N-(2-chloroethyl)-N-cyclohexyl-1-methylpyrazole-4-sulfonamide

C12H20ClN3O2S — CID 63396730

IUPACN-(2-chloroethyl)-N-cyclohexyl-1-methylpyrazole-4-sulfonamide
SMILESCn1cc(S(=O)(=O)N(CCCl)C2CCCCC2)cn1
InChIInChI=1S/C12H20ClN3O2S/c1-15-10-12(9-14-15)19(17,18)16(8-7-13)11-5-3-2-4-6-11/h9-11H,2-8H2,1H3
InChIKeyDADBBFWALHMZEO-UHFFFAOYSA-N
MW305.83 g/mol
LogP1.98
Rot. Bonds5

About N-(2-chloroethyl)-N-cyclohexyl-1-methylpyrazole-4-sulfonamide

N-(2-chloroethyl)-N-cyclohexyl-1-methylpyrazole-4-sulfonamide (PubChem CID 63396730) has the molecular formula C12H20ClN3O2S and a molecular weight of 305.83 g/mol. Its IUPAC name is N-(2-chloroethyl)-N-cyclohexyl-1-methylpyrazole-4-sulfonamide.

Molecular Properties

Compound NameN-(2-chloroethyl)-N-cyclohexyl-1-methylpyrazole-4-sulfonamide
PubChem CID63396730
Molecular FormulaC12H20ClN3O2S
Molecular Weight305.83 g/mol
Exact Mass305.10
IUPAC NameN-(2-chloroethyl)-N-cyclohexyl-1-methylpyrazole-4-sulfonamide
SMILESCn1cc(S(=O)(=O)N(CCCl)C2CCCCC2)cn1
InChIInChI=1S/C12H20ClN3O2S/c1-15-10-12(9-14-15)19(17,18)16(8-7-13)11-5-3-2-4-6-11/h9-11H,2-8H2,1H3
InChIKeyDADBBFWALHMZEO-UHFFFAOYSA-N
XLogP1.98
TPSA55.20 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500305.83
LogP ≤ 51.98
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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-(2-chloroethyl)-N-cyclohexyl-1-methylpyrazole-4-sulfonamide?
The IUPAC name of N-(2-chloroethyl)-N-cyclohexyl-1-methylpyrazole-4-sulfonamide (CID 63396730) is N-(2-chloroethyl)-N-cyclohexyl-1-methylpyrazole-4-sulfonamide.
What is the SMILES notation for N-(2-chloroethyl)-N-cyclohexyl-1-methylpyrazole-4-sulfonamide?
The canonical SMILES for N-(2-chloroethyl)-N-cyclohexyl-1-methylpyrazole-4-sulfonamide is Cn1cc(S(=O)(=O)N(CCCl)C2CCCCC2)cn1.
What is the InChIKey of N-(2-chloroethyl)-N-cyclohexyl-1-methylpyrazole-4-sulfonamide?
The InChIKey is DADBBFWALHMZEO-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H20ClN3O2S/c1-15-10-12(9-14-15)19(17,18)16(8-7-13)11-5-3-2-4-6-11/h9-11H,2-8H2,1H3.
What are the key properties of N-(2-chloroethyl)-N-cyclohexyl-1-methylpyrazole-4-sulfonamide?
N-(2-chloroethyl)-N-cyclohexyl-1-methylpyrazole-4-sulfonamide has a molecular weight of 305.83 g/mol, XLogP of 1.98, 5 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-(2-chloroethyl)-N-cyclohexyl-1-methylpyrazole-4-sulfonamide is sourced from PubChem (CID 63396730), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).