N-[(1R,5S)-3,3-difluoro-5-(3-methyl-1,2,4-triazol-4-yl)cyclohexyl]-3-(1H-pyrazol-5-yl)-5-(trifluoromethyl)benzenesulfonamide

C19H19F5N6O2S — CID 67492339

IUPACN-[(1R,5S)-3,3-difluoro-5-(3-methyl-1,2,4-triazol-4-yl)cyclohexyl]-3-(1H-pyrazol-5-yl)-5-(trifluoromethyl)benzenesulfonamide
SMILESCc1nncn1[C@H]1C[C@@H](NS(=O)(=O)c2cc(-c3ccn[nH]3)cc(C(F)(F)F)c2)CC(F)(F)C1
InChIInChI=1S/C19H19F5N6O2S/c1-11-27-26-10-30(11)15-7-14(8-18(20,21)9-15)29-33(31,32)16-5-12(17-2-3-25-28-17)4-13(6-16)19(22,23)24/h2-6,10,14-15,29H,7-9H2,1H3,(H,25,28)/t14-,15+/m1/s1
InChIKeyRDZUDDBKQJLJAH-CABCVRRESA-N
MW490.46 g/mol
LogP3.70
Rot. Bonds5

About N-[(1R,5S)-3,3-difluoro-5-(3-methyl-1,2,4-triazol-4-yl)cyclohexyl]-3-(1H-pyrazol-5-yl)-5-(trifluoromethyl)benzenesulfonamide

N-[(1R,5S)-3,3-difluoro-5-(3-methyl-1,2,4-triazol-4-yl)cyclohexyl]-3-(1H-pyrazol-5-yl)-5-(trifluoromethyl)benzenesulfonamide (PubChem CID 67492339) has the molecular formula C19H19F5N6O2S and a molecular weight of 490.46 g/mol. Its IUPAC name is N-[(1R,5S)-3,3-difluoro-5-(3-methyl-1,2,4-triazol-4-yl)cyclohexyl]-3-(1H-pyrazol-5-yl)-5-(trifluoromethyl)benzenesulfonamide.

Molecular Properties

Compound NameN-[(1R,5S)-3,3-difluoro-5-(3-methyl-1,2,4-triazol-4-yl)cyclohexyl]-3-(1H-pyrazol-5-yl)-5-(trifluoromethyl)benzenesulfonamide
PubChem CID67492339
Molecular FormulaC19H19F5N6O2S
Molecular Weight490.46 g/mol
Exact Mass490.12
IUPAC NameN-[(1R,5S)-3,3-difluoro-5-(3-methyl-1,2,4-triazol-4-yl)cyclohexyl]-3-(1H-pyrazol-5-yl)-5-(trifluoromethyl)benzenesulfonamide
SMILESCc1nncn1[C@H]1C[C@@H](NS(=O)(=O)c2cc(-c3ccn[nH]3)cc(C(F)(F)F)c2)CC(F)(F)C1
InChIInChI=1S/C19H19F5N6O2S/c1-11-27-26-10-30(11)15-7-14(8-18(20,21)9-15)29-33(31,32)16-5-12(17-2-3-25-28-17)4-13(6-16)19(22,23)24/h2-6,10,14-15,29H,7-9H2,1H3,(H,25,28)/t14-,15+/m1/s1
InChIKeyRDZUDDBKQJLJAH-CABCVRRESA-N
XLogP3.70
TPSA105.56 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500490.46
LogP ≤ 53.70
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of N-[(1R,5S)-3,3-difluoro-5-(3-methyl-1,2,4-triazol-4-yl)cyclohexyl]-3-(1H-pyrazol-5-yl)-5-(trifluoromethyl)benzenesulfonamide?
The IUPAC name of N-[(1R,5S)-3,3-difluoro-5-(3-methyl-1,2,4-triazol-4-yl)cyclohexyl]-3-(1H-pyrazol-5-yl)-5-(trifluoromethyl)benzenesulfonamide (CID 67492339) is N-[(1R,5S)-3,3-difluoro-5-(3-methyl-1,2,4-triazol-4-yl)cyclohexyl]-3-(1H-pyrazol-5-yl)-5-(trifluoromethyl)benzenesulfonamide.
What is the SMILES notation for N-[(1R,5S)-3,3-difluoro-5-(3-methyl-1,2,4-triazol-4-yl)cyclohexyl]-3-(1H-pyrazol-5-yl)-5-(trifluoromethyl)benzenesulfonamide?
The canonical SMILES for N-[(1R,5S)-3,3-difluoro-5-(3-methyl-1,2,4-triazol-4-yl)cyclohexyl]-3-(1H-pyrazol-5-yl)-5-(trifluoromethyl)benzenesulfonamide is Cc1nncn1[C@H]1C[C@@H](NS(=O)(=O)c2cc(-c3ccn[nH]3)cc(C(F)(F)F)c2)CC(F)(F)C1.
What is the InChIKey of N-[(1R,5S)-3,3-difluoro-5-(3-methyl-1,2,4-triazol-4-yl)cyclohexyl]-3-(1H-pyrazol-5-yl)-5-(trifluoromethyl)benzenesulfonamide?
The InChIKey is RDZUDDBKQJLJAH-CABCVRRESA-N. The full InChI is InChI=1S/C19H19F5N6O2S/c1-11-27-26-10-30(11)15-7-14(8-18(20,21)9-15)29-33(31,32)16-5-12(17-2-3-25-28-17)4-13(6-16)19(22,23)24/h2-6,10,14-15,29H,7-9H2,1H3,(H,25,28)/t14-,15+/m1/s1.
What are the key properties of N-[(1R,5S)-3,3-difluoro-5-(3-methyl-1,2,4-triazol-4-yl)cyclohexyl]-3-(1H-pyrazol-5-yl)-5-(trifluoromethyl)benzenesulfonamide?
N-[(1R,5S)-3,3-difluoro-5-(3-methyl-1,2,4-triazol-4-yl)cyclohexyl]-3-(1H-pyrazol-5-yl)-5-(trifluoromethyl)benzenesulfonamide has a molecular weight of 490.46 g/mol, XLogP of 3.70, 5 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(1R,5S)-3,3-difluoro-5-(3-methyl-1,2,4-triazol-4-yl)cyclohexyl]-3-(1H-pyrazol-5-yl)-5-(trifluoromethyl)benzenesulfonamide is sourced from PubChem (CID 67492339), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).