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

C11H16ClNO2S2 — CID 116814788

IUPAC4-chloro-N-(3-methylsulfanylphenyl)butane-1-sulfonamide
SMILESCSc1cccc(NS(=O)(=O)CCCCCl)c1
InChIInChI=1S/C11H16ClNO2S2/c1-16-11-6-4-5-10(9-11)13-17(14,15)8-3-2-7-12/h4-6,9,13H,2-3,7-8H2,1H3
InChIKeySEPYXOKFEVIBOJ-UHFFFAOYSA-N
MW293.84 g/mol
LogP3.17
Rot. Bonds7

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

4-chloro-N-(3-methylsulfanylphenyl)butane-1-sulfonamide (PubChem CID 116814788) has the molecular formula C11H16ClNO2S2 and a molecular weight of 293.84 g/mol. Its IUPAC name is 4-chloro-N-(3-methylsulfanylphenyl)butane-1-sulfonamide.

Molecular Properties

Compound Name4-chloro-N-(3-methylsulfanylphenyl)butane-1-sulfonamide
PubChem CID116814788
Molecular FormulaC11H16ClNO2S2
Molecular Weight293.84 g/mol
Exact Mass293.03
IUPAC Name4-chloro-N-(3-methylsulfanylphenyl)butane-1-sulfonamide
SMILESCSc1cccc(NS(=O)(=O)CCCCCl)c1
InChIInChI=1S/C11H16ClNO2S2/c1-16-11-6-4-5-10(9-11)13-17(14,15)8-3-2-7-12/h4-6,9,13H,2-3,7-8H2,1H3
InChIKeySEPYXOKFEVIBOJ-UHFFFAOYSA-N
XLogP3.17
TPSA46.17 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500293.84
LogP ≤ 53.17
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

4-chloro-N-(3-methylphenyl)butane-1-sulfonamide
CID 116815142
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
4-chloro-N-(3,4,5-trifluorophenyl)butane-1-sulfonamide
CID 116816137
2-chloro-N-(4-methylsulfanylphenyl)ethanesulfonamide
CID 107650614
4-chloro-N-[4-(methanesulfonamido)phenyl]butane-1-sulfonamide
CID 116815007
3-(4-chlorobutylsulfonylamino)-N-propylbenzamide
CID 116815540
N-(4-bromo-3-fluorophenyl)-4-chlorobutane-1-sulfonamide
CID 116816273
4-chloro-N-(3,4-dimethoxyphenyl)butane-1-sulfonamide
CID 116814830
4-chloro-N-(3-fluoro-4-hydroxyphenyl)butane-1-sulfonamide
CID 116816251

Frequently Asked Questions

What is the IUPAC name of 4-chloro-N-(3-methylsulfanylphenyl)butane-1-sulfonamide?
The IUPAC name of 4-chloro-N-(3-methylsulfanylphenyl)butane-1-sulfonamide (CID 116814788) is 4-chloro-N-(3-methylsulfanylphenyl)butane-1-sulfonamide.
What is the SMILES notation for 4-chloro-N-(3-methylsulfanylphenyl)butane-1-sulfonamide?
The canonical SMILES for 4-chloro-N-(3-methylsulfanylphenyl)butane-1-sulfonamide is CSc1cccc(NS(=O)(=O)CCCCCl)c1.
What is the InChIKey of 4-chloro-N-(3-methylsulfanylphenyl)butane-1-sulfonamide?
The InChIKey is SEPYXOKFEVIBOJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H16ClNO2S2/c1-16-11-6-4-5-10(9-11)13-17(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-methylsulfanylphenyl)butane-1-sulfonamide?
4-chloro-N-(3-methylsulfanylphenyl)butane-1-sulfonamide has a molecular weight of 293.84 g/mol, XLogP of 3.17, 7 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-chloro-N-(3-methylsulfanylphenyl)butane-1-sulfonamide is sourced from PubChem (CID 116814788), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).