N-[1-(2-cyanoethyl)pyrazol-3-yl]-4,4-dimethylcyclohexane-1-sulfonamide

C14H22N4O2S — CID 84597730

IUPACN-[1-(2-cyanoethyl)pyrazol-3-yl]-4,4-dimethylcyclohexane-1-sulfonamide
SMILESCC1(C)CCC(S(=O)(=O)Nc2ccn(CCC#N)n2)CC1
InChIInChI=1S/C14H22N4O2S/c1-14(2)7-4-12(5-8-14)21(19,20)17-13-6-11-18(16-13)10-3-9-15/h6,11-12H,3-5,7-8,10H2,1-2H3,(H,16,17)
InChIKeyDFAMELARMDDQQX-UHFFFAOYSA-N
MW310.42 g/mol
LogP2.51
Rot. Bonds5

About N-[1-(2-cyanoethyl)pyrazol-3-yl]-4,4-dimethylcyclohexane-1-sulfonamide

N-[1-(2-cyanoethyl)pyrazol-3-yl]-4,4-dimethylcyclohexane-1-sulfonamide (PubChem CID 84597730) has the molecular formula C14H22N4O2S and a molecular weight of 310.42 g/mol. Its IUPAC name is N-[1-(2-cyanoethyl)pyrazol-3-yl]-4,4-dimethylcyclohexane-1-sulfonamide.

Molecular Properties

Compound NameN-[1-(2-cyanoethyl)pyrazol-3-yl]-4,4-dimethylcyclohexane-1-sulfonamide
PubChem CID84597730
Molecular FormulaC14H22N4O2S
Molecular Weight310.42 g/mol
Exact Mass310.15
IUPAC NameN-[1-(2-cyanoethyl)pyrazol-3-yl]-4,4-dimethylcyclohexane-1-sulfonamide
SMILESCC1(C)CCC(S(=O)(=O)Nc2ccn(CCC#N)n2)CC1
InChIInChI=1S/C14H22N4O2S/c1-14(2)7-4-12(5-8-14)21(19,20)17-13-6-11-18(16-13)10-3-9-15/h6,11-12H,3-5,7-8,10H2,1-2H3,(H,16,17)
InChIKeyDFAMELARMDDQQX-UHFFFAOYSA-N
XLogP2.51
TPSA87.78 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500310.42
LogP ≤ 52.51
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of N-[1-(2-cyanoethyl)pyrazol-3-yl]-4,4-dimethylcyclohexane-1-sulfonamide?
The IUPAC name of N-[1-(2-cyanoethyl)pyrazol-3-yl]-4,4-dimethylcyclohexane-1-sulfonamide (CID 84597730) is N-[1-(2-cyanoethyl)pyrazol-3-yl]-4,4-dimethylcyclohexane-1-sulfonamide.
What is the SMILES notation for N-[1-(2-cyanoethyl)pyrazol-3-yl]-4,4-dimethylcyclohexane-1-sulfonamide?
The canonical SMILES for N-[1-(2-cyanoethyl)pyrazol-3-yl]-4,4-dimethylcyclohexane-1-sulfonamide is CC1(C)CCC(S(=O)(=O)Nc2ccn(CCC#N)n2)CC1.
What is the InChIKey of N-[1-(2-cyanoethyl)pyrazol-3-yl]-4,4-dimethylcyclohexane-1-sulfonamide?
The InChIKey is DFAMELARMDDQQX-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H22N4O2S/c1-14(2)7-4-12(5-8-14)21(19,20)17-13-6-11-18(16-13)10-3-9-15/h6,11-12H,3-5,7-8,10H2,1-2H3,(H,16,17).
What are the key properties of N-[1-(2-cyanoethyl)pyrazol-3-yl]-4,4-dimethylcyclohexane-1-sulfonamide?
N-[1-(2-cyanoethyl)pyrazol-3-yl]-4,4-dimethylcyclohexane-1-sulfonamide has a molecular weight of 310.42 g/mol, XLogP of 2.51, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[1-(2-cyanoethyl)pyrazol-3-yl]-4,4-dimethylcyclohexane-1-sulfonamide is sourced from PubChem (CID 84597730), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).