N-(3-acetylphenyl)-4-chlorobutane-1-sulfonamide

C12H16ClNO3S — CID 116814959

IUPACN-(3-acetylphenyl)-4-chlorobutane-1-sulfonamide
SMILESCC(=O)c1cccc(NS(=O)(=O)CCCCCl)c1
InChIInChI=1S/C12H16ClNO3S/c1-10(15)11-5-4-6-12(9-11)14-18(16,17)8-3-2-7-13/h4-6,9,14H,2-3,7-8H2,1H3
InChIKeyKARSDQUBDWWQFV-UHFFFAOYSA-N
MW289.78 g/mol
LogP2.65
Rot. Bonds7

About N-(3-acetylphenyl)-4-chlorobutane-1-sulfonamide

N-(3-acetylphenyl)-4-chlorobutane-1-sulfonamide (PubChem CID 116814959) has the molecular formula C12H16ClNO3S and a molecular weight of 289.78 g/mol. Its IUPAC name is N-(3-acetylphenyl)-4-chlorobutane-1-sulfonamide.

Molecular Properties

Compound NameN-(3-acetylphenyl)-4-chlorobutane-1-sulfonamide
PubChem CID116814959
Molecular FormulaC12H16ClNO3S
Molecular Weight289.78 g/mol
Exact Mass289.05
IUPAC NameN-(3-acetylphenyl)-4-chlorobutane-1-sulfonamide
SMILESCC(=O)c1cccc(NS(=O)(=O)CCCCCl)c1
InChIInChI=1S/C12H16ClNO3S/c1-10(15)11-5-4-6-12(9-11)14-18(16,17)8-3-2-7-13/h4-6,9,14H,2-3,7-8H2,1H3
InChIKeyKARSDQUBDWWQFV-UHFFFAOYSA-N
XLogP2.65
TPSA63.24 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500289.78
LogP ≤ 52.65
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

N-(3-acetylphenyl)-1-chloromethanesulfonamide
CID 63666365
4-[(3-acetylphenyl)sulfamoyl]butanoic acid
CID 28513930
3-(4-chlorobutylsulfonylamino)-N-propylbenzamide
CID 116815540
N-[3-(4-chlorobutylsulfonylamino)phenyl]propanamide
CID 116815957
4-chloro-N-(3-methylphenyl)butane-1-sulfonamide
CID 116815142
3-(3-chloropropylsulfonylamino)-N-propylbenzamide
CID 60959205
4-chloro-N-(3-methylsulfanylphenyl)butane-1-sulfonamide
CID 116814788
4-chloro-N-phenylbutane-1-sulfonamide
CID 116814759
3-(octylsulfonylamino)benzoic acid
CID 152726076
4-chloro-N-[3-[(dimethylamino)methyl]phenyl]butane-1-sulfonamide
CID 116815596
(3-acetylphenyl)sulfamic acid
CID 12629151
N-[3-(4-aminobutylsulfonylamino)phenyl]acetamide
CID 61456491

Frequently Asked Questions

What is the IUPAC name of N-(3-acetylphenyl)-4-chlorobutane-1-sulfonamide?
The IUPAC name of N-(3-acetylphenyl)-4-chlorobutane-1-sulfonamide (CID 116814959) is N-(3-acetylphenyl)-4-chlorobutane-1-sulfonamide.
What is the SMILES notation for N-(3-acetylphenyl)-4-chlorobutane-1-sulfonamide?
The canonical SMILES for N-(3-acetylphenyl)-4-chlorobutane-1-sulfonamide is CC(=O)c1cccc(NS(=O)(=O)CCCCCl)c1.
What is the InChIKey of N-(3-acetylphenyl)-4-chlorobutane-1-sulfonamide?
The InChIKey is KARSDQUBDWWQFV-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H16ClNO3S/c1-10(15)11-5-4-6-12(9-11)14-18(16,17)8-3-2-7-13/h4-6,9,14H,2-3,7-8H2,1H3.
What are the key properties of N-(3-acetylphenyl)-4-chlorobutane-1-sulfonamide?
N-(3-acetylphenyl)-4-chlorobutane-1-sulfonamide has a molecular weight of 289.78 g/mol, XLogP of 2.65, 7 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-(3-acetylphenyl)-4-chlorobutane-1-sulfonamide is sourced from PubChem (CID 116814959), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).