3-chloro-N-propan-2-yl-N-prop-2-enylpropane-1-sulfonamide

C9H18ClNO2S — CID 60958818

IUPAC3-chloro-N-propan-2-yl-N-prop-2-enylpropane-1-sulfonamide
SMILESC=CCN(C(C)C)S(=O)(=O)CCCCl
InChIInChI=1S/C9H18ClNO2S/c1-4-7-11(9(2)3)14(12,13)8-5-6-10/h4,9H,1,5-8H2,2-3H3
InChIKeyNHKZFJRNCMATDE-UHFFFAOYSA-N
MW239.77 g/mol
LogP1.84
Rot. Bonds7

About 3-chloro-N-propan-2-yl-N-prop-2-enylpropane-1-sulfonamide

3-chloro-N-propan-2-yl-N-prop-2-enylpropane-1-sulfonamide (PubChem CID 60958818) has the molecular formula C9H18ClNO2S and a molecular weight of 239.77 g/mol. Its IUPAC name is 3-chloro-N-propan-2-yl-N-prop-2-enylpropane-1-sulfonamide.

Molecular Properties

Compound Name3-chloro-N-propan-2-yl-N-prop-2-enylpropane-1-sulfonamide
PubChem CID60958818
Molecular FormulaC9H18ClNO2S
Molecular Weight239.77 g/mol
Exact Mass239.07
IUPAC Name3-chloro-N-propan-2-yl-N-prop-2-enylpropane-1-sulfonamide
SMILESC=CCN(C(C)C)S(=O)(=O)CCCCl
InChIInChI=1S/C9H18ClNO2S/c1-4-7-11(9(2)3)14(12,13)8-5-6-10/h4,9H,1,5-8H2,2-3H3
InChIKeyNHKZFJRNCMATDE-UHFFFAOYSA-N
XLogP1.84
TPSA37.38 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds7
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500239.77
LogP ≤ 51.84
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 3-chloro-N-propan-2-yl-N-prop-2-enylpropane-1-sulfonamide?
The IUPAC name of 3-chloro-N-propan-2-yl-N-prop-2-enylpropane-1-sulfonamide (CID 60958818) is 3-chloro-N-propan-2-yl-N-prop-2-enylpropane-1-sulfonamide.
What is the SMILES notation for 3-chloro-N-propan-2-yl-N-prop-2-enylpropane-1-sulfonamide?
The canonical SMILES for 3-chloro-N-propan-2-yl-N-prop-2-enylpropane-1-sulfonamide is C=CCN(C(C)C)S(=O)(=O)CCCCl.
What is the InChIKey of 3-chloro-N-propan-2-yl-N-prop-2-enylpropane-1-sulfonamide?
The InChIKey is NHKZFJRNCMATDE-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H18ClNO2S/c1-4-7-11(9(2)3)14(12,13)8-5-6-10/h4,9H,1,5-8H2,2-3H3.
What are the key properties of 3-chloro-N-propan-2-yl-N-prop-2-enylpropane-1-sulfonamide?
3-chloro-N-propan-2-yl-N-prop-2-enylpropane-1-sulfonamide has a molecular weight of 239.77 g/mol, XLogP of 1.84, 7 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3-chloro-N-propan-2-yl-N-prop-2-enylpropane-1-sulfonamide is sourced from PubChem (CID 60958818), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).