4-acetyl-N-(3-hydroxybutyl)benzenesulfonamide

C12H17NO4S — CID 64911235

IUPAC4-acetyl-N-(3-hydroxybutyl)benzenesulfonamide
SMILESCC(=O)c1ccc(S(=O)(=O)NCCC(C)O)cc1
InChIInChI=1S/C12H17NO4S/c1-9(14)7-8-13-18(16,17)12-5-3-11(4-6-12)10(2)15/h3-6,9,13-14H,7-8H2,1-2H3
InChIKeyDSMJAMAYHQDXFQ-UHFFFAOYSA-N
MW271.34 g/mol
LogP0.94
Rot. Bonds6

About 4-acetyl-N-(3-hydroxybutyl)benzenesulfonamide

4-acetyl-N-(3-hydroxybutyl)benzenesulfonamide (PubChem CID 64911235) has the molecular formula C12H17NO4S and a molecular weight of 271.34 g/mol. Its IUPAC name is 4-acetyl-N-(3-hydroxybutyl)benzenesulfonamide.

Molecular Properties

Compound Name4-acetyl-N-(3-hydroxybutyl)benzenesulfonamide
PubChem CID64911235
Molecular FormulaC12H17NO4S
Molecular Weight271.34 g/mol
Exact Mass271.09
IUPAC Name4-acetyl-N-(3-hydroxybutyl)benzenesulfonamide
SMILESCC(=O)c1ccc(S(=O)(=O)NCCC(C)O)cc1
InChIInChI=1S/C12H17NO4S/c1-9(14)7-8-13-18(16,17)12-5-3-11(4-6-12)10(2)15/h3-6,9,13-14H,7-8H2,1-2H3
InChIKeyDSMJAMAYHQDXFQ-UHFFFAOYSA-N
XLogP0.94
TPSA83.47 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500271.34
LogP ≤ 50.94
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Related Compounds

(2S)-4-[(4-acetylphenyl)sulfonylamino]-2-hydroxybutanoic acid
CID 104934017
4-acetyl-N-(3-methylsulfanylbutyl)benzenesulfonamide
CID 115604223
4-acetyl-N-(3-hydroxy-4,4-dimethylpentyl)benzenesulfonamide
CID 90523493
N-(3-hydroxybutyl)-4-propan-2-ylbenzenesulfonamide
CID 64913123
4-acetyl-N-propylbenzenesulfonamide
CID 2064043
4-acetyl-N-(2-chloroethyl)benzenesulfonamide
CID 61286446
N-(3-hydroxybutyl)-4-(2-methylpropoxy)benzenesulfonamide
CID 64913130
4-acetyl-N-(2,2-difluoroethyl)benzenesulfonamide
CID 79090168
2-[4-[2-[(4-acetylphenyl)sulfonylamino]ethyl]phenyl]acetic acid
CID 12945846
3-[(4-acetylphenyl)sulfonylamino]-N-methyl-N-(2-methylpropyl)propanamide
CID 134058498
4-acetyl-N-(2-methyl-3-methylsulfanylpropyl)benzenesulfonamide
CID 63959176
4-acetyl-N-(2,2-dimethoxyethyl)benzenesulfonamide
CID 60643280

Frequently Asked Questions

What is the IUPAC name of 4-acetyl-N-(3-hydroxybutyl)benzenesulfonamide?
The IUPAC name of 4-acetyl-N-(3-hydroxybutyl)benzenesulfonamide (CID 64911235) is 4-acetyl-N-(3-hydroxybutyl)benzenesulfonamide.
What is the SMILES notation for 4-acetyl-N-(3-hydroxybutyl)benzenesulfonamide?
The canonical SMILES for 4-acetyl-N-(3-hydroxybutyl)benzenesulfonamide is CC(=O)c1ccc(S(=O)(=O)NCCC(C)O)cc1.
What is the InChIKey of 4-acetyl-N-(3-hydroxybutyl)benzenesulfonamide?
The InChIKey is DSMJAMAYHQDXFQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H17NO4S/c1-9(14)7-8-13-18(16,17)12-5-3-11(4-6-12)10(2)15/h3-6,9,13-14H,7-8H2,1-2H3.
What are the key properties of 4-acetyl-N-(3-hydroxybutyl)benzenesulfonamide?
4-acetyl-N-(3-hydroxybutyl)benzenesulfonamide has a molecular weight of 271.34 g/mol, XLogP of 0.94, 6 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-acetyl-N-(3-hydroxybutyl)benzenesulfonamide is sourced from PubChem (CID 64911235), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).