N-[[1-(4-chlorobenzoyl)-2,3-dihydroindol-6-yl]methyl]-1-(difluoromethyl)-5-methylpyrazole-4-sulfonamide

C21H19ClF2N4O3S — CID 53102529

IUPACN-[[1-(4-chlorobenzoyl)-2,3-dihydroindol-6-yl]methyl]-1-(difluoromethyl)-5-methylpyrazole-4-sulfonamide
SMILESCc1c(S(=O)(=O)NCc2ccc3c(c2)N(C(=O)c2ccc(Cl)cc2)CC3)cnn1C(F)F
InChIInChI=1S/C21H19ClF2N4O3S/c1-13-19(12-25-28(13)21(23)24)32(30,31)26-11-14-2-3-15-8-9-27(18(15)10-14)20(29)16-4-6-17(22)7-5-16/h2-7,10,12,21,26H,8-9,11H2,1H3
InChIKeyXBABXWDDAXAIBL-UHFFFAOYSA-N
MW480.92 g/mol
LogP3.92
Rot. Bonds6

About N-[[1-(4-chlorobenzoyl)-2,3-dihydroindol-6-yl]methyl]-1-(difluoromethyl)-5-methylpyrazole-4-sulfonamide

N-[[1-(4-chlorobenzoyl)-2,3-dihydroindol-6-yl]methyl]-1-(difluoromethyl)-5-methylpyrazole-4-sulfonamide (PubChem CID 53102529) has the molecular formula C21H19ClF2N4O3S and a molecular weight of 480.92 g/mol. Its IUPAC name is N-[[1-(4-chlorobenzoyl)-2,3-dihydroindol-6-yl]methyl]-1-(difluoromethyl)-5-methylpyrazole-4-sulfonamide.

Molecular Properties

Compound NameN-[[1-(4-chlorobenzoyl)-2,3-dihydroindol-6-yl]methyl]-1-(difluoromethyl)-5-methylpyrazole-4-sulfonamide
PubChem CID53102529
Molecular FormulaC21H19ClF2N4O3S
Molecular Weight480.92 g/mol
Exact Mass480.08
IUPAC NameN-[[1-(4-chlorobenzoyl)-2,3-dihydroindol-6-yl]methyl]-1-(difluoromethyl)-5-methylpyrazole-4-sulfonamide
SMILESCc1c(S(=O)(=O)NCc2ccc3c(c2)N(C(=O)c2ccc(Cl)cc2)CC3)cnn1C(F)F
InChIInChI=1S/C21H19ClF2N4O3S/c1-13-19(12-25-28(13)21(23)24)32(30,31)26-11-14-2-3-15-8-9-27(18(15)10-14)20(29)16-4-6-17(22)7-5-16/h2-7,10,12,21,26H,8-9,11H2,1H3
InChIKeyXBABXWDDAXAIBL-UHFFFAOYSA-N
XLogP3.92
TPSA84.30 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500480.92
LogP ≤ 53.92
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Analyze N-[[1-(4-chlorobenzoyl)-2,3-dihydroindol-6-yl]methyl]-1-(difluoromethyl)-5-methylpyrazole-4-sulfonamide with MolForge

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Related Compounds

4-chloro-N-[1-methyl-4-(1-methylpyrazol-4-yl)-2-oxobenzo[cd]indol-6-yl]benzenesulfonamide
CID 155549078
US9656955, Example 42
CID 90404251
US9656955, Example 41
CID 90404446
US9656955, Example 38
CID 90404713
N-[(1-benzoyl-2,3-dihydro-1H-indol-5-yl)methyl]-1-(difluoromethyl)-5-methyl-1H-pyrazole-4-sulfonamide
CID 53009032
N-{[1-(4-chlorobenzoyl)-2,3-dihydro-1H-indol-5-yl]methyl}-1-(difluoromethyl)-5-methyl-1H-pyrazole-4-sulfonamide
CID 53009042
5-[(4-chlorophenyl)methyl-(1-methylpyrazol-3-yl)sulfonylamino]-2-fluoro-N-propan-2-ylbenzamide
CID 46182464
5-[(4-chlorophenyl)methyl-(2-methylpyrazol-3-yl)sulfonylamino]-2-fluoro-N-propan-2-ylbenzamide
CID 46182507
5-[(4-chlorophenyl)methyl-(1-methylpyrazol-4-yl)sulfonylamino]-2-fluoro-N-propan-2-ylbenzamide
CID 66648233
1-[4-[2-(2-chlorophenyl)-5-(trifluoromethyl)pyrazol-3-yl]benzoyl]-N,N-dimethyl-2,3-dihydroindole-5-sulfonamide
CID 68656652
2-chloro-N-[(3R,4S)-1-(1,3-dimethylpyrazol-4-yl)sulfonyl-4-phenylpyrrolidin-3-yl]-3-(trifluoromethyl)benzamide
CID 86296870
2-chloro-N-[1-(1,3-dimethylpyrazol-4-yl)sulfonyl-4-phenylpyrrolidin-3-yl]-3-(trifluoromethyl)benzamide
CID 90404249

Frequently Asked Questions

What is the IUPAC name of N-[[1-(4-chlorobenzoyl)-2,3-dihydroindol-6-yl]methyl]-1-(difluoromethyl)-5-methylpyrazole-4-sulfonamide?
The IUPAC name of N-[[1-(4-chlorobenzoyl)-2,3-dihydroindol-6-yl]methyl]-1-(difluoromethyl)-5-methylpyrazole-4-sulfonamide (CID 53102529) is N-[[1-(4-chlorobenzoyl)-2,3-dihydroindol-6-yl]methyl]-1-(difluoromethyl)-5-methylpyrazole-4-sulfonamide.
What is the SMILES notation for N-[[1-(4-chlorobenzoyl)-2,3-dihydroindol-6-yl]methyl]-1-(difluoromethyl)-5-methylpyrazole-4-sulfonamide?
The canonical SMILES for N-[[1-(4-chlorobenzoyl)-2,3-dihydroindol-6-yl]methyl]-1-(difluoromethyl)-5-methylpyrazole-4-sulfonamide is Cc1c(S(=O)(=O)NCc2ccc3c(c2)N(C(=O)c2ccc(Cl)cc2)CC3)cnn1C(F)F.
What is the InChIKey of N-[[1-(4-chlorobenzoyl)-2,3-dihydroindol-6-yl]methyl]-1-(difluoromethyl)-5-methylpyrazole-4-sulfonamide?
The InChIKey is XBABXWDDAXAIBL-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H19ClF2N4O3S/c1-13-19(12-25-28(13)21(23)24)32(30,31)26-11-14-2-3-15-8-9-27(18(15)10-14)20(29)16-4-6-17(22)7-5-16/h2-7,10,12,21,26H,8-9,11H2,1H3.
What are the key properties of N-[[1-(4-chlorobenzoyl)-2,3-dihydroindol-6-yl]methyl]-1-(difluoromethyl)-5-methylpyrazole-4-sulfonamide?
N-[[1-(4-chlorobenzoyl)-2,3-dihydroindol-6-yl]methyl]-1-(difluoromethyl)-5-methylpyrazole-4-sulfonamide has a molecular weight of 480.92 g/mol, XLogP of 3.92, 6 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[[1-(4-chlorobenzoyl)-2,3-dihydroindol-6-yl]methyl]-1-(difluoromethyl)-5-methylpyrazole-4-sulfonamide is sourced from PubChem (CID 53102529), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).