4-chloro-N-[4-(3-methylbutylamino)phenyl]benzenesulfonamide

C17H21ClN2O2S — CID 112985139

IUPAC4-chloro-N-[4-(3-methylbutylamino)phenyl]benzenesulfonamide
SMILESCC(C)CCNc1ccc(NS(=O)(=O)c2ccc(Cl)cc2)cc1
InChIInChI=1S/C17H21ClN2O2S/c1-13(2)11-12-19-15-5-7-16(8-6-15)20-23(21,22)17-9-3-14(18)4-10-17/h3-10,13,19-20H,11-12H2,1-2H3
InChIKeyJEXRNPGRBMIIFJ-UHFFFAOYSA-N
MW352.89 g/mol
LogP4.60
Rot. Bonds7

About 4-chloro-N-[4-(3-methylbutylamino)phenyl]benzenesulfonamide

4-chloro-N-[4-(3-methylbutylamino)phenyl]benzenesulfonamide (PubChem CID 112985139) has the molecular formula C17H21ClN2O2S and a molecular weight of 352.89 g/mol. Its IUPAC name is 4-chloro-N-[4-(3-methylbutylamino)phenyl]benzenesulfonamide.

Molecular Properties

Compound Name4-chloro-N-[4-(3-methylbutylamino)phenyl]benzenesulfonamide
PubChem CID112985139
Molecular FormulaC17H21ClN2O2S
Molecular Weight352.89 g/mol
Exact Mass352.10
IUPAC Name4-chloro-N-[4-(3-methylbutylamino)phenyl]benzenesulfonamide
SMILESCC(C)CCNc1ccc(NS(=O)(=O)c2ccc(Cl)cc2)cc1
InChIInChI=1S/C17H21ClN2O2S/c1-13(2)11-12-19-15-5-7-16(8-6-15)20-23(21,22)17-9-3-14(18)4-10-17/h3-10,13,19-20H,11-12H2,1-2H3
InChIKeyJEXRNPGRBMIIFJ-UHFFFAOYSA-N
XLogP4.60
TPSA58.20 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500352.89
LogP ≤ 54.60
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Related Compounds

4-ethyl-N-[4-(3-methylbutylamino)phenyl]benzenesulfonamide
CID 112985145
4-chloro-N-[5-(3-methylbutylamino)-2-pyridinyl]benzenesulfonamide
CID 113030332
N-[4-(3-methylbutylamino)phenyl]-4-propan-2-yloxybenzenesulfonamide
CID 112985174
N-[4-(butylamino)phenyl]-4-chlorobenzenesulfonamide
CID 112980277
N-(4-chlorophenyl)-4-(2-methylpropyl)benzenesulfonamide
CID 22773341
4-chloro-N-[4-(propan-2-ylamino)phenyl]benzenesulfonamide
CID 112979886
3,4-dimethoxy-N-[4-(3-methylbutylamino)phenyl]benzenesulfonamide
CID 112985152
N-(4-chlorophenyl)-4-(ethylsulfonylamino)benzenesulfonamide
CID 22202641
4-[(4-chlorophenyl)sulfonylamino]-N-(4-methylphenyl)benzenesulfonamide
CID 3719852
4-[(4-chlorophenyl)sulfonylamino]-N-ethylbenzenesulfonamide
CID 22203365
4-chloro-N-(4-methylpentyl)benzenesulfonamide
CID 3318500
N-(4-chlorophenyl)-4-[2-(methylamino)ethyl]benzenesulfonamide
CID 106060850

Frequently Asked Questions

What is the IUPAC name of 4-chloro-N-[4-(3-methylbutylamino)phenyl]benzenesulfonamide?
The IUPAC name of 4-chloro-N-[4-(3-methylbutylamino)phenyl]benzenesulfonamide (CID 112985139) is 4-chloro-N-[4-(3-methylbutylamino)phenyl]benzenesulfonamide.
What is the SMILES notation for 4-chloro-N-[4-(3-methylbutylamino)phenyl]benzenesulfonamide?
The canonical SMILES for 4-chloro-N-[4-(3-methylbutylamino)phenyl]benzenesulfonamide is CC(C)CCNc1ccc(NS(=O)(=O)c2ccc(Cl)cc2)cc1.
What is the InChIKey of 4-chloro-N-[4-(3-methylbutylamino)phenyl]benzenesulfonamide?
The InChIKey is JEXRNPGRBMIIFJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H21ClN2O2S/c1-13(2)11-12-19-15-5-7-16(8-6-15)20-23(21,22)17-9-3-14(18)4-10-17/h3-10,13,19-20H,11-12H2,1-2H3.
What are the key properties of 4-chloro-N-[4-(3-methylbutylamino)phenyl]benzenesulfonamide?
4-chloro-N-[4-(3-methylbutylamino)phenyl]benzenesulfonamide has a molecular weight of 352.89 g/mol, XLogP of 4.60, 7 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-chloro-N-[4-(3-methylbutylamino)phenyl]benzenesulfonamide is sourced from PubChem (CID 112985139), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).