cis-(1S,2R)-N-[4-cyano-3-(trifluoromethyl)phenyl]sulfonyl-2-pyridin-3-ylcyclopropane-1-carboxamide

C17H12F3N3O3S — CID 99638693

IUPACcis-(1S,2R)-N-[4-cyano-3-(trifluoromethyl)phenyl]sulfonyl-2-pyridin-3-ylcyclopropane-1-carboxamide
SMILESN#Cc1ccc(S(=O)(=O)NC(=O)[C@H]2C[C@H]2c2cccnc2)cc1C(F)(F)F
InChIInChI=1S/C17H12F3N3O3S/c18-17(19,20)15-6-12(4-3-10(15)8-21)27(25,26)23-16(24)14-7-13(14)11-2-1-5-22-9-11/h1-6,9,13-14H,7H2,(H,23,24)/t13-,14-/m0/s1
InChIKeySNJGQVOUELDYGB-KBPBESRZSA-N
MW395.36 g/mol
LogP2.58
Rot. Bonds4

About cis-(1S,2R)-N-[4-cyano-3-(trifluoromethyl)phenyl]sulfonyl-2-pyridin-3-ylcyclopropane-1-carboxamide

cis-(1S,2R)-N-[4-cyano-3-(trifluoromethyl)phenyl]sulfonyl-2-pyridin-3-ylcyclopropane-1-carboxamide (PubChem CID 99638693) has the molecular formula C17H12F3N3O3S and a molecular weight of 395.36 g/mol. Its IUPAC name is cis-(1S,2R)-N-[4-cyano-3-(trifluoromethyl)phenyl]sulfonyl-2-pyridin-3-ylcyclopropane-1-carboxamide.

Molecular Properties

Compound Namecis-(1S,2R)-N-[4-cyano-3-(trifluoromethyl)phenyl]sulfonyl-2-pyridin-3-ylcyclopropane-1-carboxamide
PubChem CID99638693
Molecular FormulaC17H12F3N3O3S
Molecular Weight395.36 g/mol
Exact Mass395.06
IUPAC Namecis-(1S,2R)-N-[4-cyano-3-(trifluoromethyl)phenyl]sulfonyl-2-pyridin-3-ylcyclopropane-1-carboxamide
SMILESN#Cc1ccc(S(=O)(=O)NC(=O)[C@H]2C[C@H]2c2cccnc2)cc1C(F)(F)F
InChIInChI=1S/C17H12F3N3O3S/c18-17(19,20)15-6-12(4-3-10(15)8-21)27(25,26)23-16(24)14-7-13(14)11-2-1-5-22-9-11/h1-6,9,13-14H,7H2,(H,23,24)/t13-,14-/m0/s1
InChIKeySNJGQVOUELDYGB-KBPBESRZSA-N
XLogP2.58
TPSA99.92 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500395.36
LogP ≤ 52.58
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

cis-(1R,2S)-N-(4-acetylphenyl)sulfonyl-2-pyridin-3-ylcyclopropane-1-carboxamide
CID 99638630
N-[4-cyano-3-(trifluoromethyl)phenyl]sulfonyl-5-methyloxolane-2-carboxamide
CID 91644693
cis-(1S,2R)-N-isoquinolin-5-ylsulfonyl-2-pyridin-3-ylcyclopropane-1-carboxamide
CID 99604975
trans-(1R,2R)-N-[(2,4-dimethyl-1,3-thiazol-5-yl)sulfonyl]-2-pyridin-3-ylcyclopropane-1-carboxamide
CID 99630404
N-[4-[(6-methyl-3-pyridinyl)sulfonyl]phenyl]-2-pyridin-3-ylcyclopropane-1-carboxamide
CID 123586966
(2S)-N-[4-cyano-3-(trifluoromethyl)phenyl]sulfonyl-2-methylbutanamide
CID 94188912
methyl N-[(2S)-1-[[4-cyano-3-(trifluoromethyl)phenyl]sulfonylamino]-1-oxopropan-2-yl]carbamate
CID 166189234
N-[5-(benzenesulfonyl)-2-pyridinyl]-2-pyridin-3-ylcyclopropane-1-carboxamide
CID 123896535
trans-(1S,2S)-2-(3-cyanophenyl)-N-(4-methoxyphenyl)sulfonylcyclopropane-1-carboxamide
CID 96824653
2-pyridin-3-yl-N-[1-[4-(trifluoromethyl)phenyl]ethyl]cyclopropane-1-carboxamide
CID 49323730
N-[4-cyano-3-(trifluoromethyl)phenyl]sulfonyl-3-(1,1-dioxo-1,2-thiazolidin-2-yl)benzamide
CID 55824238
N-[5-[4-cyano-3-(trifluoromethyl)phenoxy]-1,2,3,3a,4,5,6,6a-octahydropentalen-2-yl]pyridine-3-carboxamide
CID 155219142

Frequently Asked Questions

What is the IUPAC name of cis-(1S,2R)-N-[4-cyano-3-(trifluoromethyl)phenyl]sulfonyl-2-pyridin-3-ylcyclopropane-1-carboxamide?
The IUPAC name of cis-(1S,2R)-N-[4-cyano-3-(trifluoromethyl)phenyl]sulfonyl-2-pyridin-3-ylcyclopropane-1-carboxamide (CID 99638693) is cis-(1S,2R)-N-[4-cyano-3-(trifluoromethyl)phenyl]sulfonyl-2-pyridin-3-ylcyclopropane-1-carboxamide.
What is the SMILES notation for cis-(1S,2R)-N-[4-cyano-3-(trifluoromethyl)phenyl]sulfonyl-2-pyridin-3-ylcyclopropane-1-carboxamide?
The canonical SMILES for cis-(1S,2R)-N-[4-cyano-3-(trifluoromethyl)phenyl]sulfonyl-2-pyridin-3-ylcyclopropane-1-carboxamide is N#Cc1ccc(S(=O)(=O)NC(=O)[C@H]2C[C@H]2c2cccnc2)cc1C(F)(F)F.
What is the InChIKey of cis-(1S,2R)-N-[4-cyano-3-(trifluoromethyl)phenyl]sulfonyl-2-pyridin-3-ylcyclopropane-1-carboxamide?
The InChIKey is SNJGQVOUELDYGB-KBPBESRZSA-N. The full InChI is InChI=1S/C17H12F3N3O3S/c18-17(19,20)15-6-12(4-3-10(15)8-21)27(25,26)23-16(24)14-7-13(14)11-2-1-5-22-9-11/h1-6,9,13-14H,7H2,(H,23,24)/t13-,14-/m0/s1.
What are the key properties of cis-(1S,2R)-N-[4-cyano-3-(trifluoromethyl)phenyl]sulfonyl-2-pyridin-3-ylcyclopropane-1-carboxamide?
cis-(1S,2R)-N-[4-cyano-3-(trifluoromethyl)phenyl]sulfonyl-2-pyridin-3-ylcyclopropane-1-carboxamide has a molecular weight of 395.36 g/mol, XLogP of 2.58, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for cis-(1S,2R)-N-[4-cyano-3-(trifluoromethyl)phenyl]sulfonyl-2-pyridin-3-ylcyclopropane-1-carboxamide is sourced from PubChem (CID 99638693), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).