(E)-N-(1-cyclohexylethyl)-2-[1-(4-fluorophenyl)-7-(2-phenylethyl)-4,5,6,7-tetrahydroindazol-3-yl]ethenesulfonamide;(E)-2-[1-(4-fluorophenyl)-7-(2-phenylethyl)-4,5,6,7-tetrahydroindazol-3-yl]-N-(1-phenylethyl)ethenesulfonamide

C62H70F2N6O4S2 — CID 160910693

IUPAC(E)-N-(1-cyclohexylethyl)-2-[1-(4-fluorophenyl)-7-(2-phenylethyl)-4,5,6,7-tetrahydroindazol-3-yl]ethenesulfonamide;(E)-2-[1-(4-fluorophenyl)-7-(2-phenylethyl)-4,5,6,7-tetrahydroindazol-3-yl]-N-(1-phenylethyl)ethenesulfonamide
SMILESCC(NS(=O)(=O)/C=C/c1nn(-c2ccc(F)cc2)c2c1CCCC2CCc1ccccc1)C1CCCCC1.CC(NS(=O)(=O)/C=C/c1nn(-c2ccc(F)cc2)c2c1CCCC2CCc1ccccc1)c1ccccc1
InChIInChI=1S/C31H38FN3O2S.C31H32FN3O2S/c2*1-23(25-11-6-3-7-12-25)34-38(36,37)22-21-30-29-14-8-13-26(16-15-24-9-4-2-5-10-24)31(29)35(33-30)28-19-17-27(32)18-20-28/h2,4-5,9-10,17-23,25-26,34H,3,6-8,11-16H2,1H3;2-7,9-12,17-23,26,34H,8,13-16H2,1H3/b2*22-21+
InChIKeySQSTVMBOFCUNLA-RWJKMDAXSA-N
MW1065.41 g/mol
LogP13.64
Rot. Bonds18

About (E)-N-(1-cyclohexylethyl)-2-[1-(4-fluorophenyl)-7-(2-phenylethyl)-4,5,6,7-tetrahydroindazol-3-yl]ethenesulfonamide;(E)-2-[1-(4-fluorophenyl)-7-(2-phenylethyl)-4,5,6,7-tetrahydroindazol-3-yl]-N-(1-phenylethyl)ethenesulfonamide

(E)-N-(1-cyclohexylethyl)-2-[1-(4-fluorophenyl)-7-(2-phenylethyl)-4,5,6,7-tetrahydroindazol-3-yl]ethenesulfonamide;(E)-2-[1-(4-fluorophenyl)-7-(2-phenylethyl)-4,5,6,7-tetrahydroindazol-3-yl]-N-(1-phenylethyl)ethenesulfonamide (PubChem CID 160910693) has the molecular formula C62H70F2N6O4S2 and a molecular weight of 1065.41 g/mol. Its IUPAC name is (E)-N-(1-cyclohexylethyl)-2-[1-(4-fluorophenyl)-7-(2-phenylethyl)-4,5,6,7-tetrahydroindazol-3-yl]ethenesulfonamide;(E)-2-[1-(4-fluorophenyl)-7-(2-phenylethyl)-4,5,6,7-tetrahydroindazol-3-yl]-N-(1-phenylethyl)ethenesulfonamide.

Molecular Properties

Compound Name(E)-N-(1-cyclohexylethyl)-2-[1-(4-fluorophenyl)-7-(2-phenylethyl)-4,5,6,7-tetrahydroindazol-3-yl]ethenesulfonamide;(E)-2-[1-(4-fluorophenyl)-7-(2-phenylethyl)-4,5,6,7-tetrahydroindazol-3-yl]-N-(1-phenylethyl)ethenesulfonamide
PubChem CID160910693
Molecular FormulaC62H70F2N6O4S2
Molecular Weight1065.41 g/mol
Exact Mass1064.49
IUPAC Name(E)-N-(1-cyclohexylethyl)-2-[1-(4-fluorophenyl)-7-(2-phenylethyl)-4,5,6,7-tetrahydroindazol-3-yl]ethenesulfonamide;(E)-2-[1-(4-fluorophenyl)-7-(2-phenylethyl)-4,5,6,7-tetrahydroindazol-3-yl]-N-(1-phenylethyl)ethenesulfonamide
SMILESCC(NS(=O)(=O)/C=C/c1nn(-c2ccc(F)cc2)c2c1CCCC2CCc1ccccc1)C1CCCCC1.CC(NS(=O)(=O)/C=C/c1nn(-c2ccc(F)cc2)c2c1CCCC2CCc1ccccc1)c1ccccc1
InChIInChI=1S/C31H38FN3O2S.C31H32FN3O2S/c2*1-23(25-11-6-3-7-12-25)34-38(36,37)22-21-30-29-14-8-13-26(16-15-24-9-4-2-5-10-24)31(29)35(33-30)28-19-17-27(32)18-20-28/h2,4-5,9-10,17-23,25-26,34H,3,6-8,11-16H2,1H3;2-7,9-12,17-23,26,34H,8,13-16H2,1H3/b2*22-21+
InChIKeySQSTVMBOFCUNLA-RWJKMDAXSA-N
XLogP13.64
TPSA127.98 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds18
Heavy Atoms76
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 5001065.41
LogP ≤ 513.64
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

Analyze (E)-N-(1-cyclohexylethyl)-2-[1-(4-fluorophenyl)-7-(2-phenylethyl)-4,5,6,7-tetrahydroindazol-3-yl]ethenesulfonamide;(E)-2-[1-(4-fluorophenyl)-7-(2-phenylethyl)-4,5,6,7-tetrahydroindazol-3-yl]-N-(1-phenylethyl)ethenesulfonamide with MolForge

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Frequently Asked Questions

What is the IUPAC name of (E)-N-(1-cyclohexylethyl)-2-[1-(4-fluorophenyl)-7-(2-phenylethyl)-4,5,6,7-tetrahydroindazol-3-yl]ethenesulfonamide;(E)-2-[1-(4-fluorophenyl)-7-(2-phenylethyl)-4,5,6,7-tetrahydroindazol-3-yl]-N-(1-phenylethyl)ethenesulfonamide?
The IUPAC name of (E)-N-(1-cyclohexylethyl)-2-[1-(4-fluorophenyl)-7-(2-phenylethyl)-4,5,6,7-tetrahydroindazol-3-yl]ethenesulfonamide;(E)-2-[1-(4-fluorophenyl)-7-(2-phenylethyl)-4,5,6,7-tetrahydroindazol-3-yl]-N-(1-phenylethyl)ethenesulfonamide (CID 160910693) is (E)-N-(1-cyclohexylethyl)-2-[1-(4-fluorophenyl)-7-(2-phenylethyl)-4,5,6,7-tetrahydroindazol-3-yl]ethenesulfonamide;(E)-2-[1-(4-fluorophenyl)-7-(2-phenylethyl)-4,5,6,7-tetrahydroindazol-3-yl]-N-(1-phenylethyl)ethenesulfonamide.
What is the SMILES notation for (E)-N-(1-cyclohexylethyl)-2-[1-(4-fluorophenyl)-7-(2-phenylethyl)-4,5,6,7-tetrahydroindazol-3-yl]ethenesulfonamide;(E)-2-[1-(4-fluorophenyl)-7-(2-phenylethyl)-4,5,6,7-tetrahydroindazol-3-yl]-N-(1-phenylethyl)ethenesulfonamide?
The canonical SMILES for (E)-N-(1-cyclohexylethyl)-2-[1-(4-fluorophenyl)-7-(2-phenylethyl)-4,5,6,7-tetrahydroindazol-3-yl]ethenesulfonamide;(E)-2-[1-(4-fluorophenyl)-7-(2-phenylethyl)-4,5,6,7-tetrahydroindazol-3-yl]-N-(1-phenylethyl)ethenesulfonamide is CC(NS(=O)(=O)/C=C/c1nn(-c2ccc(F)cc2)c2c1CCCC2CCc1ccccc1)C1CCCCC1.CC(NS(=O)(=O)/C=C/c1nn(-c2ccc(F)cc2)c2c1CCCC2CCc1ccccc1)c1ccccc1.
What is the InChIKey of (E)-N-(1-cyclohexylethyl)-2-[1-(4-fluorophenyl)-7-(2-phenylethyl)-4,5,6,7-tetrahydroindazol-3-yl]ethenesulfonamide;(E)-2-[1-(4-fluorophenyl)-7-(2-phenylethyl)-4,5,6,7-tetrahydroindazol-3-yl]-N-(1-phenylethyl)ethenesulfonamide?
The InChIKey is SQSTVMBOFCUNLA-RWJKMDAXSA-N. The full InChI is InChI=1S/C31H38FN3O2S.C31H32FN3O2S/c2*1-23(25-11-6-3-7-12-25)34-38(36,37)22-21-30-29-14-8-13-26(16-15-24-9-4-2-5-10-24)31(29)35(33-30)28-19-17-27(32)18-20-28/h2,4-5,9-10,17-23,25-26,34H,3,6-8,11-16H2,1H3;2-7,9-12,17-23,26,34H,8,13-16H2,1H3/b2*22-21+.
What are the key properties of (E)-N-(1-cyclohexylethyl)-2-[1-(4-fluorophenyl)-7-(2-phenylethyl)-4,5,6,7-tetrahydroindazol-3-yl]ethenesulfonamide;(E)-2-[1-(4-fluorophenyl)-7-(2-phenylethyl)-4,5,6,7-tetrahydroindazol-3-yl]-N-(1-phenylethyl)ethenesulfonamide?
(E)-N-(1-cyclohexylethyl)-2-[1-(4-fluorophenyl)-7-(2-phenylethyl)-4,5,6,7-tetrahydroindazol-3-yl]ethenesulfonamide;(E)-2-[1-(4-fluorophenyl)-7-(2-phenylethyl)-4,5,6,7-tetrahydroindazol-3-yl]-N-(1-phenylethyl)ethenesulfonamide has a molecular weight of 1065.41 g/mol, XLogP of 13.64, 18 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-N-(1-cyclohexylethyl)-2-[1-(4-fluorophenyl)-7-(2-phenylethyl)-4,5,6,7-tetrahydroindazol-3-yl]ethenesulfonamide;(E)-2-[1-(4-fluorophenyl)-7-(2-phenylethyl)-4,5,6,7-tetrahydroindazol-3-yl]-N-(1-phenylethyl)ethenesulfonamide is sourced from PubChem (CID 160910693), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).