N-[2-(4-chloro-3-oxobutyl)phenyl]-3-methylbenzenesulfonamide

C17H18ClNO3S — CID 163638553

IUPACN-[2-(4-chloro-3-oxobutyl)phenyl]-3-methylbenzenesulfonamide
SMILESCc1cccc(S(=O)(=O)Nc2ccccc2CCC(=O)CCl)c1
InChIInChI=1S/C17H18ClNO3S/c1-13-5-4-7-16(11-13)23(21,22)19-17-8-3-2-6-14(17)9-10-15(20)12-18/h2-8,11,19H,9-10,12H2,1H3
InChIKeyICHFQOQNTGASNH-UHFFFAOYSA-N
MW351.86 g/mol
LogP3.54
Rot. Bonds7

About N-[2-(4-chloro-3-oxobutyl)phenyl]-3-methylbenzenesulfonamide

N-[2-(4-chloro-3-oxobutyl)phenyl]-3-methylbenzenesulfonamide (PubChem CID 163638553) has the molecular formula C17H18ClNO3S and a molecular weight of 351.86 g/mol. Its IUPAC name is N-[2-(4-chloro-3-oxobutyl)phenyl]-3-methylbenzenesulfonamide.

Molecular Properties

Compound NameN-[2-(4-chloro-3-oxobutyl)phenyl]-3-methylbenzenesulfonamide
PubChem CID163638553
Molecular FormulaC17H18ClNO3S
Molecular Weight351.86 g/mol
Exact Mass351.07
IUPAC NameN-[2-(4-chloro-3-oxobutyl)phenyl]-3-methylbenzenesulfonamide
SMILESCc1cccc(S(=O)(=O)Nc2ccccc2CCC(=O)CCl)c1
InChIInChI=1S/C17H18ClNO3S/c1-13-5-4-7-16(11-13)23(21,22)19-17-8-3-2-6-14(17)9-10-15(20)12-18/h2-8,11,19H,9-10,12H2,1H3
InChIKeyICHFQOQNTGASNH-UHFFFAOYSA-N
XLogP3.54
TPSA63.24 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500351.86
LogP ≤ 53.54
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

N-(2-acetylphenyl)-3-methylbenzenesulfonamide
CID 24694730
N-(2-iodophenyl)-3-methylbenzenesulfonamide
CID 47104358
N-(2,5-dimethylphenyl)-3-methylbenzenesulfonamide
CID 47104321
N-[2-(chloromethyl)phenyl]-3,4-dimethylbenzenesulfonamide
CID 65030743
3-methyl-N-(2-phenylphenyl)benzenesulfonamide
CID 3384228
2-[(3-methylphenyl)sulfonylamino]benzenesulfonamide
CID 57266876
N-(2-butan-2-ylphenyl)-3-methylbenzenesulfonamide
CID 25036710
2-[2-[(3-bromophenyl)sulfonylamino]phenyl]acetic acid
CID 62534954
N-(2,4-dimethylphenyl)-3-methylbenzenesulfonamide
CID 47104337
N-[2-(aminomethyl)-3-methylphenyl]-3-methylbenzenesulfonamide
CID 107802273
N-(2-chloro-4-hydroxyphenyl)-3-methylbenzenesulfonamide
CID 64787368
N-[2-(chloromethyl)phenyl]-2,5-dimethylbenzenesulfonamide
CID 65031301

Frequently Asked Questions

What is the IUPAC name of N-[2-(4-chloro-3-oxobutyl)phenyl]-3-methylbenzenesulfonamide?
The IUPAC name of N-[2-(4-chloro-3-oxobutyl)phenyl]-3-methylbenzenesulfonamide (CID 163638553) is N-[2-(4-chloro-3-oxobutyl)phenyl]-3-methylbenzenesulfonamide.
What is the SMILES notation for N-[2-(4-chloro-3-oxobutyl)phenyl]-3-methylbenzenesulfonamide?
The canonical SMILES for N-[2-(4-chloro-3-oxobutyl)phenyl]-3-methylbenzenesulfonamide is Cc1cccc(S(=O)(=O)Nc2ccccc2CCC(=O)CCl)c1.
What is the InChIKey of N-[2-(4-chloro-3-oxobutyl)phenyl]-3-methylbenzenesulfonamide?
The InChIKey is ICHFQOQNTGASNH-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H18ClNO3S/c1-13-5-4-7-16(11-13)23(21,22)19-17-8-3-2-6-14(17)9-10-15(20)12-18/h2-8,11,19H,9-10,12H2,1H3.
What are the key properties of N-[2-(4-chloro-3-oxobutyl)phenyl]-3-methylbenzenesulfonamide?
N-[2-(4-chloro-3-oxobutyl)phenyl]-3-methylbenzenesulfonamide has a molecular weight of 351.86 g/mol, XLogP of 3.54, 7 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-[2-(4-chloro-3-oxobutyl)phenyl]-3-methylbenzenesulfonamide is sourced from PubChem (CID 163638553), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).