5-[(4-butoxyphenyl)methyl]-2-chlorobenzenesulfonamide

C17H20ClNO3S — CID 143867948

IUPAC5-[(4-butoxyphenyl)methyl]-2-chlorobenzenesulfonamide
SMILESCCCCOc1ccc(Cc2ccc(Cl)c(S(N)(=O)=O)c2)cc1
InChIInChI=1S/C17H20ClNO3S/c1-2-3-10-22-15-7-4-13(5-8-15)11-14-6-9-16(18)17(12-14)23(19,20)21/h4-9,12H,2-3,10-11H2,1H3,(H2,19,20,21)
InChIKeyKHNHSELAPNGNPJ-UHFFFAOYSA-N
MW353.87 g/mol
LogP3.76
Rot. Bonds7

About 5-[(4-butoxyphenyl)methyl]-2-chlorobenzenesulfonamide

5-[(4-butoxyphenyl)methyl]-2-chlorobenzenesulfonamide (PubChem CID 143867948) has the molecular formula C17H20ClNO3S and a molecular weight of 353.87 g/mol. Its IUPAC name is 5-[(4-butoxyphenyl)methyl]-2-chlorobenzenesulfonamide.

Molecular Properties

Compound Name5-[(4-butoxyphenyl)methyl]-2-chlorobenzenesulfonamide
PubChem CID143867948
Molecular FormulaC17H20ClNO3S
Molecular Weight353.87 g/mol
Exact Mass353.09
IUPAC Name5-[(4-butoxyphenyl)methyl]-2-chlorobenzenesulfonamide
SMILESCCCCOc1ccc(Cc2ccc(Cl)c(S(N)(=O)=O)c2)cc1
InChIInChI=1S/C17H20ClNO3S/c1-2-3-10-22-15-7-4-13(5-8-15)11-14-6-9-16(18)17(12-14)23(19,20)21/h4-9,12H,2-3,10-11H2,1H3,(H2,19,20,21)
InChIKeyKHNHSELAPNGNPJ-UHFFFAOYSA-N
XLogP3.76
TPSA69.39 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500353.87
LogP ≤ 53.76
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 5-[(4-butoxyphenyl)methyl]-2-chlorobenzenesulfonamide?
The IUPAC name of 5-[(4-butoxyphenyl)methyl]-2-chlorobenzenesulfonamide (CID 143867948) is 5-[(4-butoxyphenyl)methyl]-2-chlorobenzenesulfonamide.
What is the SMILES notation for 5-[(4-butoxyphenyl)methyl]-2-chlorobenzenesulfonamide?
The canonical SMILES for 5-[(4-butoxyphenyl)methyl]-2-chlorobenzenesulfonamide is CCCCOc1ccc(Cc2ccc(Cl)c(S(N)(=O)=O)c2)cc1.
What is the InChIKey of 5-[(4-butoxyphenyl)methyl]-2-chlorobenzenesulfonamide?
The InChIKey is KHNHSELAPNGNPJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H20ClNO3S/c1-2-3-10-22-15-7-4-13(5-8-15)11-14-6-9-16(18)17(12-14)23(19,20)21/h4-9,12H,2-3,10-11H2,1H3,(H2,19,20,21).
What are the key properties of 5-[(4-butoxyphenyl)methyl]-2-chlorobenzenesulfonamide?
5-[(4-butoxyphenyl)methyl]-2-chlorobenzenesulfonamide has a molecular weight of 353.87 g/mol, XLogP of 3.76, 7 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[(4-butoxyphenyl)methyl]-2-chlorobenzenesulfonamide is sourced from PubChem (CID 143867948), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).