N-[1-(2,2-dihydroxyethyl)-4,5,6,7-tetrahydroindazol-4-yl]-3-(4,4-dimethylpentan-2-yl)-5-(trifluoromethyl)benzenesulfonamide

C23H32F3N3O4S — CID 162561313

IUPACN-[1-(2,2-dihydroxyethyl)-4,5,6,7-tetrahydroindazol-4-yl]-3-(4,4-dimethylpentan-2-yl)-5-(trifluoromethyl)benzenesulfonamide
SMILESCC(CC(C)(C)C)c1cc(C(F)(F)F)cc(S(=O)(=O)NC2CCCc3c2cnn3CC(O)O)c1
InChIInChI=1S/C23H32F3N3O4S/c1-14(11-22(2,3)4)15-8-16(23(24,25)26)10-17(9-15)34(32,33)28-19-6-5-7-20-18(19)12-27-29(20)13-21(30)31/h8-10,12,14,19,21,28,30-31H,5-7,11,13H2,1-4H3
InChIKeyKOZDKWVFXDKCEK-UHFFFAOYSA-N
MW503.59 g/mol
LogP4.11
Rot. Bonds7

About N-[1-(2,2-dihydroxyethyl)-4,5,6,7-tetrahydroindazol-4-yl]-3-(4,4-dimethylpentan-2-yl)-5-(trifluoromethyl)benzenesulfonamide

N-[1-(2,2-dihydroxyethyl)-4,5,6,7-tetrahydroindazol-4-yl]-3-(4,4-dimethylpentan-2-yl)-5-(trifluoromethyl)benzenesulfonamide (PubChem CID 162561313) has the molecular formula C23H32F3N3O4S and a molecular weight of 503.59 g/mol. Its IUPAC name is N-[1-(2,2-dihydroxyethyl)-4,5,6,7-tetrahydroindazol-4-yl]-3-(4,4-dimethylpentan-2-yl)-5-(trifluoromethyl)benzenesulfonamide.

Molecular Properties

Compound NameN-[1-(2,2-dihydroxyethyl)-4,5,6,7-tetrahydroindazol-4-yl]-3-(4,4-dimethylpentan-2-yl)-5-(trifluoromethyl)benzenesulfonamide
PubChem CID162561313
Molecular FormulaC23H32F3N3O4S
Molecular Weight503.59 g/mol
Exact Mass503.21
IUPAC NameN-[1-(2,2-dihydroxyethyl)-4,5,6,7-tetrahydroindazol-4-yl]-3-(4,4-dimethylpentan-2-yl)-5-(trifluoromethyl)benzenesulfonamide
SMILESCC(CC(C)(C)C)c1cc(C(F)(F)F)cc(S(=O)(=O)NC2CCCc3c2cnn3CC(O)O)c1
InChIInChI=1S/C23H32F3N3O4S/c1-14(11-22(2,3)4)15-8-16(23(24,25)26)10-17(9-15)34(32,33)28-19-6-5-7-20-18(19)12-27-29(20)13-21(30)31/h8-10,12,14,19,21,28,30-31H,5-7,11,13H2,1-4H3
InChIKeyKOZDKWVFXDKCEK-UHFFFAOYSA-N
XLogP4.11
TPSA104.45 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500503.59
LogP ≤ 54.11
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of N-[1-(2,2-dihydroxyethyl)-4,5,6,7-tetrahydroindazol-4-yl]-3-(4,4-dimethylpentan-2-yl)-5-(trifluoromethyl)benzenesulfonamide?
The IUPAC name of N-[1-(2,2-dihydroxyethyl)-4,5,6,7-tetrahydroindazol-4-yl]-3-(4,4-dimethylpentan-2-yl)-5-(trifluoromethyl)benzenesulfonamide (CID 162561313) is N-[1-(2,2-dihydroxyethyl)-4,5,6,7-tetrahydroindazol-4-yl]-3-(4,4-dimethylpentan-2-yl)-5-(trifluoromethyl)benzenesulfonamide.
What is the SMILES notation for N-[1-(2,2-dihydroxyethyl)-4,5,6,7-tetrahydroindazol-4-yl]-3-(4,4-dimethylpentan-2-yl)-5-(trifluoromethyl)benzenesulfonamide?
The canonical SMILES for N-[1-(2,2-dihydroxyethyl)-4,5,6,7-tetrahydroindazol-4-yl]-3-(4,4-dimethylpentan-2-yl)-5-(trifluoromethyl)benzenesulfonamide is CC(CC(C)(C)C)c1cc(C(F)(F)F)cc(S(=O)(=O)NC2CCCc3c2cnn3CC(O)O)c1.
What is the InChIKey of N-[1-(2,2-dihydroxyethyl)-4,5,6,7-tetrahydroindazol-4-yl]-3-(4,4-dimethylpentan-2-yl)-5-(trifluoromethyl)benzenesulfonamide?
The InChIKey is KOZDKWVFXDKCEK-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H32F3N3O4S/c1-14(11-22(2,3)4)15-8-16(23(24,25)26)10-17(9-15)34(32,33)28-19-6-5-7-20-18(19)12-27-29(20)13-21(30)31/h8-10,12,14,19,21,28,30-31H,5-7,11,13H2,1-4H3.
What are the key properties of N-[1-(2,2-dihydroxyethyl)-4,5,6,7-tetrahydroindazol-4-yl]-3-(4,4-dimethylpentan-2-yl)-5-(trifluoromethyl)benzenesulfonamide?
N-[1-(2,2-dihydroxyethyl)-4,5,6,7-tetrahydroindazol-4-yl]-3-(4,4-dimethylpentan-2-yl)-5-(trifluoromethyl)benzenesulfonamide has a molecular weight of 503.59 g/mol, XLogP of 4.11, 7 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-[1-(2,2-dihydroxyethyl)-4,5,6,7-tetrahydroindazol-4-yl]-3-(4,4-dimethylpentan-2-yl)-5-(trifluoromethyl)benzenesulfonamide is sourced from PubChem (CID 162561313), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).