N-[(1-benzoyl-2,3-dihydroindol-5-yl)methyl]-1-(difluoromethyl)-5-methylpyrazole-4-sulfonamide

C21H20F2N4O3S — CID 53009032

IUPACN-[(1-benzoyl-2,3-dihydroindol-5-yl)methyl]-1-(difluoromethyl)-5-methylpyrazole-4-sulfonamide
SMILESCc1c(S(=O)(=O)NCc2ccc3c(c2)CCN3C(=O)c2ccccc2)cnn1C(F)F
InChIInChI=1S/C21H20F2N4O3S/c1-14-19(13-24-27(14)21(22)23)31(29,30)25-12-15-7-8-18-17(11-15)9-10-26(18)20(28)16-5-3-2-4-6-16/h2-8,11,13,21,25H,9-10,12H2,1H3
InChIKeyWBZZKNHJAHENAY-UHFFFAOYSA-N
MW446.48 g/mol
LogP3.27
Rot. Bonds6

About N-[(1-benzoyl-2,3-dihydroindol-5-yl)methyl]-1-(difluoromethyl)-5-methylpyrazole-4-sulfonamide

N-[(1-benzoyl-2,3-dihydroindol-5-yl)methyl]-1-(difluoromethyl)-5-methylpyrazole-4-sulfonamide (PubChem CID 53009032) has the molecular formula C21H20F2N4O3S and a molecular weight of 446.48 g/mol. Its IUPAC name is N-[(1-benzoyl-2,3-dihydroindol-5-yl)methyl]-1-(difluoromethyl)-5-methylpyrazole-4-sulfonamide.

Molecular Properties

Compound NameN-[(1-benzoyl-2,3-dihydroindol-5-yl)methyl]-1-(difluoromethyl)-5-methylpyrazole-4-sulfonamide
PubChem CID53009032
Molecular FormulaC21H20F2N4O3S
Molecular Weight446.48 g/mol
Exact Mass446.12
IUPAC NameN-[(1-benzoyl-2,3-dihydroindol-5-yl)methyl]-1-(difluoromethyl)-5-methylpyrazole-4-sulfonamide
SMILESCc1c(S(=O)(=O)NCc2ccc3c(c2)CCN3C(=O)c2ccccc2)cnn1C(F)F
InChIInChI=1S/C21H20F2N4O3S/c1-14-19(13-24-27(14)21(22)23)31(29,30)25-12-15-7-8-18-17(11-15)9-10-26(18)20(28)16-5-3-2-4-6-16/h2-8,11,13,21,25H,9-10,12H2,1H3
InChIKeyWBZZKNHJAHENAY-UHFFFAOYSA-N
XLogP3.27
TPSA84.30 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500446.48
LogP ≤ 53.27
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

1-methyl-N-{[1-(3-methylbenzoyl)-2,3-dihydro-1H-indol-5-yl]methyl}-1H-pyrazole-5-carboxamide
CID 16033359
Tetrahydro-benzodipyrazole deriv. 9d
CID 135403051
N~5~-{[1-(4-fluorobenzoyl)-2,3-dihydro-1H-indol-5-yl]methyl}-1-methyl-1H-pyrazole-5-carboxamide
CID 16033259
1-Methyl-N-{[1-(4-methylbenzoyl)-2,3-dihydro-1H-indol-5-YL]methyl}-1H-pyrazole-5-carboxamide
CID 16033345
N-[(1-benzylpyrazol-4-yl)methyl]-3-(2,3-dihydroindol-1-ylsulfonyl)-N-methylbenzamide
CID 16324867
N-(1,5-dimethyl-4,4-dioxopyrazolo[4,5-c][2,1]benzothiazin-8-yl)-4-fluorobenzamide
CID 71567009
US9656955, Example 42
CID 90404251
US9656955, Example 41
CID 90404446
N-[(1-Benzoyl-2,3-dihydro-1H-indol-5-YL)methyl]-1-methyl-1H-pyrazole-5-carboxamide
CID 16033166
[4-(2,4-Difluorophenyl)sulfonylpiperazin-1-yl]-[4-(5-methylpyrazol-1-yl)phenyl]methanone
CID 31425892
2-[[1-(3-Fluorophenyl)pyrazol-3-yl]methyl]-1,1-dioxo-1,2-benzothiazol-3-one
CID 47088715
N-(4-fluorophenyl)-1,5-dimethyl-4,4-dioxopyrazolo[4,5-c][2,1]benzothiazine-8-carboxamide
CID 71567143

Frequently Asked Questions

What is the IUPAC name of N-[(1-benzoyl-2,3-dihydroindol-5-yl)methyl]-1-(difluoromethyl)-5-methylpyrazole-4-sulfonamide?
The IUPAC name of N-[(1-benzoyl-2,3-dihydroindol-5-yl)methyl]-1-(difluoromethyl)-5-methylpyrazole-4-sulfonamide (CID 53009032) is N-[(1-benzoyl-2,3-dihydroindol-5-yl)methyl]-1-(difluoromethyl)-5-methylpyrazole-4-sulfonamide.
What is the SMILES notation for N-[(1-benzoyl-2,3-dihydroindol-5-yl)methyl]-1-(difluoromethyl)-5-methylpyrazole-4-sulfonamide?
The canonical SMILES for N-[(1-benzoyl-2,3-dihydroindol-5-yl)methyl]-1-(difluoromethyl)-5-methylpyrazole-4-sulfonamide is Cc1c(S(=O)(=O)NCc2ccc3c(c2)CCN3C(=O)c2ccccc2)cnn1C(F)F.
What is the InChIKey of N-[(1-benzoyl-2,3-dihydroindol-5-yl)methyl]-1-(difluoromethyl)-5-methylpyrazole-4-sulfonamide?
The InChIKey is WBZZKNHJAHENAY-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H20F2N4O3S/c1-14-19(13-24-27(14)21(22)23)31(29,30)25-12-15-7-8-18-17(11-15)9-10-26(18)20(28)16-5-3-2-4-6-16/h2-8,11,13,21,25H,9-10,12H2,1H3.
What are the key properties of N-[(1-benzoyl-2,3-dihydroindol-5-yl)methyl]-1-(difluoromethyl)-5-methylpyrazole-4-sulfonamide?
N-[(1-benzoyl-2,3-dihydroindol-5-yl)methyl]-1-(difluoromethyl)-5-methylpyrazole-4-sulfonamide has a molecular weight of 446.48 g/mol, XLogP of 3.27, 6 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(1-benzoyl-2,3-dihydroindol-5-yl)methyl]-1-(difluoromethyl)-5-methylpyrazole-4-sulfonamide is sourced from PubChem (CID 53009032), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).