N-[(3R,4S)-1-(acetylsulfamoyl)-3-cyanopiperidin-4-yl]-4,5-dichloro-1-methylindole-2-carboxamide

C18H19Cl2N5O4S — CID 130408454

IUPACN-[(3R,4S)-1-(acetylsulfamoyl)-3-cyanopiperidin-4-yl]-4,5-dichloro-1-methylindole-2-carboxamide
SMILESCC(=O)NS(=O)(=O)N1CC[C@H](NC(=O)c2cc3c(Cl)c(Cl)ccc3n2C)[C@H](C#N)C1
InChIInChI=1S/C18H19Cl2N5O4S/c1-10(26)23-30(28,29)25-6-5-14(11(8-21)9-25)22-18(27)16-7-12-15(24(16)2)4-3-13(19)17(12)20/h3-4,7,11,14H,5-6,9H2,1-2H3,(H,22,27)(H,23,26)/t11-,14+/m1/s1
InChIKeyIRJZXRGANOOSSF-RISCZKNCSA-N
MW472.35 g/mol
LogP1.81
Rot. Bonds4

About N-[(3R,4S)-1-(acetylsulfamoyl)-3-cyanopiperidin-4-yl]-4,5-dichloro-1-methylindole-2-carboxamide

N-[(3R,4S)-1-(acetylsulfamoyl)-3-cyanopiperidin-4-yl]-4,5-dichloro-1-methylindole-2-carboxamide (PubChem CID 130408454) has the molecular formula C18H19Cl2N5O4S and a molecular weight of 472.35 g/mol. Its IUPAC name is N-[(3R,4S)-1-(acetylsulfamoyl)-3-cyanopiperidin-4-yl]-4,5-dichloro-1-methylindole-2-carboxamide.

Molecular Properties

Compound NameN-[(3R,4S)-1-(acetylsulfamoyl)-3-cyanopiperidin-4-yl]-4,5-dichloro-1-methylindole-2-carboxamide
PubChem CID130408454
Molecular FormulaC18H19Cl2N5O4S
Molecular Weight472.35 g/mol
Exact Mass471.05
IUPAC NameN-[(3R,4S)-1-(acetylsulfamoyl)-3-cyanopiperidin-4-yl]-4,5-dichloro-1-methylindole-2-carboxamide
SMILESCC(=O)NS(=O)(=O)N1CC[C@H](NC(=O)c2cc3c(Cl)c(Cl)ccc3n2C)[C@H](C#N)C1
InChIInChI=1S/C18H19Cl2N5O4S/c1-10(26)23-30(28,29)25-6-5-14(11(8-21)9-25)22-18(27)16-7-12-15(24(16)2)4-3-13(19)17(12)20/h3-4,7,11,14H,5-6,9H2,1-2H3,(H,22,27)(H,23,26)/t11-,14+/m1/s1
InChIKeyIRJZXRGANOOSSF-RISCZKNCSA-N
XLogP1.81
TPSA124.30 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500472.35
LogP ≤ 51.81
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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Related Compounds

N-[(3R,4S)-1-(acetylsulfamoyl)-3-carbamoylpiperidin-4-yl]-4,5-dichloro-1-methylindole-2-carboxamide
CID 130416972
4,5-dichloro-N-[(3R,4S)-3-cyano-1-(pyrazin-2-ylsulfamoyl)piperidin-4-yl]-1-methylindole-2-carboxamide
CID 130408413
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
methyl 2-[4-[(4,5-dichloro-1-methylindole-2-carbonyl)amino]-1-(pyrazin-2-ylsulfamoyl)piperidin-3-yl]acetate
CID 130408290
N-[1-acetamidosulfanyl-3-(aminomethyl)piperidin-4-yl]-4,5-dichloro-1-methylindole-2-carboxamide
CID 145367541
4,5-dichloro-1-methyl-N-[4-(methylsulfonylcarbamoyl)cyclohexyl]indole-2-carboxamide
CID 130416961
4-[(4,5-dichloro-1-methylindole-2-carbonyl)amino]cyclohexane-1-carboxylic acid
CID 130408441
methyl 2-[4-[(4,5-dichloro-1-methylindole-2-carbonyl)amino]piperidin-3-yl]acetate
CID 130408370
4,5-dichloro-N-[3-(3-cyanophenyl)-1-(methylcarbamoylsulfamoyl)piperidin-3-yl]-1-methylindole-2-carboxamide
CID 130418084
4,5-dichloro-1-methyl-N-[2-(methylcarbamoyl)-2-azaspiro[3.3]heptan-7-yl]indole-2-carboxamide
CID 130416903
4,5-dichloro-1-methyl-N-(4-sulfamoylphenyl)indole-2-carboxamide
CID 130408598

Frequently Asked Questions

What is the IUPAC name of N-[(3R,4S)-1-(acetylsulfamoyl)-3-cyanopiperidin-4-yl]-4,5-dichloro-1-methylindole-2-carboxamide?
The IUPAC name of N-[(3R,4S)-1-(acetylsulfamoyl)-3-cyanopiperidin-4-yl]-4,5-dichloro-1-methylindole-2-carboxamide (CID 130408454) is N-[(3R,4S)-1-(acetylsulfamoyl)-3-cyanopiperidin-4-yl]-4,5-dichloro-1-methylindole-2-carboxamide.
What is the SMILES notation for N-[(3R,4S)-1-(acetylsulfamoyl)-3-cyanopiperidin-4-yl]-4,5-dichloro-1-methylindole-2-carboxamide?
The canonical SMILES for N-[(3R,4S)-1-(acetylsulfamoyl)-3-cyanopiperidin-4-yl]-4,5-dichloro-1-methylindole-2-carboxamide is CC(=O)NS(=O)(=O)N1CC[C@H](NC(=O)c2cc3c(Cl)c(Cl)ccc3n2C)[C@H](C#N)C1.
What is the InChIKey of N-[(3R,4S)-1-(acetylsulfamoyl)-3-cyanopiperidin-4-yl]-4,5-dichloro-1-methylindole-2-carboxamide?
The InChIKey is IRJZXRGANOOSSF-RISCZKNCSA-N. The full InChI is InChI=1S/C18H19Cl2N5O4S/c1-10(26)23-30(28,29)25-6-5-14(11(8-21)9-25)22-18(27)16-7-12-15(24(16)2)4-3-13(19)17(12)20/h3-4,7,11,14H,5-6,9H2,1-2H3,(H,22,27)(H,23,26)/t11-,14+/m1/s1.
What are the key properties of N-[(3R,4S)-1-(acetylsulfamoyl)-3-cyanopiperidin-4-yl]-4,5-dichloro-1-methylindole-2-carboxamide?
N-[(3R,4S)-1-(acetylsulfamoyl)-3-cyanopiperidin-4-yl]-4,5-dichloro-1-methylindole-2-carboxamide has a molecular weight of 472.35 g/mol, XLogP of 1.81, 4 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(3R,4S)-1-(acetylsulfamoyl)-3-cyanopiperidin-4-yl]-4,5-dichloro-1-methylindole-2-carboxamide is sourced from PubChem (CID 130408454), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).