4-chloro-N-[4-(methanesulfonamido)phenyl]butane-1-sulfonamide

C11H17ClN2O4S2 — CID 116815007

IUPAC4-chloro-N-[4-(methanesulfonamido)phenyl]butane-1-sulfonamide
SMILESCS(=O)(=O)Nc1ccc(NS(=O)(=O)CCCCCl)cc1
InChIInChI=1S/C11H17ClN2O4S2/c1-19(15,16)13-10-4-6-11(7-5-10)14-20(17,18)9-3-2-8-12/h4-7,13-14H,2-3,8-9H2,1H3
InChIKeyBUICYHJSYPQCOP-UHFFFAOYSA-N
MW340.85 g/mol
LogP1.82
Rot. Bonds8

About 4-chloro-N-[4-(methanesulfonamido)phenyl]butane-1-sulfonamide

4-chloro-N-[4-(methanesulfonamido)phenyl]butane-1-sulfonamide (PubChem CID 116815007) has the molecular formula C11H17ClN2O4S2 and a molecular weight of 340.85 g/mol. Its IUPAC name is 4-chloro-N-[4-(methanesulfonamido)phenyl]butane-1-sulfonamide.

Molecular Properties

Compound Name4-chloro-N-[4-(methanesulfonamido)phenyl]butane-1-sulfonamide
PubChem CID116815007
Molecular FormulaC11H17ClN2O4S2
Molecular Weight340.85 g/mol
Exact Mass340.03
IUPAC Name4-chloro-N-[4-(methanesulfonamido)phenyl]butane-1-sulfonamide
SMILESCS(=O)(=O)Nc1ccc(NS(=O)(=O)CCCCCl)cc1
InChIInChI=1S/C11H17ClN2O4S2/c1-19(15,16)13-10-4-6-11(7-5-10)14-20(17,18)9-3-2-8-12/h4-7,13-14H,2-3,8-9H2,1H3
InChIKeyBUICYHJSYPQCOP-UHFFFAOYSA-N
XLogP1.82
TPSA92.34 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500340.85
LogP ≤ 51.82
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'sulfonamide_D(2)', 'substructure': 'N/A'}, {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'alkyl_halide', 'substructure': 'N/A'}

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Related Compounds

N-[4-(methanesulfonamido)phenyl]octane-1-sulfonamide
CID 15040315
4-chloro-N-phenylbutane-1-sulfonamide
CID 116814759
4-(4-chlorobutylsulfonylamino)benzenesulfonamide
CID 3018484
4-chloro-N-(4-phenylphenyl)butane-1-sulfonamide
CID 116814969
3-chloro-N-[4-(dimethylamino)phenyl]propane-1-sulfonamide
CID 43654481
4-chloro-N-[4-(2-methoxyethoxy)phenyl]butane-1-sulfonamide
CID 116815790
4-chloro-N-(3,4-dimethoxyphenyl)butane-1-sulfonamide
CID 116814830
4-chloro-N-(3-methylphenyl)butane-1-sulfonamide
CID 116815142
4-chloro-N-(6-fluoro-3-pyridinyl)butane-1-sulfonamide
CID 103080603
N-(4-butan-2-ylphenyl)-3-chloropropane-1-sulfonamide
CID 54877159
3-chloro-N-(4-pentylphenyl)propane-1-sulfonamide
CID 61250073
4-chloro-N-(3,4,5-trifluorophenyl)butane-1-sulfonamide
CID 116816137

Frequently Asked Questions

What is the IUPAC name of 4-chloro-N-[4-(methanesulfonamido)phenyl]butane-1-sulfonamide?
The IUPAC name of 4-chloro-N-[4-(methanesulfonamido)phenyl]butane-1-sulfonamide (CID 116815007) is 4-chloro-N-[4-(methanesulfonamido)phenyl]butane-1-sulfonamide.
What is the SMILES notation for 4-chloro-N-[4-(methanesulfonamido)phenyl]butane-1-sulfonamide?
The canonical SMILES for 4-chloro-N-[4-(methanesulfonamido)phenyl]butane-1-sulfonamide is CS(=O)(=O)Nc1ccc(NS(=O)(=O)CCCCCl)cc1.
What is the InChIKey of 4-chloro-N-[4-(methanesulfonamido)phenyl]butane-1-sulfonamide?
The InChIKey is BUICYHJSYPQCOP-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H17ClN2O4S2/c1-19(15,16)13-10-4-6-11(7-5-10)14-20(17,18)9-3-2-8-12/h4-7,13-14H,2-3,8-9H2,1H3.
What are the key properties of 4-chloro-N-[4-(methanesulfonamido)phenyl]butane-1-sulfonamide?
4-chloro-N-[4-(methanesulfonamido)phenyl]butane-1-sulfonamide has a molecular weight of 340.85 g/mol, XLogP of 1.82, 8 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-chloro-N-[4-(methanesulfonamido)phenyl]butane-1-sulfonamide is sourced from PubChem (CID 116815007), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).