3-chloro-N-methyl-N-(2-methylpropyl)propane-1-sulfonamide

C8H18ClNO2S — CID 43654534

IUPAC3-chloro-N-methyl-N-(2-methylpropyl)propane-1-sulfonamide
SMILESCC(C)CN(C)S(=O)(=O)CCCCl
InChIInChI=1S/C8H18ClNO2S/c1-8(2)7-10(3)13(11,12)6-4-5-9/h8H,4-7H2,1-3H3
InChIKeyFTSNPVKWJHPFQQ-UHFFFAOYSA-N
MW227.76 g/mol
LogP1.53
Rot. Bonds6

About 3-chloro-N-methyl-N-(2-methylpropyl)propane-1-sulfonamide

3-chloro-N-methyl-N-(2-methylpropyl)propane-1-sulfonamide (PubChem CID 43654534) has the molecular formula C8H18ClNO2S and a molecular weight of 227.76 g/mol. Its IUPAC name is 3-chloro-N-methyl-N-(2-methylpropyl)propane-1-sulfonamide.

Molecular Properties

Compound Name3-chloro-N-methyl-N-(2-methylpropyl)propane-1-sulfonamide
PubChem CID43654534
Molecular FormulaC8H18ClNO2S
Molecular Weight227.76 g/mol
Exact Mass227.07
IUPAC Name3-chloro-N-methyl-N-(2-methylpropyl)propane-1-sulfonamide
SMILESCC(C)CN(C)S(=O)(=O)CCCCl
InChIInChI=1S/C8H18ClNO2S/c1-8(2)7-10(3)13(11,12)6-4-5-9/h8H,4-7H2,1-3H3
InChIKeyFTSNPVKWJHPFQQ-UHFFFAOYSA-N
XLogP1.53
TPSA37.38 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds6
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500227.76
LogP ≤ 51.53
H-Bond Donors ≤ 50
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 3-chloro-N-methyl-N-(2-methylpropyl)propane-1-sulfonamide?
The IUPAC name of 3-chloro-N-methyl-N-(2-methylpropyl)propane-1-sulfonamide (CID 43654534) is 3-chloro-N-methyl-N-(2-methylpropyl)propane-1-sulfonamide.
What is the SMILES notation for 3-chloro-N-methyl-N-(2-methylpropyl)propane-1-sulfonamide?
The canonical SMILES for 3-chloro-N-methyl-N-(2-methylpropyl)propane-1-sulfonamide is CC(C)CN(C)S(=O)(=O)CCCCl.
What is the InChIKey of 3-chloro-N-methyl-N-(2-methylpropyl)propane-1-sulfonamide?
The InChIKey is FTSNPVKWJHPFQQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H18ClNO2S/c1-8(2)7-10(3)13(11,12)6-4-5-9/h8H,4-7H2,1-3H3.
What are the key properties of 3-chloro-N-methyl-N-(2-methylpropyl)propane-1-sulfonamide?
3-chloro-N-methyl-N-(2-methylpropyl)propane-1-sulfonamide has a molecular weight of 227.76 g/mol, XLogP of 1.53, 6 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3-chloro-N-methyl-N-(2-methylpropyl)propane-1-sulfonamide is sourced from PubChem (CID 43654534), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).