2-chloro-N-propan-2-yl-N-prop-2-enylethanesulfonamide

C8H16ClNO2S — CID 107651130

IUPAC2-chloro-N-propan-2-yl-N-prop-2-enylethanesulfonamide
SMILESC=CCN(C(C)C)S(=O)(=O)CCCl
InChIInChI=1S/C8H16ClNO2S/c1-4-6-10(8(2)3)13(11,12)7-5-9/h4,8H,1,5-7H2,2-3H3
InChIKeyQVLABCPIGCZYQY-UHFFFAOYSA-N
MW225.74 g/mol
LogP1.45
Rot. Bonds6

About 2-chloro-N-propan-2-yl-N-prop-2-enylethanesulfonamide

2-chloro-N-propan-2-yl-N-prop-2-enylethanesulfonamide (PubChem CID 107651130) has the molecular formula C8H16ClNO2S and a molecular weight of 225.74 g/mol. Its IUPAC name is 2-chloro-N-propan-2-yl-N-prop-2-enylethanesulfonamide.

Molecular Properties

Compound Name2-chloro-N-propan-2-yl-N-prop-2-enylethanesulfonamide
PubChem CID107651130
Molecular FormulaC8H16ClNO2S
Molecular Weight225.74 g/mol
Exact Mass225.06
IUPAC Name2-chloro-N-propan-2-yl-N-prop-2-enylethanesulfonamide
SMILESC=CCN(C(C)C)S(=O)(=O)CCCl
InChIInChI=1S/C8H16ClNO2S/c1-4-6-10(8(2)3)13(11,12)7-5-9/h4,8H,1,5-7H2,2-3H3
InChIKeyQVLABCPIGCZYQY-UHFFFAOYSA-N
XLogP1.45
TPSA37.38 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds6
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500225.74
LogP ≤ 51.45
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 2-chloro-N-propan-2-yl-N-prop-2-enylethanesulfonamide?
The IUPAC name of 2-chloro-N-propan-2-yl-N-prop-2-enylethanesulfonamide (CID 107651130) is 2-chloro-N-propan-2-yl-N-prop-2-enylethanesulfonamide.
What is the SMILES notation for 2-chloro-N-propan-2-yl-N-prop-2-enylethanesulfonamide?
The canonical SMILES for 2-chloro-N-propan-2-yl-N-prop-2-enylethanesulfonamide is C=CCN(C(C)C)S(=O)(=O)CCCl.
What is the InChIKey of 2-chloro-N-propan-2-yl-N-prop-2-enylethanesulfonamide?
The InChIKey is QVLABCPIGCZYQY-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H16ClNO2S/c1-4-6-10(8(2)3)13(11,12)7-5-9/h4,8H,1,5-7H2,2-3H3.
What are the key properties of 2-chloro-N-propan-2-yl-N-prop-2-enylethanesulfonamide?
2-chloro-N-propan-2-yl-N-prop-2-enylethanesulfonamide has a molecular weight of 225.74 g/mol, XLogP of 1.45, 6 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-chloro-N-propan-2-yl-N-prop-2-enylethanesulfonamide is sourced from PubChem (CID 107651130), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).