N-(1-chloro-4-methylpentan-2-yl)ethanesulfonamide

C8H18ClNO2S — CID 65031035

IUPACN-(1-chloro-4-methylpentan-2-yl)ethanesulfonamide
SMILESCCS(=O)(=O)NC(CCl)CC(C)C
InChIInChI=1S/C8H18ClNO2S/c1-4-13(11,12)10-8(6-9)5-7(2)3/h7-8,10H,4-6H2,1-3H3
InChIKeyWUNDBLRCCMTOMH-UHFFFAOYSA-N
MW227.76 g/mol
LogP1.58
Rot. Bonds6

About N-(1-chloro-4-methylpentan-2-yl)ethanesulfonamide

N-(1-chloro-4-methylpentan-2-yl)ethanesulfonamide (PubChem CID 65031035) has the molecular formula C8H18ClNO2S and a molecular weight of 227.76 g/mol. Its IUPAC name is N-(1-chloro-4-methylpentan-2-yl)ethanesulfonamide.

Molecular Properties

Compound NameN-(1-chloro-4-methylpentan-2-yl)ethanesulfonamide
PubChem CID65031035
Molecular FormulaC8H18ClNO2S
Molecular Weight227.76 g/mol
Exact Mass227.07
IUPAC NameN-(1-chloro-4-methylpentan-2-yl)ethanesulfonamide
SMILESCCS(=O)(=O)NC(CCl)CC(C)C
InChIInChI=1S/C8H18ClNO2S/c1-4-13(11,12)10-8(6-9)5-7(2)3/h7-8,10H,4-6H2,1-3H3
InChIKeyWUNDBLRCCMTOMH-UHFFFAOYSA-N
XLogP1.58
TPSA46.17 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds6
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500227.76
LogP ≤ 51.58
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of N-(1-chloro-4-methylpentan-2-yl)ethanesulfonamide?
The IUPAC name of N-(1-chloro-4-methylpentan-2-yl)ethanesulfonamide (CID 65031035) is N-(1-chloro-4-methylpentan-2-yl)ethanesulfonamide.
What is the SMILES notation for N-(1-chloro-4-methylpentan-2-yl)ethanesulfonamide?
The canonical SMILES for N-(1-chloro-4-methylpentan-2-yl)ethanesulfonamide is CCS(=O)(=O)NC(CCl)CC(C)C.
What is the InChIKey of N-(1-chloro-4-methylpentan-2-yl)ethanesulfonamide?
The InChIKey is WUNDBLRCCMTOMH-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H18ClNO2S/c1-4-13(11,12)10-8(6-9)5-7(2)3/h7-8,10H,4-6H2,1-3H3.
What are the key properties of N-(1-chloro-4-methylpentan-2-yl)ethanesulfonamide?
N-(1-chloro-4-methylpentan-2-yl)ethanesulfonamide has a molecular weight of 227.76 g/mol, XLogP of 1.58, 6 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for N-(1-chloro-4-methylpentan-2-yl)ethanesulfonamide is sourced from PubChem (CID 65031035), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).