4,5-dichloro-N-[3-(3-cyanophenyl)-1-(methylcarbamoylsulfamoyl)piperidin-3-yl]-1-methylindole-2-carboxamide

C24H24Cl2N6O4S — CID 130418084

IUPAC4,5-dichloro-N-[3-(3-cyanophenyl)-1-(methylcarbamoylsulfamoyl)piperidin-3-yl]-1-methylindole-2-carboxamide
SMILESCNC(=O)NS(=O)(=O)N1CCCC(NC(=O)c2cc3c(Cl)c(Cl)ccc3n2C)(c2cccc(C#N)c2)C1
InChIInChI=1S/C24H24Cl2N6O4S/c1-28-23(34)30-37(35,36)32-10-4-9-24(14-32,16-6-3-5-15(11-16)13-27)29-22(33)20-12-17-19(31(20)2)8-7-18(25)21(17)26/h3,5-8,11-12H,4,9-10,14H2,1-2H3,(H,29,33)(H2,28,30,34)
InChIKeyDJJKPFOOUDHNAJ-UHFFFAOYSA-N
MW563.47 g/mol
LogP3.25
Rot. Bonds5

About 4,5-dichloro-N-[3-(3-cyanophenyl)-1-(methylcarbamoylsulfamoyl)piperidin-3-yl]-1-methylindole-2-carboxamide

4,5-dichloro-N-[3-(3-cyanophenyl)-1-(methylcarbamoylsulfamoyl)piperidin-3-yl]-1-methylindole-2-carboxamide (PubChem CID 130418084) has the molecular formula C24H24Cl2N6O4S and a molecular weight of 563.47 g/mol. Its IUPAC name is 4,5-dichloro-N-[3-(3-cyanophenyl)-1-(methylcarbamoylsulfamoyl)piperidin-3-yl]-1-methylindole-2-carboxamide.

Molecular Properties

Compound Name4,5-dichloro-N-[3-(3-cyanophenyl)-1-(methylcarbamoylsulfamoyl)piperidin-3-yl]-1-methylindole-2-carboxamide
PubChem CID130418084
Molecular FormulaC24H24Cl2N6O4S
Molecular Weight563.47 g/mol
Exact Mass562.10
IUPAC Name4,5-dichloro-N-[3-(3-cyanophenyl)-1-(methylcarbamoylsulfamoyl)piperidin-3-yl]-1-methylindole-2-carboxamide
SMILESCNC(=O)NS(=O)(=O)N1CCCC(NC(=O)c2cc3c(Cl)c(Cl)ccc3n2C)(c2cccc(C#N)c2)C1
InChIInChI=1S/C24H24Cl2N6O4S/c1-28-23(34)30-37(35,36)32-10-4-9-24(14-32,16-6-3-5-15(11-16)13-27)29-22(33)20-12-17-19(31(20)2)8-7-18(25)21(17)26/h3,5-8,11-12H,4,9-10,14H2,1-2H3,(H,29,33)(H2,28,30,34)
InChIKeyDJJKPFOOUDHNAJ-UHFFFAOYSA-N
XLogP3.25
TPSA136.33 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms37
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500563.47
LogP ≤ 53.25
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

Analyze 4,5-dichloro-N-[3-(3-cyanophenyl)-1-(methylcarbamoylsulfamoyl)piperidin-3-yl]-1-methylindole-2-carboxamide with MolForge

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Related Compounds

4-[3-[(4,5-dichloro-1-methylindole-2-carbonyl)amino]-1-(2-oxobutylsulfonyl)piperidin-3-yl]benzoic acid
CID 158036366
3-[1-acetylsulfinamoyl-4-[(4,5-dichloro-1-methylindole-2-carbonyl)amino]piperidin-4-yl]benzoic acid
CID 163493537
N-[1-(acetylsulfamoyl)azetidin-3-yl]-4,5-dichloro-1-methylindole-2-carboxamide
CID 130408286
N-[2-(acetylsulfamoyl)-2-azaspiro[3.3]heptan-7-yl]-4,5-dichloro-1-methylindole-2-carboxamide
CID 130417210
N-[(3R,4S)-1-(acetylsulfamoyl)-3-cyanopiperidin-4-yl]-4,5-dichloro-1-methylindole-2-carboxamide
CID 130408454
tert-butyl N-[3-[(4-chloro-1,5-dimethylindole-2-carbonyl)amino]-3-[4-(methylamino)-4-oxobutyl]piperidin-1-yl]sulfonylcarbamate
CID 130416896
tert-butyl N-[3-[1-acetamidosulfanyl-4-[(4,5-dichloro-1-methylindole-2-carbonyl)amino]piperidin-4-yl]phenyl]carbamate
CID 145367385
2-cyclobutyl-2-[4-[3-[(4,5-dichloro-1-methylindole-2-carbonyl)amino]oxetan-3-yl]phenyl]acetic acid
CID 130418464
4,5-dichloro-N-(3-ethyloxolan-3-yl)-1-methylindole-2-carboxamide
CID 145367489
2-cyclopropyl-4-[3-[(4,5-dichloro-1-methylindole-2-carbonyl)amino]oxolan-3-yl]benzoic acid
CID 130417915
2-cyclopropyl-2-[4-[3-[(4,5-dichloro-1-methylindole-2-carbonyl)amino]oxolan-3-yl]phenyl]acetic acid
CID 130418235
2-[4-[3-[(4,5-dichloro-1-methylindole-2-carbonyl)amino]oxetan-3-yl]phenyl]propanoic acid
CID 130418134

Frequently Asked Questions

What is the IUPAC name of 4,5-dichloro-N-[3-(3-cyanophenyl)-1-(methylcarbamoylsulfamoyl)piperidin-3-yl]-1-methylindole-2-carboxamide?
The IUPAC name of 4,5-dichloro-N-[3-(3-cyanophenyl)-1-(methylcarbamoylsulfamoyl)piperidin-3-yl]-1-methylindole-2-carboxamide (CID 130418084) is 4,5-dichloro-N-[3-(3-cyanophenyl)-1-(methylcarbamoylsulfamoyl)piperidin-3-yl]-1-methylindole-2-carboxamide.
What is the SMILES notation for 4,5-dichloro-N-[3-(3-cyanophenyl)-1-(methylcarbamoylsulfamoyl)piperidin-3-yl]-1-methylindole-2-carboxamide?
The canonical SMILES for 4,5-dichloro-N-[3-(3-cyanophenyl)-1-(methylcarbamoylsulfamoyl)piperidin-3-yl]-1-methylindole-2-carboxamide is CNC(=O)NS(=O)(=O)N1CCCC(NC(=O)c2cc3c(Cl)c(Cl)ccc3n2C)(c2cccc(C#N)c2)C1.
What is the InChIKey of 4,5-dichloro-N-[3-(3-cyanophenyl)-1-(methylcarbamoylsulfamoyl)piperidin-3-yl]-1-methylindole-2-carboxamide?
The InChIKey is DJJKPFOOUDHNAJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H24Cl2N6O4S/c1-28-23(34)30-37(35,36)32-10-4-9-24(14-32,16-6-3-5-15(11-16)13-27)29-22(33)20-12-17-19(31(20)2)8-7-18(25)21(17)26/h3,5-8,11-12H,4,9-10,14H2,1-2H3,(H,29,33)(H2,28,30,34).
What are the key properties of 4,5-dichloro-N-[3-(3-cyanophenyl)-1-(methylcarbamoylsulfamoyl)piperidin-3-yl]-1-methylindole-2-carboxamide?
4,5-dichloro-N-[3-(3-cyanophenyl)-1-(methylcarbamoylsulfamoyl)piperidin-3-yl]-1-methylindole-2-carboxamide has a molecular weight of 563.47 g/mol, XLogP of 3.25, 5 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 4,5-dichloro-N-[3-(3-cyanophenyl)-1-(methylcarbamoylsulfamoyl)piperidin-3-yl]-1-methylindole-2-carboxamide is sourced from PubChem (CID 130418084), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).