N-butan-2-yl-1-chloromethanesulfonamide

C5H12ClNO2S — CID 63666547

IUPACN-butan-2-yl-1-chloromethanesulfonamide
SMILESCCC(C)NS(=O)(=O)CCl
InChIInChI=1S/C5H12ClNO2S/c1-3-5(2)7-10(8,9)4-6/h5,7H,3-4H2,1-2H3
InChIKeyXEDPCSDSQGQSRX-UHFFFAOYSA-N
MW185.68 g/mol
LogP0.90
Rot. Bonds4

About N-butan-2-yl-1-chloromethanesulfonamide

N-butan-2-yl-1-chloromethanesulfonamide (PubChem CID 63666547) has the molecular formula C5H12ClNO2S and a molecular weight of 185.68 g/mol. Its IUPAC name is N-butan-2-yl-1-chloromethanesulfonamide.

Molecular Properties

Compound NameN-butan-2-yl-1-chloromethanesulfonamide
PubChem CID63666547
Molecular FormulaC5H12ClNO2S
Molecular Weight185.68 g/mol
Exact Mass185.03
IUPAC NameN-butan-2-yl-1-chloromethanesulfonamide
SMILESCCC(C)NS(=O)(=O)CCl
InChIInChI=1S/C5H12ClNO2S/c1-3-5(2)7-10(8,9)4-6/h5,7H,3-4H2,1-2H3
InChIKeyXEDPCSDSQGQSRX-UHFFFAOYSA-N
XLogP0.90
TPSA46.17 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms10
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500185.68
LogP ≤ 50.90
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

Analyze N-butan-2-yl-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-butan-2-yl-1-chloromethanesulfonamide?
The IUPAC name of N-butan-2-yl-1-chloromethanesulfonamide (CID 63666547) is N-butan-2-yl-1-chloromethanesulfonamide.
What is the SMILES notation for N-butan-2-yl-1-chloromethanesulfonamide?
The canonical SMILES for N-butan-2-yl-1-chloromethanesulfonamide is CCC(C)NS(=O)(=O)CCl.
What is the InChIKey of N-butan-2-yl-1-chloromethanesulfonamide?
The InChIKey is XEDPCSDSQGQSRX-UHFFFAOYSA-N. The full InChI is InChI=1S/C5H12ClNO2S/c1-3-5(2)7-10(8,9)4-6/h5,7H,3-4H2,1-2H3.
What are the key properties of N-butan-2-yl-1-chloromethanesulfonamide?
N-butan-2-yl-1-chloromethanesulfonamide has a molecular weight of 185.68 g/mol, XLogP of 0.90, 4 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for N-butan-2-yl-1-chloromethanesulfonamide is sourced from PubChem (CID 63666547), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).