butylphenyl)-4-methylsulfonylbutanamide

C17H26N2O4S — CID 7100791

IUPAC(2S)-2-acetamido-N-(4-butylphenyl)-4-methylsulfonylbutanamide
SMILESCCCCc1ccc(NC(=O)[C@H](CCS(C)(=O)=O)NC(C)=O)cc1
InChIInChI=1S/C17H26N2O4S/c1-4-5-6-14-7-9-15(10-8-14)19-17(21)16(18-13(2)20)11-12-24(3,22)23/h7-10,16H,4-6,11-12H2,1-3H3,(H,18,20)(H,19,21)/t16-/m0/s1
InChIKeySQYZDEYXOKCHDX-INIZCTEOSA-N
MW354.47 g/mol
LogP1.91
Rot. Bonds9

About (2S)-2-acetamido-N-(4-butylphenyl)-4-methylsulfonylbutanamide

(2S)-2-acetamido-N-(4-butylphenyl)-4-methylsulfonylbutanamide (PubChem CID 7100791) has the molecular formula C17H26N2O4S and a molecular weight of 354.47 g/mol. Its IUPAC name is (2S)-2-acetamido-N-(4-butylphenyl)-4-methylsulfonylbutanamide.

Molecular Properties

Compound Name(2S)-2-acetamido-N-(4-butylphenyl)-4-methylsulfonylbutanamide
PubChem CID7100791
Molecular FormulaC17H26N2O4S
Molecular Weight354.47 g/mol
Exact Mass354.16
IUPAC Name(2S)-2-acetamido-N-(4-butylphenyl)-4-methylsulfonylbutanamide
SMILESCCCCc1ccc(NC(=O)[C@H](CCS(C)(=O)=O)NC(C)=O)cc1
InChIInChI=1S/C17H26N2O4S/c1-4-5-6-14-7-9-15(10-8-14)19-17(21)16(18-13(2)20)11-12-24(3,22)23/h7-10,16H,4-6,11-12H2,1-3H3,(H,18,20)(H,19,21)/t16-/m0/s1
InChIKeySQYZDEYXOKCHDX-INIZCTEOSA-N
XLogP1.91
TPSA92.34 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds9
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500354.47
LogP ≤ 51.91
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Related Compounds

2-(4-ethylanilino)-N-[(4-sulfamoylphenyl)methyl]acetamide
CID 164621917
2-[cyclohexyl(methylsulfonyl)amino]-N-(2-ethylphenyl)acetamide
CID 848403
N-(4-acetamidophenyl)-2-(N-ethyl-2-phenylethenesulfonamido)acetamide
CID 2546747
2-(4-methyl-2-oxo-1,3-thiazol-3-yl)-N-(4-propan-2-ylphenyl)acetamide
CID 8158736
(4R)-2-(4-acetamidophenyl)-N-tetradecyl-1,3-thiazolidine-4-carboxamide
CID 23627598
(4R)-2-(3-acetamidophenyl)-N-hexadecyl-1,3-thiazolidine-4-carboxamide
CID 23656383
(4R)-2-(4-acetamidophenyl)-N-pentadecyl-1,3-thiazolidine-4-carboxamide
CID 44433144
(4R)-2-(4-acetamidophenyl)-N-hexadecyl-1,3-thiazolidine-4-carboxamide
CID 44433145
(4R)-2-(4-acetamidophenyl)-N-[(Z)-octadec-8-enyl]-1,3-thiazolidine-4-carboxamide
CID 44433147
(4R)-2-(4-aminophenyl)-N-hexadecyl-1,3-thiazolidine-4-carboxamide
CID 44433152
S-[(6S)-7-(3-methylanilino)-7-oxo-6-[[(2S)-6-oxopiperidine-2-carbonyl]amino]heptyl] ethanethioate
CID 71534516
(2S)-N-[(2S)-1-(4-methylanilino)-1-oxo-7-sulfanylheptan-2-yl]-6-oxopiperidine-2-carboxamide
CID 71534810

Frequently Asked Questions

What is the IUPAC name of (2S)-2-acetamido-N-(4-butylphenyl)-4-methylsulfonylbutanamide?
The IUPAC name of (2S)-2-acetamido-N-(4-butylphenyl)-4-methylsulfonylbutanamide (CID 7100791) is (2S)-2-acetamido-N-(4-butylphenyl)-4-methylsulfonylbutanamide.
What is the SMILES notation for (2S)-2-acetamido-N-(4-butylphenyl)-4-methylsulfonylbutanamide?
The canonical SMILES for (2S)-2-acetamido-N-(4-butylphenyl)-4-methylsulfonylbutanamide is CCCCc1ccc(NC(=O)[C@H](CCS(C)(=O)=O)NC(C)=O)cc1.
What is the InChIKey of (2S)-2-acetamido-N-(4-butylphenyl)-4-methylsulfonylbutanamide?
The InChIKey is SQYZDEYXOKCHDX-INIZCTEOSA-N. The full InChI is InChI=1S/C17H26N2O4S/c1-4-5-6-14-7-9-15(10-8-14)19-17(21)16(18-13(2)20)11-12-24(3,22)23/h7-10,16H,4-6,11-12H2,1-3H3,(H,18,20)(H,19,21)/t16-/m0/s1.
What are the key properties of (2S)-2-acetamido-N-(4-butylphenyl)-4-methylsulfonylbutanamide?
(2S)-2-acetamido-N-(4-butylphenyl)-4-methylsulfonylbutanamide has a molecular weight of 354.47 g/mol, XLogP of 1.91, 9 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-2-acetamido-N-(4-butylphenyl)-4-methylsulfonylbutanamide is sourced from PubChem (CID 7100791), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).