4-chloro-N-(2-chloroethyl)-N-cyclobutyl-1-methylpyrazole-5-sulfonamide

C10H15Cl2N3O2S — CID 106316187

IUPAC4-chloro-N-(2-chloroethyl)-N-cyclobutyl-1-methylpyrazole-5-sulfonamide
SMILESCn1ncc(Cl)c1S(=O)(=O)N(CCCl)C1CCC1
InChIInChI=1S/C10H15Cl2N3O2S/c1-14-10(9(12)7-13-14)18(16,17)15(6-5-11)8-3-2-4-8/h7-8H,2-6H2,1H3
InChIKeyZMASVHMUPOOCEF-UHFFFAOYSA-N
MW312.22 g/mol
LogP1.86
Rot. Bonds5

About 4-chloro-N-(2-chloroethyl)-N-cyclobutyl-1-methylpyrazole-5-sulfonamide

4-chloro-N-(2-chloroethyl)-N-cyclobutyl-1-methylpyrazole-5-sulfonamide (PubChem CID 106316187) has the molecular formula C10H15Cl2N3O2S and a molecular weight of 312.22 g/mol. Its IUPAC name is 4-chloro-N-(2-chloroethyl)-N-cyclobutyl-1-methylpyrazole-5-sulfonamide.

Molecular Properties

Compound Name4-chloro-N-(2-chloroethyl)-N-cyclobutyl-1-methylpyrazole-5-sulfonamide
PubChem CID106316187
Molecular FormulaC10H15Cl2N3O2S
Molecular Weight312.22 g/mol
Exact Mass311.03
IUPAC Name4-chloro-N-(2-chloroethyl)-N-cyclobutyl-1-methylpyrazole-5-sulfonamide
SMILESCn1ncc(Cl)c1S(=O)(=O)N(CCCl)C1CCC1
InChIInChI=1S/C10H15Cl2N3O2S/c1-14-10(9(12)7-13-14)18(16,17)15(6-5-11)8-3-2-4-8/h7-8H,2-6H2,1H3
InChIKeyZMASVHMUPOOCEF-UHFFFAOYSA-N
XLogP1.86
TPSA55.20 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500312.22
LogP ≤ 51.86
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

N-(2-chloroethyl)-N-cyclopropyl-1-methylpyrazole-4-sulfonamide
CID 63397040
N-(2-amino-1-cyclopropylethyl)-4-chloro-N,1-dimethylpyrazole-5-sulfonamide
CID 106315477
N-(2-bromoethyl)-4-chloro-N-ethyl-1-methylpyrazole-5-sulfonamide
CID 106316010
4-chloro-N-(cyclopropylmethyl)-1-methyl-N-prop-2-ynylpyrazole-5-sulfonamide
CID 106150787
3-(2-chloroethyl)-1-(4-chloro-1-methylpyrazol-5-yl)sulfonylpiperidine
CID 106315908
4-chloro-5-[3-(2-chloroethyl)pyrrolidin-1-yl]sulfonyl-1-methylpyrazole
CID 114172618
3,5-dichloro-N-(2-chloroethyl)-N-cyclopentylbenzenesulfonamide
CID 63396941
4-chloro-N-[(2-hydroxycyclopentyl)methyl]-1-methylpyrazole-5-sulfonamide
CID 106150733
N-(3-bromopropyl)-4-chloro-1-methyl-N-propan-2-ylpyrazole-5-sulfonamide
CID 114172595
4-chloro-N-(5-hydroxypentyl)-N,1-dimethylpyrazole-5-sulfonamide
CID 106150868
4-chloro-N-[[2-(hydroxymethyl)cyclopentyl]methyl]-1-methylpyrazole-5-sulfonamide
CID 106314920
N-(2-bromoethyl)-4-chloro-1-methyl-N-(2,2,2-trifluoroethyl)pyrazole-5-sulfonamide
CID 114172631

Frequently Asked Questions

What is the IUPAC name of 4-chloro-N-(2-chloroethyl)-N-cyclobutyl-1-methylpyrazole-5-sulfonamide?
The IUPAC name of 4-chloro-N-(2-chloroethyl)-N-cyclobutyl-1-methylpyrazole-5-sulfonamide (CID 106316187) is 4-chloro-N-(2-chloroethyl)-N-cyclobutyl-1-methylpyrazole-5-sulfonamide.
What is the SMILES notation for 4-chloro-N-(2-chloroethyl)-N-cyclobutyl-1-methylpyrazole-5-sulfonamide?
The canonical SMILES for 4-chloro-N-(2-chloroethyl)-N-cyclobutyl-1-methylpyrazole-5-sulfonamide is Cn1ncc(Cl)c1S(=O)(=O)N(CCCl)C1CCC1.
What is the InChIKey of 4-chloro-N-(2-chloroethyl)-N-cyclobutyl-1-methylpyrazole-5-sulfonamide?
The InChIKey is ZMASVHMUPOOCEF-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H15Cl2N3O2S/c1-14-10(9(12)7-13-14)18(16,17)15(6-5-11)8-3-2-4-8/h7-8H,2-6H2,1H3.
What are the key properties of 4-chloro-N-(2-chloroethyl)-N-cyclobutyl-1-methylpyrazole-5-sulfonamide?
4-chloro-N-(2-chloroethyl)-N-cyclobutyl-1-methylpyrazole-5-sulfonamide has a molecular weight of 312.22 g/mol, XLogP of 1.86, 5 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-chloro-N-(2-chloroethyl)-N-cyclobutyl-1-methylpyrazole-5-sulfonamide is sourced from PubChem (CID 106316187), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).