3-(6-methoxy-3-pyridinyl)-N-[(1S,3R)-3-(1,2,4-triazol-4-yl)cyclohexyl]-5-(trifluoromethyl)benzenesulfonamide

C21H22F3N5O3S — CID 67491092

IUPAC3-(6-methoxy-3-pyridinyl)-N-[(1S,3R)-3-(1,2,4-triazol-4-yl)cyclohexyl]-5-(trifluoromethyl)benzenesulfonamide
SMILESCOc1ccc(-c2cc(C(F)(F)F)cc(S(=O)(=O)N[C@H]3CCC[C@@H](n4cnnc4)C3)c2)cn1
InChIInChI=1S/C21H22F3N5O3S/c1-32-20-6-5-14(11-25-20)15-7-16(21(22,23)24)9-19(8-15)33(30,31)28-17-3-2-4-18(10-17)29-12-26-27-13-29/h5-9,11-13,17-18,28H,2-4,10H2,1H3/t17-,18+/m0/s1
InChIKeyWYLGCBQYFBJKPG-ZWKOTPCHSA-N
MW481.50 g/mol
LogP3.83
Rot. Bonds6

About 3-(6-methoxy-3-pyridinyl)-N-[(1S,3R)-3-(1,2,4-triazol-4-yl)cyclohexyl]-5-(trifluoromethyl)benzenesulfonamide

3-(6-methoxy-3-pyridinyl)-N-[(1S,3R)-3-(1,2,4-triazol-4-yl)cyclohexyl]-5-(trifluoromethyl)benzenesulfonamide (PubChem CID 67491092) has the molecular formula C21H22F3N5O3S and a molecular weight of 481.50 g/mol. Its IUPAC name is 3-(6-methoxy-3-pyridinyl)-N-[(1S,3R)-3-(1,2,4-triazol-4-yl)cyclohexyl]-5-(trifluoromethyl)benzenesulfonamide.

Molecular Properties

Compound Name3-(6-methoxy-3-pyridinyl)-N-[(1S,3R)-3-(1,2,4-triazol-4-yl)cyclohexyl]-5-(trifluoromethyl)benzenesulfonamide
PubChem CID67491092
Molecular FormulaC21H22F3N5O3S
Molecular Weight481.50 g/mol
Exact Mass481.14
IUPAC Name3-(6-methoxy-3-pyridinyl)-N-[(1S,3R)-3-(1,2,4-triazol-4-yl)cyclohexyl]-5-(trifluoromethyl)benzenesulfonamide
SMILESCOc1ccc(-c2cc(C(F)(F)F)cc(S(=O)(=O)N[C@H]3CCC[C@@H](n4cnnc4)C3)c2)cn1
InChIInChI=1S/C21H22F3N5O3S/c1-32-20-6-5-14(11-25-20)15-7-16(21(22,23)24)9-19(8-15)33(30,31)28-17-3-2-4-18(10-17)29-12-26-27-13-29/h5-9,11-13,17-18,28H,2-4,10H2,1H3/t17-,18+/m0/s1
InChIKeyWYLGCBQYFBJKPG-ZWKOTPCHSA-N
XLogP3.83
TPSA99.00 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500481.50
LogP ≤ 53.83
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of 3-(6-methoxy-3-pyridinyl)-N-[(1S,3R)-3-(1,2,4-triazol-4-yl)cyclohexyl]-5-(trifluoromethyl)benzenesulfonamide?
The IUPAC name of 3-(6-methoxy-3-pyridinyl)-N-[(1S,3R)-3-(1,2,4-triazol-4-yl)cyclohexyl]-5-(trifluoromethyl)benzenesulfonamide (CID 67491092) is 3-(6-methoxy-3-pyridinyl)-N-[(1S,3R)-3-(1,2,4-triazol-4-yl)cyclohexyl]-5-(trifluoromethyl)benzenesulfonamide.
What is the SMILES notation for 3-(6-methoxy-3-pyridinyl)-N-[(1S,3R)-3-(1,2,4-triazol-4-yl)cyclohexyl]-5-(trifluoromethyl)benzenesulfonamide?
The canonical SMILES for 3-(6-methoxy-3-pyridinyl)-N-[(1S,3R)-3-(1,2,4-triazol-4-yl)cyclohexyl]-5-(trifluoromethyl)benzenesulfonamide is COc1ccc(-c2cc(C(F)(F)F)cc(S(=O)(=O)N[C@H]3CCC[C@@H](n4cnnc4)C3)c2)cn1.
What is the InChIKey of 3-(6-methoxy-3-pyridinyl)-N-[(1S,3R)-3-(1,2,4-triazol-4-yl)cyclohexyl]-5-(trifluoromethyl)benzenesulfonamide?
The InChIKey is WYLGCBQYFBJKPG-ZWKOTPCHSA-N. The full InChI is InChI=1S/C21H22F3N5O3S/c1-32-20-6-5-14(11-25-20)15-7-16(21(22,23)24)9-19(8-15)33(30,31)28-17-3-2-4-18(10-17)29-12-26-27-13-29/h5-9,11-13,17-18,28H,2-4,10H2,1H3/t17-,18+/m0/s1.
What are the key properties of 3-(6-methoxy-3-pyridinyl)-N-[(1S,3R)-3-(1,2,4-triazol-4-yl)cyclohexyl]-5-(trifluoromethyl)benzenesulfonamide?
3-(6-methoxy-3-pyridinyl)-N-[(1S,3R)-3-(1,2,4-triazol-4-yl)cyclohexyl]-5-(trifluoromethyl)benzenesulfonamide has a molecular weight of 481.50 g/mol, XLogP of 3.83, 6 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(6-methoxy-3-pyridinyl)-N-[(1S,3R)-3-(1,2,4-triazol-4-yl)cyclohexyl]-5-(trifluoromethyl)benzenesulfonamide is sourced from PubChem (CID 67491092), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).