N-benzyl-1-chloromethanesulfonamide

C8H10ClNO2S — CID 3016697

IUPACN-benzyl-1-chloromethanesulfonamide
SMILESO=S(=O)(CCl)NCc1ccccc1
InChIInChI=1S/C8H10ClNO2S/c9-7-13(11,12)10-6-8-4-2-1-3-5-8/h1-5,10H,6-7H2
InChIKeyPRTWZRAABOYCEZ-UHFFFAOYSA-N
MW219.69 g/mol
LogP1.30
Rot. Bonds4

About N-benzyl-1-chloromethanesulfonamide

N-benzyl-1-chloromethanesulfonamide (PubChem CID 3016697) has the molecular formula C8H10ClNO2S and a molecular weight of 219.69 g/mol. Its IUPAC name is N-benzyl-1-chloromethanesulfonamide.

Molecular Properties

Compound NameN-benzyl-1-chloromethanesulfonamide
PubChem CID3016697
Molecular FormulaC8H10ClNO2S
Molecular Weight219.69 g/mol
Exact Mass219.01
IUPAC NameN-benzyl-1-chloromethanesulfonamide
SMILESO=S(=O)(CCl)NCc1ccccc1
InChIInChI=1S/C8H10ClNO2S/c9-7-13(11,12)10-6-8-4-2-1-3-5-8/h1-5,10H,6-7H2
InChIKeyPRTWZRAABOYCEZ-UHFFFAOYSA-N
XLogP1.30
TPSA46.17 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500219.69
LogP ≤ 51.30
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

Analyze N-benzyl-1-chloromethanesulfonamide with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of N-benzyl-1-chloromethanesulfonamide?
The IUPAC name of N-benzyl-1-chloromethanesulfonamide (CID 3016697) is N-benzyl-1-chloromethanesulfonamide.
What is the SMILES notation for N-benzyl-1-chloromethanesulfonamide?
The canonical SMILES for N-benzyl-1-chloromethanesulfonamide is O=S(=O)(CCl)NCc1ccccc1.
What is the InChIKey of N-benzyl-1-chloromethanesulfonamide?
The InChIKey is PRTWZRAABOYCEZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H10ClNO2S/c9-7-13(11,12)10-6-8-4-2-1-3-5-8/h1-5,10H,6-7H2.
What are the key properties of N-benzyl-1-chloromethanesulfonamide?
N-benzyl-1-chloromethanesulfonamide has a molecular weight of 219.69 g/mol, XLogP of 1.30, 4 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for N-benzyl-1-chloromethanesulfonamide is sourced from PubChem (CID 3016697), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).