N-[4-(chloromethyl)phenyl]-4-methylsulfonylbenzamide

C15H14ClNO3S — CID 114299897

IUPACN-[4-(chloromethyl)phenyl]-4-methylsulfonylbenzamide
SMILESCS(=O)(=O)c1ccc(C(=O)Nc2ccc(CCl)cc2)cc1
InChIInChI=1S/C15H14ClNO3S/c1-21(19,20)14-8-4-12(5-9-14)15(18)17-13-6-2-11(10-16)3-7-13/h2-9H,10H2,1H3,(H,17,18)
InChIKeyQWRBHISPUHFTGQ-UHFFFAOYSA-N
MW323.80 g/mol
LogP3.08
Rot. Bonds4

About N-[4-(chloromethyl)phenyl]-4-methylsulfonylbenzamide

N-[4-(chloromethyl)phenyl]-4-methylsulfonylbenzamide (PubChem CID 114299897) has the molecular formula C15H14ClNO3S and a molecular weight of 323.80 g/mol. Its IUPAC name is N-[4-(chloromethyl)phenyl]-4-methylsulfonylbenzamide.

Molecular Properties

Compound NameN-[4-(chloromethyl)phenyl]-4-methylsulfonylbenzamide
PubChem CID114299897
Molecular FormulaC15H14ClNO3S
Molecular Weight323.80 g/mol
Exact Mass323.04
IUPAC NameN-[4-(chloromethyl)phenyl]-4-methylsulfonylbenzamide
SMILESCS(=O)(=O)c1ccc(C(=O)Nc2ccc(CCl)cc2)cc1
InChIInChI=1S/C15H14ClNO3S/c1-21(19,20)14-8-4-12(5-9-14)15(18)17-13-6-2-11(10-16)3-7-13/h2-9H,10H2,1H3,(H,17,18)
InChIKeyQWRBHISPUHFTGQ-UHFFFAOYSA-N
XLogP3.08
TPSA63.24 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500323.80
LogP ≤ 53.08
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

4-(chloromethyl)-N-(4-chlorophenyl)benzamide
CID 43333316
4-[[4-(chloromethyl)benzoyl]amino]benzoic acid
CID 61251560
4-(chloromethyl)-N-[4-(4-methylpiperazin-1-yl)sulfonylphenyl]benzamide
CID 169172264
4-(dimethylsulfamoyl)-N-(4-methylsulfonylphenyl)benzamide
CID 4845311
4-methylsulfonyl-N-(4-phenylphenyl)benzamide
CID 7998967
4-(chloromethyl)-N-[4-(dimethylamino)phenyl]benzamide
CID 43617033
N-[4-[(2R)-butan-2-yl]phenyl]-4-methylsulfonylbenzamide
CID 2461107
3-chloro-4-hydroxy-N-(4-methylsulfonylphenyl)benzamide
CID 28518831
N-(3-ethylphenyl)-4-methylsulfonylbenzamide
CID 26880057
4-methylsulfonyl-N-(5,6,7,8-tetrahydronaphthalen-2-yl)benzamide
CID 141069790
4-(chloromethyl)-N-[4-[[4-(chloromethyl)benzoyl]amino]-3-methylphenyl]benzamide
CID 67251847
4-(chloromethyl)-N-(3-sulfamoylphenyl)benzamide
CID 61251224

Frequently Asked Questions

What is the IUPAC name of N-[4-(chloromethyl)phenyl]-4-methylsulfonylbenzamide?
The IUPAC name of N-[4-(chloromethyl)phenyl]-4-methylsulfonylbenzamide (CID 114299897) is N-[4-(chloromethyl)phenyl]-4-methylsulfonylbenzamide.
What is the SMILES notation for N-[4-(chloromethyl)phenyl]-4-methylsulfonylbenzamide?
The canonical SMILES for N-[4-(chloromethyl)phenyl]-4-methylsulfonylbenzamide is CS(=O)(=O)c1ccc(C(=O)Nc2ccc(CCl)cc2)cc1.
What is the InChIKey of N-[4-(chloromethyl)phenyl]-4-methylsulfonylbenzamide?
The InChIKey is QWRBHISPUHFTGQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H14ClNO3S/c1-21(19,20)14-8-4-12(5-9-14)15(18)17-13-6-2-11(10-16)3-7-13/h2-9H,10H2,1H3,(H,17,18).
What are the key properties of N-[4-(chloromethyl)phenyl]-4-methylsulfonylbenzamide?
N-[4-(chloromethyl)phenyl]-4-methylsulfonylbenzamide has a molecular weight of 323.80 g/mol, XLogP of 3.08, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-[4-(chloromethyl)phenyl]-4-methylsulfonylbenzamide is sourced from PubChem (CID 114299897), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).