3-(chloromethyl)-N-(3-methylsulfonylpropyl)benzamide

C12H16ClNO3S — CID 54904905

IUPAC3-(chloromethyl)-N-(3-methylsulfonylpropyl)benzamide
SMILESCS(=O)(=O)CCCNC(=O)c1cccc(CCl)c1
InChIInChI=1S/C12H16ClNO3S/c1-18(16,17)7-3-6-14-12(15)11-5-2-4-10(8-11)9-13/h2,4-5,8H,3,6-7,9H2,1H3,(H,14,15)
InChIKeyMZJBGISPNZWHQZ-UHFFFAOYSA-N
MW289.78 g/mol
LogP1.59
Rot. Bonds6

About 3-(chloromethyl)-N-(3-methylsulfonylpropyl)benzamide

3-(chloromethyl)-N-(3-methylsulfonylpropyl)benzamide (PubChem CID 54904905) has the molecular formula C12H16ClNO3S and a molecular weight of 289.78 g/mol. Its IUPAC name is 3-(chloromethyl)-N-(3-methylsulfonylpropyl)benzamide.

Molecular Properties

Compound Name3-(chloromethyl)-N-(3-methylsulfonylpropyl)benzamide
PubChem CID54904905
Molecular FormulaC12H16ClNO3S
Molecular Weight289.78 g/mol
Exact Mass289.05
IUPAC Name3-(chloromethyl)-N-(3-methylsulfonylpropyl)benzamide
SMILESCS(=O)(=O)CCCNC(=O)c1cccc(CCl)c1
InChIInChI=1S/C12H16ClNO3S/c1-18(16,17)7-3-6-14-12(15)11-5-2-4-10(8-11)9-13/h2,4-5,8H,3,6-7,9H2,1H3,(H,14,15)
InChIKeyMZJBGISPNZWHQZ-UHFFFAOYSA-N
XLogP1.59
TPSA63.24 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500289.78
LogP ≤ 51.59
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

N-(5-amino-5-oxopentyl)-3-(chloromethyl)benzamide
CID 106234962
3-[3-(3-methylsulfonylpropylcarbamoyl)phenyl]prop-2-enoic acid
CID 76930306
3-(chloromethyl)-N-[2-(3-methylphenyl)ethyl]benzamide
CID 62314649
4-(chloromethyl)-N-(2-methylsulfonylethyl)benzamide
CID 54931961
3-[[3-(3-sulfopropylcarbamoyl)benzoyl]amino]propane-1-sulfonic acid
CID 59745137
4-bromo-3-chloro-N-(3-methylsulfonylpropyl)benzamide
CID 80972971
3-(chloromethyl)-N-[3-(3,5-dimethylpyrazol-1-yl)propyl]benzamide
CID 43470690
3-bromo-4-methyl-N-(3-methylsulfonylpropyl)benzamide
CID 79466574
2-(3-aminophenyl)-N-(3-methylsulfonylpropyl)acetamide
CID 62500011
4-(3-methylsulfonylpropylcarbamoyl)phthalic acid
CID 20769742
3-(chloromethyl)-N-[3-(5-methyl-1H-pyrazol-4-yl)propyl]benzamide
CID 62038357
3-(chloromethyl)-N-(2-methylprop-2-enyl)benzamide
CID 114615983

Frequently Asked Questions

What is the IUPAC name of 3-(chloromethyl)-N-(3-methylsulfonylpropyl)benzamide?
The IUPAC name of 3-(chloromethyl)-N-(3-methylsulfonylpropyl)benzamide (CID 54904905) is 3-(chloromethyl)-N-(3-methylsulfonylpropyl)benzamide.
What is the SMILES notation for 3-(chloromethyl)-N-(3-methylsulfonylpropyl)benzamide?
The canonical SMILES for 3-(chloromethyl)-N-(3-methylsulfonylpropyl)benzamide is CS(=O)(=O)CCCNC(=O)c1cccc(CCl)c1.
What is the InChIKey of 3-(chloromethyl)-N-(3-methylsulfonylpropyl)benzamide?
The InChIKey is MZJBGISPNZWHQZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H16ClNO3S/c1-18(16,17)7-3-6-14-12(15)11-5-2-4-10(8-11)9-13/h2,4-5,8H,3,6-7,9H2,1H3,(H,14,15).
What are the key properties of 3-(chloromethyl)-N-(3-methylsulfonylpropyl)benzamide?
3-(chloromethyl)-N-(3-methylsulfonylpropyl)benzamide has a molecular weight of 289.78 g/mol, XLogP of 1.59, 6 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(chloromethyl)-N-(3-methylsulfonylpropyl)benzamide is sourced from PubChem (CID 54904905), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).