N-[1-(chloromethyl)cyclopentyl]-3-methylsulfonylbenzamide

C14H18ClNO3S — CID 114300601

IUPACN-[1-(chloromethyl)cyclopentyl]-3-methylsulfonylbenzamide
SMILESCS(=O)(=O)c1cccc(C(=O)NC2(CCl)CCCC2)c1
InChIInChI=1S/C14H18ClNO3S/c1-20(18,19)12-6-4-5-11(9-12)13(17)16-14(10-15)7-2-3-8-14/h4-6,9H,2-3,7-8,10H2,1H3,(H,16,17)
InChIKeyDGGQDJCNWYOUDS-UHFFFAOYSA-N
MW315.82 g/mol
LogP2.37
Rot. Bonds4

About N-[1-(chloromethyl)cyclopentyl]-3-methylsulfonylbenzamide

N-[1-(chloromethyl)cyclopentyl]-3-methylsulfonylbenzamide (PubChem CID 114300601) has the molecular formula C14H18ClNO3S and a molecular weight of 315.82 g/mol. Its IUPAC name is N-[1-(chloromethyl)cyclopentyl]-3-methylsulfonylbenzamide.

Molecular Properties

Compound NameN-[1-(chloromethyl)cyclopentyl]-3-methylsulfonylbenzamide
PubChem CID114300601
Molecular FormulaC14H18ClNO3S
Molecular Weight315.82 g/mol
Exact Mass315.07
IUPAC NameN-[1-(chloromethyl)cyclopentyl]-3-methylsulfonylbenzamide
SMILESCS(=O)(=O)c1cccc(C(=O)NC2(CCl)CCCC2)c1
InChIInChI=1S/C14H18ClNO3S/c1-20(18,19)12-6-4-5-11(9-12)13(17)16-14(10-15)7-2-3-8-14/h4-6,9H,2-3,7-8,10H2,1H3,(H,16,17)
InChIKeyDGGQDJCNWYOUDS-UHFFFAOYSA-N
XLogP2.37
TPSA63.24 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500315.82
LogP ≤ 52.37
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-[1-(aminomethyl)cyclopentyl]-3-methylsulfonylbenzamide
CID 63753605
N-[1-(chloromethyl)cyclopentyl]-3-hydroxybenzamide
CID 114300478
3-[(1-ethylcyclobutyl)carbamoyl]benzenesulfonyl chloride
CID 113488782
N-[4-(bromomethyl)oxan-4-yl]-3-methylsulfonylbenzamide
CID 106300829
N-[(1-hydroxycyclohexyl)methyl]-3-methylsulfonylbenzamide
CID 64866337
N-hydroxy-3-methylsulfonylbenzamide
CID 24692724
N-bromo-3-methylsulfonylbenzamide
CID 174925666
2,6-dichloro-N-[1-(chloromethyl)cyclopentyl]benzamide
CID 114300519
N-[1-(5-methyl-1,2,4-oxadiazol-3-yl)cyclopentyl]-3-methylsulfonylbenzamide
CID 55528264
N-cyclopropyl-3-methylsulfonylbenzamide
CID 18105935
N-[1-(chloromethyl)cyclohexyl]-2,6-dimethoxybenzamide
CID 114303510
3-[(3-methylsulfonylbenzoyl)amino]oxolane-3-carboxylic acid
CID 64888224

Frequently Asked Questions

What is the IUPAC name of N-[1-(chloromethyl)cyclopentyl]-3-methylsulfonylbenzamide?
The IUPAC name of N-[1-(chloromethyl)cyclopentyl]-3-methylsulfonylbenzamide (CID 114300601) is N-[1-(chloromethyl)cyclopentyl]-3-methylsulfonylbenzamide.
What is the SMILES notation for N-[1-(chloromethyl)cyclopentyl]-3-methylsulfonylbenzamide?
The canonical SMILES for N-[1-(chloromethyl)cyclopentyl]-3-methylsulfonylbenzamide is CS(=O)(=O)c1cccc(C(=O)NC2(CCl)CCCC2)c1.
What is the InChIKey of N-[1-(chloromethyl)cyclopentyl]-3-methylsulfonylbenzamide?
The InChIKey is DGGQDJCNWYOUDS-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H18ClNO3S/c1-20(18,19)12-6-4-5-11(9-12)13(17)16-14(10-15)7-2-3-8-14/h4-6,9H,2-3,7-8,10H2,1H3,(H,16,17).
What are the key properties of N-[1-(chloromethyl)cyclopentyl]-3-methylsulfonylbenzamide?
N-[1-(chloromethyl)cyclopentyl]-3-methylsulfonylbenzamide has a molecular weight of 315.82 g/mol, XLogP of 2.37, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-[1-(chloromethyl)cyclopentyl]-3-methylsulfonylbenzamide is sourced from PubChem (CID 114300601), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).