(1S)-N-[1-(cyclopropylmethyl)pyrazol-4-yl]sulfonyl-3,3-difluorocyclohexane-1-carboxamide

C14H19F2N3O3S — CID 100735922

IUPAC(1S)-N-[1-(cyclopropylmethyl)pyrazol-4-yl]sulfonyl-3,3-difluorocyclohexane-1-carboxamide
SMILESO=C(NS(=O)(=O)c1cnn(CC2CC2)c1)[C@H]1CCCC(F)(F)C1
InChIInChI=1S/C14H19F2N3O3S/c15-14(16)5-1-2-11(6-14)13(20)18-23(21,22)12-7-17-19(9-12)8-10-3-4-10/h7,9-11H,1-6,8H2,(H,18,20)/t11-/m0/s1
InChIKeyJUAOTZGHPLOJED-NSHDSACASA-N
MW347.39 g/mol
LogP1.92
Rot. Bonds5

About (1S)-N-[1-(cyclopropylmethyl)pyrazol-4-yl]sulfonyl-3,3-difluorocyclohexane-1-carboxamide

(1S)-N-[1-(cyclopropylmethyl)pyrazol-4-yl]sulfonyl-3,3-difluorocyclohexane-1-carboxamide (PubChem CID 100735922) has the molecular formula C14H19F2N3O3S and a molecular weight of 347.39 g/mol. Its IUPAC name is (1S)-N-[1-(cyclopropylmethyl)pyrazol-4-yl]sulfonyl-3,3-difluorocyclohexane-1-carboxamide.

Molecular Properties

Compound Name(1S)-N-[1-(cyclopropylmethyl)pyrazol-4-yl]sulfonyl-3,3-difluorocyclohexane-1-carboxamide
PubChem CID100735922
Molecular FormulaC14H19F2N3O3S
Molecular Weight347.39 g/mol
Exact Mass347.11
IUPAC Name(1S)-N-[1-(cyclopropylmethyl)pyrazol-4-yl]sulfonyl-3,3-difluorocyclohexane-1-carboxamide
SMILESO=C(NS(=O)(=O)c1cnn(CC2CC2)c1)[C@H]1CCCC(F)(F)C1
InChIInChI=1S/C14H19F2N3O3S/c15-14(16)5-1-2-11(6-14)13(20)18-23(21,22)12-7-17-19(9-12)8-10-3-4-10/h7,9-11H,1-6,8H2,(H,18,20)/t11-/m0/s1
InChIKeyJUAOTZGHPLOJED-NSHDSACASA-N
XLogP1.92
TPSA81.06 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500347.39
LogP ≤ 51.92
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

Rel-(9AR,13AS)-1-[(1-ethyl-1H-pyrazol-4-YL)sulfonyl]tetradecahydro-9H-1,8-benzodiazacycloundecin-9-one
CID 110201266
1-propan-2-yl-N-[2-(trifluoromethyl)cyclohexyl]pyrazole-4-sulfonamide
CID 71997802
4,4-difluoro-N-(1-methyl-4-sulfamoylpyrazol-3-yl)cyclohexane-1-carboxamide
CID 81932599
1-propan-2-yl-N-[(1R,2S)-2-(trifluoromethyl)cyclohexyl]pyrazole-4-sulfonamide
CID 97574663
1-propan-2-yl-N-[(1S,2S)-2-(trifluoromethyl)cyclohexyl]pyrazole-4-sulfonamide
CID 97574664
1-propan-2-yl-N-[(1R,2R)-2-(trifluoromethyl)cyclohexyl]pyrazole-4-sulfonamide
CID 97574665
1-propan-2-yl-N-[(1S,2R)-2-(trifluoromethyl)cyclohexyl]pyrazole-4-sulfonamide
CID 97574666
N-[1-(2,2-difluoroethyl)pyrazol-4-yl]sulfonyl-4-ethylcyclohexane-1-carboxamide
CID 100646310
(1R)-N-[1-(cyclopropylmethyl)pyrazol-4-yl]sulfonyl-3,3-difluorocyclohexane-1-carboxamide
CID 100735912
N-(2-aminoethyl)-1-[1-(2,2,2-trifluoroethyl)pyrazol-4-yl]sulfonylpiperidine-3-carboxamide
CID 120708335
N-(2-aminoethyl)-1-[1-(2,2-difluoroethyl)pyrazol-4-yl]sulfonylpiperidine-3-carboxamide
CID 120708365
N-[2-(aminomethyl)cyclohexyl]-1-(2,2,2-trifluoroethyl)pyrazole-4-sulfonamide
CID 120711166

Frequently Asked Questions

What is the IUPAC name of (1S)-N-[1-(cyclopropylmethyl)pyrazol-4-yl]sulfonyl-3,3-difluorocyclohexane-1-carboxamide?
The IUPAC name of (1S)-N-[1-(cyclopropylmethyl)pyrazol-4-yl]sulfonyl-3,3-difluorocyclohexane-1-carboxamide (CID 100735922) is (1S)-N-[1-(cyclopropylmethyl)pyrazol-4-yl]sulfonyl-3,3-difluorocyclohexane-1-carboxamide.
What is the SMILES notation for (1S)-N-[1-(cyclopropylmethyl)pyrazol-4-yl]sulfonyl-3,3-difluorocyclohexane-1-carboxamide?
The canonical SMILES for (1S)-N-[1-(cyclopropylmethyl)pyrazol-4-yl]sulfonyl-3,3-difluorocyclohexane-1-carboxamide is O=C(NS(=O)(=O)c1cnn(CC2CC2)c1)[C@H]1CCCC(F)(F)C1.
What is the InChIKey of (1S)-N-[1-(cyclopropylmethyl)pyrazol-4-yl]sulfonyl-3,3-difluorocyclohexane-1-carboxamide?
The InChIKey is JUAOTZGHPLOJED-NSHDSACASA-N. The full InChI is InChI=1S/C14H19F2N3O3S/c15-14(16)5-1-2-11(6-14)13(20)18-23(21,22)12-7-17-19(9-12)8-10-3-4-10/h7,9-11H,1-6,8H2,(H,18,20)/t11-/m0/s1.
What are the key properties of (1S)-N-[1-(cyclopropylmethyl)pyrazol-4-yl]sulfonyl-3,3-difluorocyclohexane-1-carboxamide?
(1S)-N-[1-(cyclopropylmethyl)pyrazol-4-yl]sulfonyl-3,3-difluorocyclohexane-1-carboxamide has a molecular weight of 347.39 g/mol, XLogP of 1.92, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (1S)-N-[1-(cyclopropylmethyl)pyrazol-4-yl]sulfonyl-3,3-difluorocyclohexane-1-carboxamide is sourced from PubChem (CID 100735922), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).