1-[4-[1-(2-chlorophenyl)-3-(trifluoromethyl)pyrazol-5-yl]benzoyl]-N,N-dimethyl-2,3-dihydroindole-5-sulfonamide

C27H22ClF3N4O3S — CID 68656652

IUPAC1-[4-[1-(2-chlorophenyl)-3-(trifluoromethyl)pyrazol-5-yl]benzoyl]-N,N-dimethyl-2,3-dihydroindole-5-sulfonamide
SMILESCN(C)S(=O)(=O)c1ccc2c(c1)CCN2C(=O)c1ccc(-c2cc(C(F)(F)F)nn2-c2ccccc2Cl)cc1
InChIInChI=1S/C27H22ClF3N4O3S/c1-33(2)39(37,38)20-11-12-22-19(15-20)13-14-34(22)26(36)18-9-7-17(8-10-18)24-16-25(27(29,30)31)32-35(24)23-6-4-3-5-21(23)28/h3-12,15-16H,13-14H2,1-2H3
InChIKeyPPJJFRPNCMGISZ-UHFFFAOYSA-N
MW575.01 g/mol
LogP5.66
Rot. Bonds5

About 1-[4-[1-(2-chlorophenyl)-3-(trifluoromethyl)pyrazol-5-yl]benzoyl]-N,N-dimethyl-2,3-dihydroindole-5-sulfonamide

1-[4-[1-(2-chlorophenyl)-3-(trifluoromethyl)pyrazol-5-yl]benzoyl]-N,N-dimethyl-2,3-dihydroindole-5-sulfonamide (PubChem CID 68656652) has the molecular formula C27H22ClF3N4O3S and a molecular weight of 575.01 g/mol. Its IUPAC name is 1-[4-[1-(2-chlorophenyl)-3-(trifluoromethyl)pyrazol-5-yl]benzoyl]-N,N-dimethyl-2,3-dihydroindole-5-sulfonamide.

Molecular Properties

Compound Name1-[4-[1-(2-chlorophenyl)-3-(trifluoromethyl)pyrazol-5-yl]benzoyl]-N,N-dimethyl-2,3-dihydroindole-5-sulfonamide
PubChem CID68656652
Molecular FormulaC27H22ClF3N4O3S
Molecular Weight575.01 g/mol
Exact Mass574.11
IUPAC Name1-[4-[1-(2-chlorophenyl)-3-(trifluoromethyl)pyrazol-5-yl]benzoyl]-N,N-dimethyl-2,3-dihydroindole-5-sulfonamide
SMILESCN(C)S(=O)(=O)c1ccc2c(c1)CCN2C(=O)c1ccc(-c2cc(C(F)(F)F)nn2-c2ccccc2Cl)cc1
InChIInChI=1S/C27H22ClF3N4O3S/c1-33(2)39(37,38)20-11-12-22-19(15-20)13-14-34(22)26(36)18-9-7-17(8-10-18)24-16-25(27(29,30)31)32-35(24)23-6-4-3-5-21(23)28/h3-12,15-16H,13-14H2,1-2H3
InChIKeyPPJJFRPNCMGISZ-UHFFFAOYSA-N
XLogP5.66
TPSA75.51 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms39
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500575.01
LogP ≤ 55.66
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 1-[4-[1-(2-chlorophenyl)-3-(trifluoromethyl)pyrazol-5-yl]benzoyl]-N,N-dimethyl-2,3-dihydroindole-5-sulfonamide?
The IUPAC name of 1-[4-[1-(2-chlorophenyl)-3-(trifluoromethyl)pyrazol-5-yl]benzoyl]-N,N-dimethyl-2,3-dihydroindole-5-sulfonamide (CID 68656652) is 1-[4-[1-(2-chlorophenyl)-3-(trifluoromethyl)pyrazol-5-yl]benzoyl]-N,N-dimethyl-2,3-dihydroindole-5-sulfonamide.
What is the SMILES notation for 1-[4-[1-(2-chlorophenyl)-3-(trifluoromethyl)pyrazol-5-yl]benzoyl]-N,N-dimethyl-2,3-dihydroindole-5-sulfonamide?
The canonical SMILES for 1-[4-[1-(2-chlorophenyl)-3-(trifluoromethyl)pyrazol-5-yl]benzoyl]-N,N-dimethyl-2,3-dihydroindole-5-sulfonamide is CN(C)S(=O)(=O)c1ccc2c(c1)CCN2C(=O)c1ccc(-c2cc(C(F)(F)F)nn2-c2ccccc2Cl)cc1.
What is the InChIKey of 1-[4-[1-(2-chlorophenyl)-3-(trifluoromethyl)pyrazol-5-yl]benzoyl]-N,N-dimethyl-2,3-dihydroindole-5-sulfonamide?
The InChIKey is PPJJFRPNCMGISZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H22ClF3N4O3S/c1-33(2)39(37,38)20-11-12-22-19(15-20)13-14-34(22)26(36)18-9-7-17(8-10-18)24-16-25(27(29,30)31)32-35(24)23-6-4-3-5-21(23)28/h3-12,15-16H,13-14H2,1-2H3.
What are the key properties of 1-[4-[1-(2-chlorophenyl)-3-(trifluoromethyl)pyrazol-5-yl]benzoyl]-N,N-dimethyl-2,3-dihydroindole-5-sulfonamide?
1-[4-[1-(2-chlorophenyl)-3-(trifluoromethyl)pyrazol-5-yl]benzoyl]-N,N-dimethyl-2,3-dihydroindole-5-sulfonamide has a molecular weight of 575.01 g/mol, XLogP of 5.66, 5 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[4-[1-(2-chlorophenyl)-3-(trifluoromethyl)pyrazol-5-yl]benzoyl]-N,N-dimethyl-2,3-dihydroindole-5-sulfonamide is sourced from PubChem (CID 68656652), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).