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

C22H26N4O2S — CID 118643822

IUPAC4-ethyl-3-phenyl-N-[(1S,3S)-3-(1,2,4-triazol-4-yl)cyclohexyl]benzenesulfonamide
SMILESCCc1ccc(S(=O)(=O)N[C@H]2CCC[C@H](n3cnnc3)C2)cc1-c1ccccc1
InChIInChI=1S/C22H26N4O2S/c1-2-17-11-12-21(14-22(17)18-7-4-3-5-8-18)29(27,28)25-19-9-6-10-20(13-19)26-15-23-24-16-26/h3-5,7-8,11-12,14-16,19-20,25H,2,6,9-10,13H2,1H3/t19-,20-/m0/s1
InChIKeyAQOKBROLQCBBQN-PMACEKPBSA-N
MW410.54 g/mol
LogP3.97
Rot. Bonds6

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

4-ethyl-3-phenyl-N-[(1S,3S)-3-(1,2,4-triazol-4-yl)cyclohexyl]benzenesulfonamide (PubChem CID 118643822) has the molecular formula C22H26N4O2S and a molecular weight of 410.54 g/mol. Its IUPAC name is 4-ethyl-3-phenyl-N-[(1S,3S)-3-(1,2,4-triazol-4-yl)cyclohexyl]benzenesulfonamide.

Molecular Properties

Compound Name4-ethyl-3-phenyl-N-[(1S,3S)-3-(1,2,4-triazol-4-yl)cyclohexyl]benzenesulfonamide
PubChem CID118643822
Molecular FormulaC22H26N4O2S
Molecular Weight410.54 g/mol
Exact Mass410.18
IUPAC Name4-ethyl-3-phenyl-N-[(1S,3S)-3-(1,2,4-triazol-4-yl)cyclohexyl]benzenesulfonamide
SMILESCCc1ccc(S(=O)(=O)N[C@H]2CCC[C@H](n3cnnc3)C2)cc1-c1ccccc1
InChIInChI=1S/C22H26N4O2S/c1-2-17-11-12-21(14-22(17)18-7-4-3-5-8-18)29(27,28)25-19-9-6-10-20(13-19)26-15-23-24-16-26/h3-5,7-8,11-12,14-16,19-20,25H,2,6,9-10,13H2,1H3/t19-,20-/m0/s1
InChIKeyAQOKBROLQCBBQN-PMACEKPBSA-N
XLogP3.97
TPSA76.88 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500410.54
LogP ≤ 53.97
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 4-ethyl-3-phenyl-N-[(1S,3S)-3-(1,2,4-triazol-4-yl)cyclohexyl]benzenesulfonamide?
The IUPAC name of 4-ethyl-3-phenyl-N-[(1S,3S)-3-(1,2,4-triazol-4-yl)cyclohexyl]benzenesulfonamide (CID 118643822) is 4-ethyl-3-phenyl-N-[(1S,3S)-3-(1,2,4-triazol-4-yl)cyclohexyl]benzenesulfonamide.
What is the SMILES notation for 4-ethyl-3-phenyl-N-[(1S,3S)-3-(1,2,4-triazol-4-yl)cyclohexyl]benzenesulfonamide?
The canonical SMILES for 4-ethyl-3-phenyl-N-[(1S,3S)-3-(1,2,4-triazol-4-yl)cyclohexyl]benzenesulfonamide is CCc1ccc(S(=O)(=O)N[C@H]2CCC[C@H](n3cnnc3)C2)cc1-c1ccccc1.
What is the InChIKey of 4-ethyl-3-phenyl-N-[(1S,3S)-3-(1,2,4-triazol-4-yl)cyclohexyl]benzenesulfonamide?
The InChIKey is AQOKBROLQCBBQN-PMACEKPBSA-N. The full InChI is InChI=1S/C22H26N4O2S/c1-2-17-11-12-21(14-22(17)18-7-4-3-5-8-18)29(27,28)25-19-9-6-10-20(13-19)26-15-23-24-16-26/h3-5,7-8,11-12,14-16,19-20,25H,2,6,9-10,13H2,1H3/t19-,20-/m0/s1.
What are the key properties of 4-ethyl-3-phenyl-N-[(1S,3S)-3-(1,2,4-triazol-4-yl)cyclohexyl]benzenesulfonamide?
4-ethyl-3-phenyl-N-[(1S,3S)-3-(1,2,4-triazol-4-yl)cyclohexyl]benzenesulfonamide has a molecular weight of 410.54 g/mol, XLogP of 3.97, 6 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-ethyl-3-phenyl-N-[(1S,3S)-3-(1,2,4-triazol-4-yl)cyclohexyl]benzenesulfonamide is sourced from PubChem (CID 118643822), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).