3-chloro-N-[1-(hydroxymethyl)cyclohexyl]-2-methylpropane-1-sulfonamide

C11H22ClNO3S — CID 79585971

IUPAC3-chloro-N-[1-(hydroxymethyl)cyclohexyl]-2-methylpropane-1-sulfonamide
SMILESCC(CCl)CS(=O)(=O)NC1(CO)CCCCC1
InChIInChI=1S/C11H22ClNO3S/c1-10(7-12)8-17(15,16)13-11(9-14)5-3-2-4-6-11/h10,13-14H,2-9H2,1H3
InChIKeyLMKKNUHHZBQEOL-UHFFFAOYSA-N
MW283.82 g/mol
LogP1.48
Rot. Bonds6

About 3-chloro-N-[1-(hydroxymethyl)cyclohexyl]-2-methylpropane-1-sulfonamide

3-chloro-N-[1-(hydroxymethyl)cyclohexyl]-2-methylpropane-1-sulfonamide (PubChem CID 79585971) has the molecular formula C11H22ClNO3S and a molecular weight of 283.82 g/mol. Its IUPAC name is 3-chloro-N-[1-(hydroxymethyl)cyclohexyl]-2-methylpropane-1-sulfonamide.

Molecular Properties

Compound Name3-chloro-N-[1-(hydroxymethyl)cyclohexyl]-2-methylpropane-1-sulfonamide
PubChem CID79585971
Molecular FormulaC11H22ClNO3S
Molecular Weight283.82 g/mol
Exact Mass283.10
IUPAC Name3-chloro-N-[1-(hydroxymethyl)cyclohexyl]-2-methylpropane-1-sulfonamide
SMILESCC(CCl)CS(=O)(=O)NC1(CO)CCCCC1
InChIInChI=1S/C11H22ClNO3S/c1-10(7-12)8-17(15,16)13-11(9-14)5-3-2-4-6-11/h10,13-14H,2-9H2,1H3
InChIKeyLMKKNUHHZBQEOL-UHFFFAOYSA-N
XLogP1.48
TPSA66.40 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500283.82
LogP ≤ 51.48
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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-[1-(hydroxymethyl)cyclohexyl]-2-methylpropane-1-sulfonamide?
The IUPAC name of 3-chloro-N-[1-(hydroxymethyl)cyclohexyl]-2-methylpropane-1-sulfonamide (CID 79585971) is 3-chloro-N-[1-(hydroxymethyl)cyclohexyl]-2-methylpropane-1-sulfonamide.
What is the SMILES notation for 3-chloro-N-[1-(hydroxymethyl)cyclohexyl]-2-methylpropane-1-sulfonamide?
The canonical SMILES for 3-chloro-N-[1-(hydroxymethyl)cyclohexyl]-2-methylpropane-1-sulfonamide is CC(CCl)CS(=O)(=O)NC1(CO)CCCCC1.
What is the InChIKey of 3-chloro-N-[1-(hydroxymethyl)cyclohexyl]-2-methylpropane-1-sulfonamide?
The InChIKey is LMKKNUHHZBQEOL-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H22ClNO3S/c1-10(7-12)8-17(15,16)13-11(9-14)5-3-2-4-6-11/h10,13-14H,2-9H2,1H3.
What are the key properties of 3-chloro-N-[1-(hydroxymethyl)cyclohexyl]-2-methylpropane-1-sulfonamide?
3-chloro-N-[1-(hydroxymethyl)cyclohexyl]-2-methylpropane-1-sulfonamide has a molecular weight of 283.82 g/mol, XLogP of 1.48, 6 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-chloro-N-[1-(hydroxymethyl)cyclohexyl]-2-methylpropane-1-sulfonamide is sourced from PubChem (CID 79585971), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).