N-[1-(2,2-difluoroethyl)pyrazol-4-yl]sulfonyl-4-ethylcyclohexane-1-carboxamide

C14H21F2N3O3S — CID 100646310

IUPACN-[1-(2,2-difluoroethyl)pyrazol-4-yl]sulfonyl-4-ethylcyclohexane-1-carboxamide
SMILESCCC1CCC(C(=O)NS(=O)(=O)c2cnn(CC(F)F)c2)CC1
InChIInChI=1S/C14H21F2N3O3S/c1-2-10-3-5-11(6-4-10)14(20)18-23(21,22)12-7-17-19(8-12)9-13(15)16/h7-8,10-11,13H,2-6,9H2,1H3,(H,18,20)
InChIKeyKXQBOQUQXDLFSS-UHFFFAOYSA-N
MW349.40 g/mol
LogP2.17
Rot. Bonds6

About N-[1-(2,2-difluoroethyl)pyrazol-4-yl]sulfonyl-4-ethylcyclohexane-1-carboxamide

N-[1-(2,2-difluoroethyl)pyrazol-4-yl]sulfonyl-4-ethylcyclohexane-1-carboxamide (PubChem CID 100646310) has the molecular formula C14H21F2N3O3S and a molecular weight of 349.40 g/mol. Its IUPAC name is N-[1-(2,2-difluoroethyl)pyrazol-4-yl]sulfonyl-4-ethylcyclohexane-1-carboxamide.

Molecular Properties

Compound NameN-[1-(2,2-difluoroethyl)pyrazol-4-yl]sulfonyl-4-ethylcyclohexane-1-carboxamide
PubChem CID100646310
Molecular FormulaC14H21F2N3O3S
Molecular Weight349.40 g/mol
Exact Mass349.13
IUPAC NameN-[1-(2,2-difluoroethyl)pyrazol-4-yl]sulfonyl-4-ethylcyclohexane-1-carboxamide
SMILESCCC1CCC(C(=O)NS(=O)(=O)c2cnn(CC(F)F)c2)CC1
InChIInChI=1S/C14H21F2N3O3S/c1-2-10-3-5-11(6-4-10)14(20)18-23(21,22)12-7-17-19(8-12)9-13(15)16/h7-8,10-11,13H,2-6,9H2,1H3,(H,18,20)
InChIKeyKXQBOQUQXDLFSS-UHFFFAOYSA-N
XLogP2.17
TPSA81.06 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500349.40
LogP ≤ 52.17
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of N-[1-(2,2-difluoroethyl)pyrazol-4-yl]sulfonyl-4-ethylcyclohexane-1-carboxamide?
The IUPAC name of N-[1-(2,2-difluoroethyl)pyrazol-4-yl]sulfonyl-4-ethylcyclohexane-1-carboxamide (CID 100646310) is N-[1-(2,2-difluoroethyl)pyrazol-4-yl]sulfonyl-4-ethylcyclohexane-1-carboxamide.
What is the SMILES notation for N-[1-(2,2-difluoroethyl)pyrazol-4-yl]sulfonyl-4-ethylcyclohexane-1-carboxamide?
The canonical SMILES for N-[1-(2,2-difluoroethyl)pyrazol-4-yl]sulfonyl-4-ethylcyclohexane-1-carboxamide is CCC1CCC(C(=O)NS(=O)(=O)c2cnn(CC(F)F)c2)CC1.
What is the InChIKey of N-[1-(2,2-difluoroethyl)pyrazol-4-yl]sulfonyl-4-ethylcyclohexane-1-carboxamide?
The InChIKey is KXQBOQUQXDLFSS-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H21F2N3O3S/c1-2-10-3-5-11(6-4-10)14(20)18-23(21,22)12-7-17-19(8-12)9-13(15)16/h7-8,10-11,13H,2-6,9H2,1H3,(H,18,20).
What are the key properties of N-[1-(2,2-difluoroethyl)pyrazol-4-yl]sulfonyl-4-ethylcyclohexane-1-carboxamide?
N-[1-(2,2-difluoroethyl)pyrazol-4-yl]sulfonyl-4-ethylcyclohexane-1-carboxamide has a molecular weight of 349.40 g/mol, XLogP of 2.17, 6 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[1-(2,2-difluoroethyl)pyrazol-4-yl]sulfonyl-4-ethylcyclohexane-1-carboxamide is sourced from PubChem (CID 100646310), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).