N-(1-chloro-4-methylpentan-2-yl)-2,2-dimethylpropane-1-sulfonamide

C11H24ClNO2S — CID 65030833

IUPACN-(1-chloro-4-methylpentan-2-yl)-2,2-dimethylpropane-1-sulfonamide
SMILESCC(C)CC(CCl)NS(=O)(=O)CC(C)(C)C
InChIInChI=1S/C11H24ClNO2S/c1-9(2)6-10(7-12)13-16(14,15)8-11(3,4)5/h9-10,13H,6-8H2,1-5H3
InChIKeyCOMBSHGRIMLSGO-UHFFFAOYSA-N
MW269.84 g/mol
LogP2.61
Rot. Bonds6

About N-(1-chloro-4-methylpentan-2-yl)-2,2-dimethylpropane-1-sulfonamide

N-(1-chloro-4-methylpentan-2-yl)-2,2-dimethylpropane-1-sulfonamide (PubChem CID 65030833) has the molecular formula C11H24ClNO2S and a molecular weight of 269.84 g/mol. Its IUPAC name is N-(1-chloro-4-methylpentan-2-yl)-2,2-dimethylpropane-1-sulfonamide.

Molecular Properties

Compound NameN-(1-chloro-4-methylpentan-2-yl)-2,2-dimethylpropane-1-sulfonamide
PubChem CID65030833
Molecular FormulaC11H24ClNO2S
Molecular Weight269.84 g/mol
Exact Mass269.12
IUPAC NameN-(1-chloro-4-methylpentan-2-yl)-2,2-dimethylpropane-1-sulfonamide
SMILESCC(C)CC(CCl)NS(=O)(=O)CC(C)(C)C
InChIInChI=1S/C11H24ClNO2S/c1-9(2)6-10(7-12)13-16(14,15)8-11(3,4)5/h9-10,13H,6-8H2,1-5H3
InChIKeyCOMBSHGRIMLSGO-UHFFFAOYSA-N
XLogP2.61
TPSA46.17 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds6
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500269.84
LogP ≤ 52.61
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)-2,2-dimethylpropane-1-sulfonamide?
The IUPAC name of N-(1-chloro-4-methylpentan-2-yl)-2,2-dimethylpropane-1-sulfonamide (CID 65030833) is N-(1-chloro-4-methylpentan-2-yl)-2,2-dimethylpropane-1-sulfonamide.
What is the SMILES notation for N-(1-chloro-4-methylpentan-2-yl)-2,2-dimethylpropane-1-sulfonamide?
The canonical SMILES for N-(1-chloro-4-methylpentan-2-yl)-2,2-dimethylpropane-1-sulfonamide is CC(C)CC(CCl)NS(=O)(=O)CC(C)(C)C.
What is the InChIKey of N-(1-chloro-4-methylpentan-2-yl)-2,2-dimethylpropane-1-sulfonamide?
The InChIKey is COMBSHGRIMLSGO-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H24ClNO2S/c1-9(2)6-10(7-12)13-16(14,15)8-11(3,4)5/h9-10,13H,6-8H2,1-5H3.
What are the key properties of N-(1-chloro-4-methylpentan-2-yl)-2,2-dimethylpropane-1-sulfonamide?
N-(1-chloro-4-methylpentan-2-yl)-2,2-dimethylpropane-1-sulfonamide has a molecular weight of 269.84 g/mol, XLogP of 2.61, 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)-2,2-dimethylpropane-1-sulfonamide is sourced from PubChem (CID 65030833), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).