3-[(3,4-dichloro-1H-indol-7-yl)sulfamoyl]-2-fluoro-N-[(3S)-1-methyl-6-oxopiperidin-3-yl]benzamide

C21H19Cl2FN4O4S — CID 164877708

IUPAC3-[(3,4-dichloro-1H-indol-7-yl)sulfamoyl]-2-fluoro-N-[(3S)-1-methyl-6-oxopiperidin-3-yl]benzamide
SMILESCN1C[C@@H](NC(=O)c2cccc(S(=O)(=O)Nc3ccc(Cl)c4c(Cl)c[nH]c34)c2F)CCC1=O
InChIInChI=1S/C21H19Cl2FN4O4S/c1-28-10-11(5-8-17(28)29)26-21(30)12-3-2-4-16(19(12)24)33(31,32)27-15-7-6-13(22)18-14(23)9-25-20(15)18/h2-4,6-7,9,11,25,27H,5,8,10H2,1H3,(H,26,30)/t11-/m0/s1
InChIKeyOLQMSKYXLZNMKT-NSHDSACASA-N
MW513.38 g/mol
LogP3.77
Rot. Bonds5

About 3-[(3,4-dichloro-1H-indol-7-yl)sulfamoyl]-2-fluoro-N-[(3S)-1-methyl-6-oxopiperidin-3-yl]benzamide

3-[(3,4-dichloro-1H-indol-7-yl)sulfamoyl]-2-fluoro-N-[(3S)-1-methyl-6-oxopiperidin-3-yl]benzamide (PubChem CID 164877708) has the molecular formula C21H19Cl2FN4O4S and a molecular weight of 513.38 g/mol. Its IUPAC name is 3-[(3,4-dichloro-1H-indol-7-yl)sulfamoyl]-2-fluoro-N-[(3S)-1-methyl-6-oxopiperidin-3-yl]benzamide.

Molecular Properties

Compound Name3-[(3,4-dichloro-1H-indol-7-yl)sulfamoyl]-2-fluoro-N-[(3S)-1-methyl-6-oxopiperidin-3-yl]benzamide
PubChem CID164877708
Molecular FormulaC21H19Cl2FN4O4S
Molecular Weight513.38 g/mol
Exact Mass512.05
IUPAC Name3-[(3,4-dichloro-1H-indol-7-yl)sulfamoyl]-2-fluoro-N-[(3S)-1-methyl-6-oxopiperidin-3-yl]benzamide
SMILESCN1C[C@@H](NC(=O)c2cccc(S(=O)(=O)Nc3ccc(Cl)c4c(Cl)c[nH]c34)c2F)CCC1=O
InChIInChI=1S/C21H19Cl2FN4O4S/c1-28-10-11(5-8-17(28)29)26-21(30)12-3-2-4-16(19(12)24)33(31,32)27-15-7-6-13(22)18-14(23)9-25-20(15)18/h2-4,6-7,9,11,25,27H,5,8,10H2,1H3,(H,26,30)/t11-/m0/s1
InChIKeyOLQMSKYXLZNMKT-NSHDSACASA-N
XLogP3.77
TPSA111.37 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500513.38
LogP ≤ 53.77
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

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Related Compounds

3-[(3,4-dichloro-1H-indol-7-yl)sulfamoyl]-N-[(1S)-2,3-dihydro-1H-inden-1-yl]-2-fluorobenzamide
CID 164877791
3-[(3,4-dichloro-1H-indol-7-yl)sulfamoyl]-N-[[4-(diethylcarbamoyl)phenyl]methyl]-2-fluorobenzamide
CID 164877763
4-[(3,4-dichloro-1H-indol-7-yl)sulfamoyl]-3-fluoro-N-[(3S)-6-oxopiperidin-3-yl]benzamide
CID 164877854
3-amino-2-chloro-N-(1-methyl-6-oxopiperidin-3-yl)benzamide
CID 112575976
2-[(3,4-dichloro-1H-indol-7-yl)sulfamoyl]benzenesulfonyl fluoride
CID 175760561
3-amino-2,4-dichloro-N-[(3S)-1-methyl-6-oxopiperidin-3-yl]benzamide
CID 100756034
4-chloro-N-(1-methyl-6-oxopiperidin-3-yl)pyridine-3-carboxamide
CID 81232502
3-[(3,4-dichloro-1H-indol-7-yl)amino]sulfanyl-2-fluoro-N-[2-(1-methylazetidin-3-yl)ethyl]benzamide
CID 164877450
2-amino-N-(1-methyl-6-oxopiperidin-3-yl)benzamide
CID 64655074
6-chloro-N-(1-methyl-6-oxopiperidin-3-yl)pyridazine-3-carboxamide
CID 64669604
benzyl (1S,5R)-6-[[3-[(3,4-dichloro-1H-indol-7-yl)sulfamoyl]-2-fluorophenoxy]methyl]-3-azabicyclo[3.1.0]hexane-3-carboxylate
CID 164877722
5-chloro-2-(ethylamino)-N-(1-methyl-6-oxopiperidin-3-yl)benzamide
CID 64667455

Frequently Asked Questions

What is the IUPAC name of 3-[(3,4-dichloro-1H-indol-7-yl)sulfamoyl]-2-fluoro-N-[(3S)-1-methyl-6-oxopiperidin-3-yl]benzamide?
The IUPAC name of 3-[(3,4-dichloro-1H-indol-7-yl)sulfamoyl]-2-fluoro-N-[(3S)-1-methyl-6-oxopiperidin-3-yl]benzamide (CID 164877708) is 3-[(3,4-dichloro-1H-indol-7-yl)sulfamoyl]-2-fluoro-N-[(3S)-1-methyl-6-oxopiperidin-3-yl]benzamide.
What is the SMILES notation for 3-[(3,4-dichloro-1H-indol-7-yl)sulfamoyl]-2-fluoro-N-[(3S)-1-methyl-6-oxopiperidin-3-yl]benzamide?
The canonical SMILES for 3-[(3,4-dichloro-1H-indol-7-yl)sulfamoyl]-2-fluoro-N-[(3S)-1-methyl-6-oxopiperidin-3-yl]benzamide is CN1C[C@@H](NC(=O)c2cccc(S(=O)(=O)Nc3ccc(Cl)c4c(Cl)c[nH]c34)c2F)CCC1=O.
What is the InChIKey of 3-[(3,4-dichloro-1H-indol-7-yl)sulfamoyl]-2-fluoro-N-[(3S)-1-methyl-6-oxopiperidin-3-yl]benzamide?
The InChIKey is OLQMSKYXLZNMKT-NSHDSACASA-N. The full InChI is InChI=1S/C21H19Cl2FN4O4S/c1-28-10-11(5-8-17(28)29)26-21(30)12-3-2-4-16(19(12)24)33(31,32)27-15-7-6-13(22)18-14(23)9-25-20(15)18/h2-4,6-7,9,11,25,27H,5,8,10H2,1H3,(H,26,30)/t11-/m0/s1.
What are the key properties of 3-[(3,4-dichloro-1H-indol-7-yl)sulfamoyl]-2-fluoro-N-[(3S)-1-methyl-6-oxopiperidin-3-yl]benzamide?
3-[(3,4-dichloro-1H-indol-7-yl)sulfamoyl]-2-fluoro-N-[(3S)-1-methyl-6-oxopiperidin-3-yl]benzamide has a molecular weight of 513.38 g/mol, XLogP of 3.77, 5 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[(3,4-dichloro-1H-indol-7-yl)sulfamoyl]-2-fluoro-N-[(3S)-1-methyl-6-oxopiperidin-3-yl]benzamide is sourced from PubChem (CID 164877708), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).