N-[2-[chloro(phenyl)methyl]phenyl]-4-methylbenzenesulfonamide

C20H18ClNO2S — CID 172728368

IUPACN-[2-[chloro(phenyl)methyl]phenyl]-4-methylbenzenesulfonamide
SMILESCc1ccc(S(=O)(=O)Nc2ccccc2C(Cl)c2ccccc2)cc1
InChIInChI=1S/C20H18ClNO2S/c1-15-11-13-17(14-12-15)25(23,24)22-19-10-6-5-9-18(19)20(21)16-7-3-2-4-8-16/h2-14,20,22H,1H3
InChIKeyHLMFMQXWXFHIAM-UHFFFAOYSA-N
MW371.89 g/mol
LogP5.12
Rot. Bonds5

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

N-[2-[chloro(phenyl)methyl]phenyl]-4-methylbenzenesulfonamide (PubChem CID 172728368) has the molecular formula C20H18ClNO2S and a molecular weight of 371.89 g/mol. Its IUPAC name is N-[2-[chloro(phenyl)methyl]phenyl]-4-methylbenzenesulfonamide.

Molecular Properties

Compound NameN-[2-[chloro(phenyl)methyl]phenyl]-4-methylbenzenesulfonamide
PubChem CID172728368
Molecular FormulaC20H18ClNO2S
Molecular Weight371.89 g/mol
Exact Mass371.07
IUPAC NameN-[2-[chloro(phenyl)methyl]phenyl]-4-methylbenzenesulfonamide
SMILESCc1ccc(S(=O)(=O)Nc2ccccc2C(Cl)c2ccccc2)cc1
InChIInChI=1S/C20H18ClNO2S/c1-15-11-13-17(14-12-15)25(23,24)22-19-10-6-5-9-18(19)20(21)16-7-3-2-4-8-16/h2-14,20,22H,1H3
InChIKeyHLMFMQXWXFHIAM-UHFFFAOYSA-N
XLogP5.12
TPSA46.17 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms25
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500371.89
LogP ≤ 55.12
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

N-[2-[(E)-1-hydroxy-3-phenylprop-2-enyl]phenyl]-4-methylbenzenesulfonamide
CID 102344906
1,3-bis[2-[(4-methylphenyl)sulfonylamino]phenyl]urea
CID 170548847
4-methyl-N-[2-[2-[(4-methylphenyl)sulfonylamino]phenyl]phenyl]benzenesulfonamide
CID 1010988
N-[2-(1-hydroxyethyl)phenyl]benzenesulfonamide
CID 43416706
N-[2-(3-cyclopropyl-1-hydroxyprop-2-ynyl)phenyl]-4-methylbenzenesulfonamide
CID 71501621
(2S)-2-[2-(benzenesulfonamido)phenyl]propanoic acid
CID 141071550
2-methyl-N-[2-[(4-methylphenyl)sulfonylamino]phenyl]prop-2-enamide
CID 18668318
N-[3-hydroxy-2-[(4-methylphenyl)sulfonylamino]phenyl]-4-methylbenzenesulfonamide
CID 70133555
4-methyl-N-[2-[[2-[(4-methylphenyl)sulfonylamino]phenyl]diazenyl]phenyl]benzenesulfonamide
CID 102274853
N-(2-chloro-2-phenylethyl)-4-methylbenzenesulfonamide
CID 11220593
N-[4-[(2-chlorophenyl)sulfamoyl]phenyl]-4-methylbenzenesulfonamide
CID 1318754
4-methyl-N-[2-[3-[3-[3-[2-[(4-methylphenyl)sulfonylamino]phenyl]sulfanylprop-1-ynyl]phenyl]prop-2-ynylsulfanyl]phenyl]benzenesulfonamide
CID 11115205

Frequently Asked Questions

What is the IUPAC name of N-[2-[chloro(phenyl)methyl]phenyl]-4-methylbenzenesulfonamide?
The IUPAC name of N-[2-[chloro(phenyl)methyl]phenyl]-4-methylbenzenesulfonamide (CID 172728368) is N-[2-[chloro(phenyl)methyl]phenyl]-4-methylbenzenesulfonamide.
What is the SMILES notation for N-[2-[chloro(phenyl)methyl]phenyl]-4-methylbenzenesulfonamide?
The canonical SMILES for N-[2-[chloro(phenyl)methyl]phenyl]-4-methylbenzenesulfonamide is Cc1ccc(S(=O)(=O)Nc2ccccc2C(Cl)c2ccccc2)cc1.
What is the InChIKey of N-[2-[chloro(phenyl)methyl]phenyl]-4-methylbenzenesulfonamide?
The InChIKey is HLMFMQXWXFHIAM-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H18ClNO2S/c1-15-11-13-17(14-12-15)25(23,24)22-19-10-6-5-9-18(19)20(21)16-7-3-2-4-8-16/h2-14,20,22H,1H3.
What are the key properties of N-[2-[chloro(phenyl)methyl]phenyl]-4-methylbenzenesulfonamide?
N-[2-[chloro(phenyl)methyl]phenyl]-4-methylbenzenesulfonamide has a molecular weight of 371.89 g/mol, XLogP of 5.12, 5 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for N-[2-[chloro(phenyl)methyl]phenyl]-4-methylbenzenesulfonamide is sourced from PubChem (CID 172728368), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).