4-chloro-N-(3-methylphenyl)butane-1-sulfonamide

C11H16ClNO2S — CID 116815142

IUPAC4-chloro-N-(3-methylphenyl)butane-1-sulfonamide
SMILESCc1cccc(NS(=O)(=O)CCCCCl)c1
InChIInChI=1S/C11H16ClNO2S/c1-10-5-4-6-11(9-10)13-16(14,15)8-3-2-7-12/h4-6,9,13H,2-3,7-8H2,1H3
InChIKeyMBJCLLNAPDRTRV-UHFFFAOYSA-N
MW261.77 g/mol
LogP2.76
Rot. Bonds6

About 4-chloro-N-(3-methylphenyl)butane-1-sulfonamide

4-chloro-N-(3-methylphenyl)butane-1-sulfonamide (PubChem CID 116815142) has the molecular formula C11H16ClNO2S and a molecular weight of 261.77 g/mol. Its IUPAC name is 4-chloro-N-(3-methylphenyl)butane-1-sulfonamide.

Molecular Properties

Compound Name4-chloro-N-(3-methylphenyl)butane-1-sulfonamide
PubChem CID116815142
Molecular FormulaC11H16ClNO2S
Molecular Weight261.77 g/mol
Exact Mass261.06
IUPAC Name4-chloro-N-(3-methylphenyl)butane-1-sulfonamide
SMILESCc1cccc(NS(=O)(=O)CCCCCl)c1
InChIInChI=1S/C11H16ClNO2S/c1-10-5-4-6-11(9-10)13-16(14,15)8-3-2-7-12/h4-6,9,13H,2-3,7-8H2,1H3
InChIKeyMBJCLLNAPDRTRV-UHFFFAOYSA-N
XLogP2.76
TPSA46.17 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds6
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500261.77
LogP ≤ 52.76
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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

3-iodo-N-(3-methylphenyl)propane-1-sulfonamide
CID 146534327
4-chloro-N-(3-methylsulfanylphenyl)butane-1-sulfonamide
CID 116814788
4-chloro-N-phenylbutane-1-sulfonamide
CID 116814759
N-(3-acetylphenyl)-4-chlorobutane-1-sulfonamide
CID 116814959
4-chloro-N-[3-[(dimethylamino)methyl]phenyl]butane-1-sulfonamide
CID 116815596
N-[3-(4-chlorobutylsulfonylamino)phenyl]propanamide
CID 116815957
N-(3-methylphenyl)-2-phenoxyethanesulfonamide
CID 90518173
N-(2-chloroethylsulfamoyl)-3-methylaniline
CID 58039057
4-chloro-N-[4-(methanesulfonamido)phenyl]butane-1-sulfonamide
CID 116815007
3-(4-chlorobutylsulfonylamino)-N-propylbenzamide
CID 116815540
4-chloro-N-(2,6-dibromo-4-methylphenyl)butane-1-sulfonamide
CID 116814857
N-(4-bromo-3-fluorophenyl)-4-chlorobutane-1-sulfonamide
CID 116816273

Frequently Asked Questions

What is the IUPAC name of 4-chloro-N-(3-methylphenyl)butane-1-sulfonamide?
The IUPAC name of 4-chloro-N-(3-methylphenyl)butane-1-sulfonamide (CID 116815142) is 4-chloro-N-(3-methylphenyl)butane-1-sulfonamide.
What is the SMILES notation for 4-chloro-N-(3-methylphenyl)butane-1-sulfonamide?
The canonical SMILES for 4-chloro-N-(3-methylphenyl)butane-1-sulfonamide is Cc1cccc(NS(=O)(=O)CCCCCl)c1.
What is the InChIKey of 4-chloro-N-(3-methylphenyl)butane-1-sulfonamide?
The InChIKey is MBJCLLNAPDRTRV-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H16ClNO2S/c1-10-5-4-6-11(9-10)13-16(14,15)8-3-2-7-12/h4-6,9,13H,2-3,7-8H2,1H3.
What are the key properties of 4-chloro-N-(3-methylphenyl)butane-1-sulfonamide?
4-chloro-N-(3-methylphenyl)butane-1-sulfonamide has a molecular weight of 261.77 g/mol, XLogP of 2.76, 6 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 4-chloro-N-(3-methylphenyl)butane-1-sulfonamide is sourced from PubChem (CID 116815142), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).