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

C20H26N6O2S — CID 67491155

IUPAC2-ethyl-4-(4-methylpyrazol-1-yl)-N-[(1S,3R)-3-(1,2,4-triazol-4-yl)cyclohexyl]benzenesulfonamide
SMILESCCc1cc(-n2cc(C)cn2)ccc1S(=O)(=O)N[C@H]1CCC[C@@H](n2cnnc2)C1
InChIInChI=1S/C20H26N6O2S/c1-3-16-9-19(26-12-15(2)11-23-26)7-8-20(16)29(27,28)24-17-5-4-6-18(10-17)25-13-21-22-14-25/h7-9,11-14,17-18,24H,3-6,10H2,1-2H3/t17-,18+/m0/s1
InChIKeyGJBWPGCXICNHLA-ZWKOTPCHSA-N
MW414.54 g/mol
LogP2.80
Rot. Bonds6

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

2-ethyl-4-(4-methylpyrazol-1-yl)-N-[(1S,3R)-3-(1,2,4-triazol-4-yl)cyclohexyl]benzenesulfonamide (PubChem CID 67491155) has the molecular formula C20H26N6O2S and a molecular weight of 414.54 g/mol. Its IUPAC name is 2-ethyl-4-(4-methylpyrazol-1-yl)-N-[(1S,3R)-3-(1,2,4-triazol-4-yl)cyclohexyl]benzenesulfonamide.

Molecular Properties

Compound Name2-ethyl-4-(4-methylpyrazol-1-yl)-N-[(1S,3R)-3-(1,2,4-triazol-4-yl)cyclohexyl]benzenesulfonamide
PubChem CID67491155
Molecular FormulaC20H26N6O2S
Molecular Weight414.54 g/mol
Exact Mass414.18
IUPAC Name2-ethyl-4-(4-methylpyrazol-1-yl)-N-[(1S,3R)-3-(1,2,4-triazol-4-yl)cyclohexyl]benzenesulfonamide
SMILESCCc1cc(-n2cc(C)cn2)ccc1S(=O)(=O)N[C@H]1CCC[C@@H](n2cnnc2)C1
InChIInChI=1S/C20H26N6O2S/c1-3-16-9-19(26-12-15(2)11-23-26)7-8-20(16)29(27,28)24-17-5-4-6-18(10-17)25-13-21-22-14-25/h7-9,11-14,17-18,24H,3-6,10H2,1-2H3/t17-,18+/m0/s1
InChIKeyGJBWPGCXICNHLA-ZWKOTPCHSA-N
XLogP2.80
TPSA94.70 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500414.54
LogP ≤ 52.80
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of 2-ethyl-4-(4-methylpyrazol-1-yl)-N-[(1S,3R)-3-(1,2,4-triazol-4-yl)cyclohexyl]benzenesulfonamide?
The IUPAC name of 2-ethyl-4-(4-methylpyrazol-1-yl)-N-[(1S,3R)-3-(1,2,4-triazol-4-yl)cyclohexyl]benzenesulfonamide (CID 67491155) is 2-ethyl-4-(4-methylpyrazol-1-yl)-N-[(1S,3R)-3-(1,2,4-triazol-4-yl)cyclohexyl]benzenesulfonamide.
What is the SMILES notation for 2-ethyl-4-(4-methylpyrazol-1-yl)-N-[(1S,3R)-3-(1,2,4-triazol-4-yl)cyclohexyl]benzenesulfonamide?
The canonical SMILES for 2-ethyl-4-(4-methylpyrazol-1-yl)-N-[(1S,3R)-3-(1,2,4-triazol-4-yl)cyclohexyl]benzenesulfonamide is CCc1cc(-n2cc(C)cn2)ccc1S(=O)(=O)N[C@H]1CCC[C@@H](n2cnnc2)C1.
What is the InChIKey of 2-ethyl-4-(4-methylpyrazol-1-yl)-N-[(1S,3R)-3-(1,2,4-triazol-4-yl)cyclohexyl]benzenesulfonamide?
The InChIKey is GJBWPGCXICNHLA-ZWKOTPCHSA-N. The full InChI is InChI=1S/C20H26N6O2S/c1-3-16-9-19(26-12-15(2)11-23-26)7-8-20(16)29(27,28)24-17-5-4-6-18(10-17)25-13-21-22-14-25/h7-9,11-14,17-18,24H,3-6,10H2,1-2H3/t17-,18+/m0/s1.
What are the key properties of 2-ethyl-4-(4-methylpyrazol-1-yl)-N-[(1S,3R)-3-(1,2,4-triazol-4-yl)cyclohexyl]benzenesulfonamide?
2-ethyl-4-(4-methylpyrazol-1-yl)-N-[(1S,3R)-3-(1,2,4-triazol-4-yl)cyclohexyl]benzenesulfonamide has a molecular weight of 414.54 g/mol, XLogP of 2.80, 6 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-ethyl-4-(4-methylpyrazol-1-yl)-N-[(1S,3R)-3-(1,2,4-triazol-4-yl)cyclohexyl]benzenesulfonamide is sourced from PubChem (CID 67491155), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).