3-chloro-4-fluoro-N-[[1-(3-methylbutanoyl)-2,3-dihydroindol-5-yl]methyl]benzenesulfonamide

C20H22ClFN2O3S — CID 53092634

IUPAC3-chloro-4-fluoro-N-[[1-(3-methylbutanoyl)-2,3-dihydroindol-5-yl]methyl]benzenesulfonamide
SMILESCC(C)CC(=O)N1CCc2cc(CNS(=O)(=O)c3ccc(F)c(Cl)c3)ccc21
InChIInChI=1S/C20H22ClFN2O3S/c1-13(2)9-20(25)24-8-7-15-10-14(3-6-19(15)24)12-23-28(26,27)16-4-5-18(22)17(21)11-16/h3-6,10-11,13,23H,7-9,12H2,1-2H3
InChIKeyMRDYXTIBVNWXRM-UHFFFAOYSA-N
MW424.93 g/mol
LogP3.89
Rot. Bonds6

About 3-chloro-4-fluoro-N-[[1-(3-methylbutanoyl)-2,3-dihydroindol-5-yl]methyl]benzenesulfonamide

3-chloro-4-fluoro-N-[[1-(3-methylbutanoyl)-2,3-dihydroindol-5-yl]methyl]benzenesulfonamide (PubChem CID 53092634) has the molecular formula C20H22ClFN2O3S and a molecular weight of 424.93 g/mol. Its IUPAC name is 3-chloro-4-fluoro-N-[[1-(3-methylbutanoyl)-2,3-dihydroindol-5-yl]methyl]benzenesulfonamide.

Molecular Properties

Compound Name3-chloro-4-fluoro-N-[[1-(3-methylbutanoyl)-2,3-dihydroindol-5-yl]methyl]benzenesulfonamide
PubChem CID53092634
Molecular FormulaC20H22ClFN2O3S
Molecular Weight424.93 g/mol
Exact Mass424.10
IUPAC Name3-chloro-4-fluoro-N-[[1-(3-methylbutanoyl)-2,3-dihydroindol-5-yl]methyl]benzenesulfonamide
SMILESCC(C)CC(=O)N1CCc2cc(CNS(=O)(=O)c3ccc(F)c(Cl)c3)ccc21
InChIInChI=1S/C20H22ClFN2O3S/c1-13(2)9-20(25)24-8-7-15-10-14(3-6-19(15)24)12-23-28(26,27)16-4-5-18(22)17(21)11-16/h3-6,10-11,13,23H,7-9,12H2,1-2H3
InChIKeyMRDYXTIBVNWXRM-UHFFFAOYSA-N
XLogP3.89
TPSA66.48 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500424.93
LogP ≤ 53.89
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Analyze 3-chloro-4-fluoro-N-[[1-(3-methylbutanoyl)-2,3-dihydroindol-5-yl]methyl]benzenesulfonamide with MolForge

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Related Compounds

N-[[1-(3-methylbutanoyl)-2,3-dihydroindol-5-yl]methyl]propane-1-sulfonamide
CID 53092613
3-chloro-N-[[1-(2-methylpropanoyl)-2,3-dihydroindol-5-yl]methyl]benzenesulfonamide
CID 53092691
1-(difluoromethyl)-5-methyl-N-[[1-(3-methylbutanoyl)-2,3-dihydroindol-5-yl]methyl]pyrazole-4-sulfonamide
CID 53092652
3-chloro-4-fluoro-N-[[1-(2-methylbenzoyl)-2,3-dihydroindol-6-yl]methyl]benzenesulfonamide
CID 53102553
N-[[1-(4-chlorobenzoyl)-2,3-dihydroindol-5-yl]methyl]-3-fluorobenzenesulfonamide
CID 53009040
3-methyl-N-[4-[[1-(2-methylpropanoyl)-2,3-dihydroindol-5-yl]methylsulfamoyl]phenyl]butanamide
CID 53092689
3,4-dimethyl-N-[(1-propanoyl-2,3-dihydroindol-5-yl)methyl]benzenesulfonamide
CID 53092481
4-bromo-N-[[1-(2-methylpropanoyl)-2,3-dihydroindol-5-yl]methyl]benzenesulfonamide
CID 53092662
N-[(4-chlorophenyl)methyl]-1-(4-oxo-4-pyrrolidin-1-ylbutanoyl)-2,3-dihydroindole-5-sulfonamide
CID 53030615
2-chloro-N-[[1-(3-methylbutanoyl)-2,3-dihydroindol-5-yl]methyl]benzamide
CID 53093940
N-[[1-(4-chlorobenzoyl)-2,3-dihydroindol-5-yl]methyl]-3,4-dimethoxybenzenesulfonamide
CID 53092587
N-[[1-(3-methylbutanoyl)-2,3-dihydroindol-5-yl]methyl]-2,1,3-benzothiadiazole-4-sulfonamide
CID 53092628

Frequently Asked Questions

What is the IUPAC name of 3-chloro-4-fluoro-N-[[1-(3-methylbutanoyl)-2,3-dihydroindol-5-yl]methyl]benzenesulfonamide?
The IUPAC name of 3-chloro-4-fluoro-N-[[1-(3-methylbutanoyl)-2,3-dihydroindol-5-yl]methyl]benzenesulfonamide (CID 53092634) is 3-chloro-4-fluoro-N-[[1-(3-methylbutanoyl)-2,3-dihydroindol-5-yl]methyl]benzenesulfonamide.
What is the SMILES notation for 3-chloro-4-fluoro-N-[[1-(3-methylbutanoyl)-2,3-dihydroindol-5-yl]methyl]benzenesulfonamide?
The canonical SMILES for 3-chloro-4-fluoro-N-[[1-(3-methylbutanoyl)-2,3-dihydroindol-5-yl]methyl]benzenesulfonamide is CC(C)CC(=O)N1CCc2cc(CNS(=O)(=O)c3ccc(F)c(Cl)c3)ccc21.
What is the InChIKey of 3-chloro-4-fluoro-N-[[1-(3-methylbutanoyl)-2,3-dihydroindol-5-yl]methyl]benzenesulfonamide?
The InChIKey is MRDYXTIBVNWXRM-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H22ClFN2O3S/c1-13(2)9-20(25)24-8-7-15-10-14(3-6-19(15)24)12-23-28(26,27)16-4-5-18(22)17(21)11-16/h3-6,10-11,13,23H,7-9,12H2,1-2H3.
What are the key properties of 3-chloro-4-fluoro-N-[[1-(3-methylbutanoyl)-2,3-dihydroindol-5-yl]methyl]benzenesulfonamide?
3-chloro-4-fluoro-N-[[1-(3-methylbutanoyl)-2,3-dihydroindol-5-yl]methyl]benzenesulfonamide has a molecular weight of 424.93 g/mol, XLogP of 3.89, 6 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-chloro-4-fluoro-N-[[1-(3-methylbutanoyl)-2,3-dihydroindol-5-yl]methyl]benzenesulfonamide is sourced from PubChem (CID 53092634), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).