4-butoxy-N-[(5-chloro-2-methylphenyl)methyl]benzenesulfonamide

C18H22ClNO3S — CID 3729940

IUPAC4-butoxy-N-[(5-chloro-2-methylphenyl)methyl]benzenesulfonamide
SMILESCCCCOc1ccc(S(=O)(=O)NCc2cc(Cl)ccc2C)cc1
InChIInChI=1S/C18H22ClNO3S/c1-3-4-11-23-17-7-9-18(10-8-17)24(21,22)20-13-15-12-16(19)6-5-14(15)2/h5-10,12,20H,3-4,11,13H2,1-2H3
InChIKeyBPADQMSJUOFWLR-UHFFFAOYSA-N
MW367.90 g/mol
LogP4.31
Rot. Bonds8

About 4-butoxy-N-[(5-chloro-2-methylphenyl)methyl]benzenesulfonamide

4-butoxy-N-[(5-chloro-2-methylphenyl)methyl]benzenesulfonamide (PubChem CID 3729940) has the molecular formula C18H22ClNO3S and a molecular weight of 367.90 g/mol. Its IUPAC name is 4-butoxy-N-[(5-chloro-2-methylphenyl)methyl]benzenesulfonamide.

Molecular Properties

Compound Name4-butoxy-N-[(5-chloro-2-methylphenyl)methyl]benzenesulfonamide
PubChem CID3729940
Molecular FormulaC18H22ClNO3S
Molecular Weight367.90 g/mol
Exact Mass367.10
IUPAC Name4-butoxy-N-[(5-chloro-2-methylphenyl)methyl]benzenesulfonamide
SMILESCCCCOc1ccc(S(=O)(=O)NCc2cc(Cl)ccc2C)cc1
InChIInChI=1S/C18H22ClNO3S/c1-3-4-11-23-17-7-9-18(10-8-17)24(21,22)20-13-15-12-16(19)6-5-14(15)2/h5-10,12,20H,3-4,11,13H2,1-2H3
InChIKeyBPADQMSJUOFWLR-UHFFFAOYSA-N
XLogP4.31
TPSA55.40 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds8
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500367.90
LogP ≤ 54.31
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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Related Compounds

4-butoxy-N-pentylbenzenesulfonamide
CID 139844176
4-butoxy-N-[(2,5-dimethoxyphenyl)methyl]benzenesulfonamide
CID 3684547
N-[(5-chloro-2-methylphenyl)methyl]-3-methylbenzenesulfonamide
CID 3596534
N-[2-(methylamino)ethyl]-4-pentoxybenzenesulfonamide
CID 119973145
4-ethoxy-N-[(4-fluoro-3-methylphenyl)methyl]benzenesulfonamide
CID 33040103
N-[(2,4-dichlorophenyl)methyl]-3,4-dimethylbenzenesulfonamide
CID 19680727
N-[2-(4-chloro-2-methylphenoxy)ethyl]-4-methoxybenzenesulfonamide
CID 113102633
4-butoxy-N-[(2-methyl-1,3-thiazol-4-yl)methyl]benzenesulfonamide
CID 3245366
4-chloro-N-[2-(4-chloro-2-methylphenoxy)ethyl]benzenesulfonamide
CID 113102632
4-[2-(ethylamino)ethoxy]-N-pentylbenzenesulfonamide
CID 106058279
ethyl 4-[(4-butoxyphenyl)sulfonylamino]butanoate
CID 3867578
N-[(4-ethoxyphenyl)methyl]-4-fluoro-3-methylbenzenesulfonamide
CID 95970982

Frequently Asked Questions

What is the IUPAC name of 4-butoxy-N-[(5-chloro-2-methylphenyl)methyl]benzenesulfonamide?
The IUPAC name of 4-butoxy-N-[(5-chloro-2-methylphenyl)methyl]benzenesulfonamide (CID 3729940) is 4-butoxy-N-[(5-chloro-2-methylphenyl)methyl]benzenesulfonamide.
What is the SMILES notation for 4-butoxy-N-[(5-chloro-2-methylphenyl)methyl]benzenesulfonamide?
The canonical SMILES for 4-butoxy-N-[(5-chloro-2-methylphenyl)methyl]benzenesulfonamide is CCCCOc1ccc(S(=O)(=O)NCc2cc(Cl)ccc2C)cc1.
What is the InChIKey of 4-butoxy-N-[(5-chloro-2-methylphenyl)methyl]benzenesulfonamide?
The InChIKey is BPADQMSJUOFWLR-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H22ClNO3S/c1-3-4-11-23-17-7-9-18(10-8-17)24(21,22)20-13-15-12-16(19)6-5-14(15)2/h5-10,12,20H,3-4,11,13H2,1-2H3.
What are the key properties of 4-butoxy-N-[(5-chloro-2-methylphenyl)methyl]benzenesulfonamide?
4-butoxy-N-[(5-chloro-2-methylphenyl)methyl]benzenesulfonamide has a molecular weight of 367.90 g/mol, XLogP of 4.31, 8 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-butoxy-N-[(5-chloro-2-methylphenyl)methyl]benzenesulfonamide is sourced from PubChem (CID 3729940), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).