N-[(1S,3R)-3-(1,2,4-triazol-4-yl)cyclohexyl]-4-(trifluoromethoxy)benzenesulfonamide

C15H17F3N4O3S — CID 67491134

IUPACN-[(1S,3R)-3-(1,2,4-triazol-4-yl)cyclohexyl]-4-(trifluoromethoxy)benzenesulfonamide
SMILESO=S(=O)(N[C@H]1CCC[C@@H](n2cnnc2)C1)c1ccc(OC(F)(F)F)cc1
InChIInChI=1S/C15H17F3N4O3S/c16-15(17,18)25-13-4-6-14(7-5-13)26(23,24)21-11-2-1-3-12(8-11)22-9-19-20-10-22/h4-7,9-12,21H,1-3,8H2/t11-,12+/m0/s1
InChIKeyNJEUGAHIAYUHNC-NWDGAFQWSA-N
MW390.39 g/mol
LogP2.64
Rot. Bonds5

About N-[(1S,3R)-3-(1,2,4-triazol-4-yl)cyclohexyl]-4-(trifluoromethoxy)benzenesulfonamide

N-[(1S,3R)-3-(1,2,4-triazol-4-yl)cyclohexyl]-4-(trifluoromethoxy)benzenesulfonamide (PubChem CID 67491134) has the molecular formula C15H17F3N4O3S and a molecular weight of 390.39 g/mol. Its IUPAC name is N-[(1S,3R)-3-(1,2,4-triazol-4-yl)cyclohexyl]-4-(trifluoromethoxy)benzenesulfonamide.

Molecular Properties

Compound NameN-[(1S,3R)-3-(1,2,4-triazol-4-yl)cyclohexyl]-4-(trifluoromethoxy)benzenesulfonamide
PubChem CID67491134
Molecular FormulaC15H17F3N4O3S
Molecular Weight390.39 g/mol
Exact Mass390.10
IUPAC NameN-[(1S,3R)-3-(1,2,4-triazol-4-yl)cyclohexyl]-4-(trifluoromethoxy)benzenesulfonamide
SMILESO=S(=O)(N[C@H]1CCC[C@@H](n2cnnc2)C1)c1ccc(OC(F)(F)F)cc1
InChIInChI=1S/C15H17F3N4O3S/c16-15(17,18)25-13-4-6-14(7-5-13)26(23,24)21-11-2-1-3-12(8-11)22-9-19-20-10-22/h4-7,9-12,21H,1-3,8H2/t11-,12+/m0/s1
InChIKeyNJEUGAHIAYUHNC-NWDGAFQWSA-N
XLogP2.64
TPSA86.11 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500390.39
LogP ≤ 52.64
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Related Compounds

N-[3-(1,2,4-triazol-4-yl)cyclohexyl]-3-(trifluoromethoxy)benzenesulfonamide
CID 75310646
4-ethoxy-N-[3-(1,2,4-triazol-4-yl)cyclohexyl]benzenesulfonamide
CID 75310726
3-phenyl-N-[3-(1,2,4-triazol-4-yl)cyclohexyl]-5-(trifluoromethoxy)benzenesulfonamide
CID 77301860
N-[(1R,3S)-3-(5,6-dihydrobenzo[b][1]benzazepin-11-yl)cyclohexyl]-4-(trifluoromethoxy)benzenesulfonamide
CID 78323204
N-[(1S,3R)-3-(1,2,4-triazol-4-yl)cyclohexyl]-3-[2-(trifluoromethoxy)phenyl]-5-(trifluoromethyl)benzenesulfonamide
CID 87420602
3-(difluoromethoxy)-N-[3-(1,2,4-triazol-4-yl)cyclohexyl]benzenesulfonamide
CID 75310647
3-phenyl-N-[(1S,3R)-3-(1,2,4-triazol-4-yl)cyclohexyl]-5-(trifluoromethyl)benzenesulfonamide
CID 67491135
2-ethyl-N-[(1S,3R)-3-(1,2,4-triazol-4-yl)cyclohexyl]-4-[2-(trifluoromethoxy)phenyl]benzenesulfonamide
CID 67491184
N-[3-(5,6-dihydrobenzo[b][1]benzazepin-11-yl)cyclopentyl]-4-(trifluoromethoxy)benzenesulfonamide
CID 71263416
3-thiophen-3-yl-N-[(1S,3R)-3-(1,2,4-triazol-4-yl)cyclohexyl]-5-(trifluoromethyl)benzenesulfonamide
CID 67491236
3-(6-methoxy-3-pyridinyl)-N-[(1S,3R)-3-(1,2,4-triazol-4-yl)cyclohexyl]-5-(trifluoromethyl)benzenesulfonamide
CID 67491092
N-[4-(5-chloropyrimidin-2-yl)oxycyclohexyl]-4-(trifluoromethoxy)benzenesulfonamide
CID 90634047

Frequently Asked Questions

What is the IUPAC name of N-[(1S,3R)-3-(1,2,4-triazol-4-yl)cyclohexyl]-4-(trifluoromethoxy)benzenesulfonamide?
The IUPAC name of N-[(1S,3R)-3-(1,2,4-triazol-4-yl)cyclohexyl]-4-(trifluoromethoxy)benzenesulfonamide (CID 67491134) is N-[(1S,3R)-3-(1,2,4-triazol-4-yl)cyclohexyl]-4-(trifluoromethoxy)benzenesulfonamide.
What is the SMILES notation for N-[(1S,3R)-3-(1,2,4-triazol-4-yl)cyclohexyl]-4-(trifluoromethoxy)benzenesulfonamide?
The canonical SMILES for N-[(1S,3R)-3-(1,2,4-triazol-4-yl)cyclohexyl]-4-(trifluoromethoxy)benzenesulfonamide is O=S(=O)(N[C@H]1CCC[C@@H](n2cnnc2)C1)c1ccc(OC(F)(F)F)cc1.
What is the InChIKey of N-[(1S,3R)-3-(1,2,4-triazol-4-yl)cyclohexyl]-4-(trifluoromethoxy)benzenesulfonamide?
The InChIKey is NJEUGAHIAYUHNC-NWDGAFQWSA-N. The full InChI is InChI=1S/C15H17F3N4O3S/c16-15(17,18)25-13-4-6-14(7-5-13)26(23,24)21-11-2-1-3-12(8-11)22-9-19-20-10-22/h4-7,9-12,21H,1-3,8H2/t11-,12+/m0/s1.
What are the key properties of N-[(1S,3R)-3-(1,2,4-triazol-4-yl)cyclohexyl]-4-(trifluoromethoxy)benzenesulfonamide?
N-[(1S,3R)-3-(1,2,4-triazol-4-yl)cyclohexyl]-4-(trifluoromethoxy)benzenesulfonamide has a molecular weight of 390.39 g/mol, XLogP of 2.64, 5 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(1S,3R)-3-(1,2,4-triazol-4-yl)cyclohexyl]-4-(trifluoromethoxy)benzenesulfonamide is sourced from PubChem (CID 67491134), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).