3-chloro-N,2-dimethyl-N-(1-methylsulfanylbutan-2-yl)propane-1-sulfonamide

C10H22ClNO2S2 — CID 112663369

IUPAC3-chloro-N,2-dimethyl-N-(1-methylsulfanylbutan-2-yl)propane-1-sulfonamide
SMILESCCC(CSC)N(C)S(=O)(=O)CC(C)CCl
InChIInChI=1S/C10H22ClNO2S2/c1-5-10(7-15-4)12(3)16(13,14)8-9(2)6-11/h9-10H,5-8H2,1-4H3
InChIKeyRAFNCWJOJWTLLL-UHFFFAOYSA-N
MW287.88 g/mol
LogP2.26
Rot. Bonds8

About 3-chloro-N,2-dimethyl-N-(1-methylsulfanylbutan-2-yl)propane-1-sulfonamide

3-chloro-N,2-dimethyl-N-(1-methylsulfanylbutan-2-yl)propane-1-sulfonamide (PubChem CID 112663369) has the molecular formula C10H22ClNO2S2 and a molecular weight of 287.88 g/mol. Its IUPAC name is 3-chloro-N,2-dimethyl-N-(1-methylsulfanylbutan-2-yl)propane-1-sulfonamide.

Molecular Properties

Compound Name3-chloro-N,2-dimethyl-N-(1-methylsulfanylbutan-2-yl)propane-1-sulfonamide
PubChem CID112663369
Molecular FormulaC10H22ClNO2S2
Molecular Weight287.88 g/mol
Exact Mass287.08
IUPAC Name3-chloro-N,2-dimethyl-N-(1-methylsulfanylbutan-2-yl)propane-1-sulfonamide
SMILESCCC(CSC)N(C)S(=O)(=O)CC(C)CCl
InChIInChI=1S/C10H22ClNO2S2/c1-5-10(7-15-4)12(3)16(13,14)8-9(2)6-11/h9-10H,5-8H2,1-4H3
InChIKeyRAFNCWJOJWTLLL-UHFFFAOYSA-N
XLogP2.26
TPSA37.38 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds8
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500287.88
LogP ≤ 52.26
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

3-chloro-N,2-dimethyl-N-pentan-2-ylpropane-1-sulfonamide
CID 79580807
3-chloro-N-(1-methoxypropan-2-yl)-N,2-dimethylpropane-1-sulfonamide
CID 79585562
1-hydroxy-N-methyl-N-(1-methylsulfanylbutan-2-yl)propane-2-sulfonamide
CID 112666974
3-chloro-N,2-dimethyl-N-phenylpropane-1-sulfonamide
CID 79580450
1-(2-aminophenyl)-N-methyl-N-(1-methylsulfanylbutan-2-yl)methanesulfonamide
CID 112656646
2,4-dichloro-5-(chloromethyl)-N-methyl-N-(1-methylsulfanylbutan-2-yl)benzenesulfonamide
CID 115988184
3-chloro-N-ethyl-N-(1-methoxypropan-2-yl)-2-methylpropane-1-sulfonamide
CID 79585384
1-[3-(hydroxymethyl)phenyl]-N-methyl-N-(1-methylsulfanylbutan-2-yl)methanesulfonamide
CID 115988136
5-bromo-N-methyl-N-(1-methylsulfanylbutan-2-yl)thiophene-2-sulfonamide
CID 112551413
4-(1-aminoethyl)-N-methyl-N-(1-methylsulfanylbutan-2-yl)benzenesulfonamide
CID 115986116
(2S)-3-chloro-2-methylpropane-1-sulfonyl chloride
CID 10375280
3-chloro-N-cyclopropyl-2-methyl-N-(2-methylpropyl)propane-1-sulfonamide
CID 79585918

Frequently Asked Questions

What is the IUPAC name of 3-chloro-N,2-dimethyl-N-(1-methylsulfanylbutan-2-yl)propane-1-sulfonamide?
The IUPAC name of 3-chloro-N,2-dimethyl-N-(1-methylsulfanylbutan-2-yl)propane-1-sulfonamide (CID 112663369) is 3-chloro-N,2-dimethyl-N-(1-methylsulfanylbutan-2-yl)propane-1-sulfonamide.
What is the SMILES notation for 3-chloro-N,2-dimethyl-N-(1-methylsulfanylbutan-2-yl)propane-1-sulfonamide?
The canonical SMILES for 3-chloro-N,2-dimethyl-N-(1-methylsulfanylbutan-2-yl)propane-1-sulfonamide is CCC(CSC)N(C)S(=O)(=O)CC(C)CCl.
What is the InChIKey of 3-chloro-N,2-dimethyl-N-(1-methylsulfanylbutan-2-yl)propane-1-sulfonamide?
The InChIKey is RAFNCWJOJWTLLL-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H22ClNO2S2/c1-5-10(7-15-4)12(3)16(13,14)8-9(2)6-11/h9-10H,5-8H2,1-4H3.
What are the key properties of 3-chloro-N,2-dimethyl-N-(1-methylsulfanylbutan-2-yl)propane-1-sulfonamide?
3-chloro-N,2-dimethyl-N-(1-methylsulfanylbutan-2-yl)propane-1-sulfonamide has a molecular weight of 287.88 g/mol, XLogP of 2.26, 8 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-chloro-N,2-dimethyl-N-(1-methylsulfanylbutan-2-yl)propane-1-sulfonamide is sourced from PubChem (CID 112663369), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).