2-[1-(acetylsulfamoyl)-4-[(4,5-dichloro-1-methylindole-2-carbonyl)amino]piperidin-3-yl]acetic acid

C19H22Cl2N4O6S — CID 130408291

IUPAC2-[1-(acetylsulfamoyl)-4-[(4,5-dichloro-1-methylindole-2-carbonyl)amino]piperidin-3-yl]acetic acid
SMILESCC(=O)NS(=O)(=O)N1CCC(NC(=O)c2cc3c(Cl)c(Cl)ccc3n2C)C(CC(=O)O)C1
InChIInChI=1S/C19H22Cl2N4O6S/c1-10(26)23-32(30,31)25-6-5-14(11(9-25)7-17(27)28)22-19(29)16-8-12-15(24(16)2)4-3-13(20)18(12)21/h3-4,8,11,14H,5-7,9H2,1-2H3,(H,22,29)(H,23,26)(H,27,28)
InChIKeyWZXDCJUDEWVJAA-UHFFFAOYSA-N
MW505.38 g/mol
LogP1.76
Rot. Bonds6

About 2-[1-(acetylsulfamoyl)-4-[(4,5-dichloro-1-methylindole-2-carbonyl)amino]piperidin-3-yl]acetic acid

2-[1-(acetylsulfamoyl)-4-[(4,5-dichloro-1-methylindole-2-carbonyl)amino]piperidin-3-yl]acetic acid (PubChem CID 130408291) has the molecular formula C19H22Cl2N4O6S and a molecular weight of 505.38 g/mol. Its IUPAC name is 2-[1-(acetylsulfamoyl)-4-[(4,5-dichloro-1-methylindole-2-carbonyl)amino]piperidin-3-yl]acetic acid.

Molecular Properties

Compound Name2-[1-(acetylsulfamoyl)-4-[(4,5-dichloro-1-methylindole-2-carbonyl)amino]piperidin-3-yl]acetic acid
PubChem CID130408291
Molecular FormulaC19H22Cl2N4O6S
Molecular Weight505.38 g/mol
Exact Mass504.06
IUPAC Name2-[1-(acetylsulfamoyl)-4-[(4,5-dichloro-1-methylindole-2-carbonyl)amino]piperidin-3-yl]acetic acid
SMILESCC(=O)NS(=O)(=O)N1CCC(NC(=O)c2cc3c(Cl)c(Cl)ccc3n2C)C(CC(=O)O)C1
InChIInChI=1S/C19H22Cl2N4O6S/c1-10(26)23-32(30,31)25-6-5-14(11(9-25)7-17(27)28)22-19(29)16-8-12-15(24(16)2)4-3-13(20)18(12)21/h3-4,8,11,14H,5-7,9H2,1-2H3,(H,22,29)(H,23,26)(H,27,28)
InChIKeyWZXDCJUDEWVJAA-UHFFFAOYSA-N
XLogP1.76
TPSA137.81 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500505.38
LogP ≤ 51.76
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

Analyze 2-[1-(acetylsulfamoyl)-4-[(4,5-dichloro-1-methylindole-2-carbonyl)amino]piperidin-3-yl]acetic acid with MolForge

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Launch Full Analysis

Related Compounds

1-[(5-chloro-1-methyl-1H-indol-2-yl)carbonyl]piperidine-4-carboxamide
CID 4619062
(2R)-{[(5-chloro-1-methyl-1H-indol-2-yl)carbonyl]amino}(phenyl)ethanoic acid
CID 7633451
(4,5-dichloro-1H-indol-2-yl)(4-methylpiperazin-1-yl)methanone
CID 11066922
N-[(5-chloro-1-methyl-1H-indol-2-yl)carbonyl]-L-phenylalanyl-L-alanine
CID 16403594
N-[(5-chloro-1-methyl-1H-indol-2-yl)carbonyl]-L-phenylalanine
CID 7623046
N-[(5-chloro-1-methyl-1H-indol-2-yl)carbonyl]-L-leucyl-L-proline
CID 11870976
1-((2S,3R)-2-(5-chloro-1-methyl-1H-indole-2-carboxamido)-3-methylpentanoyl)piperidine-4-carboxylic acid
CID 17578554
4,5-dichloro-N-(4-methylcyclohexyl)-1H-indole-2-carboxamide
CID 72711184
4-[(1R)-1-[(4,5-dichloro-1,6-dimethylindole-2-carbonyl)amino]ethyl]benzoic acid
CID 155513145
4-[(1R)-1-[(4,5-dichloro-1-methylindole-2-carbonyl)amino]ethyl]benzoic acid
CID 155534368
US11304929, Example 07-016
CID 142427665
1-{N-[(5-chloro-1-methyl-1H-indol-2-yl)carbonyl]-L-alanyl}piperidine-4-carboxylic acid
CID 7621516

Frequently Asked Questions

What is the IUPAC name of 2-[1-(acetylsulfamoyl)-4-[(4,5-dichloro-1-methylindole-2-carbonyl)amino]piperidin-3-yl]acetic acid?
The IUPAC name of 2-[1-(acetylsulfamoyl)-4-[(4,5-dichloro-1-methylindole-2-carbonyl)amino]piperidin-3-yl]acetic acid (CID 130408291) is 2-[1-(acetylsulfamoyl)-4-[(4,5-dichloro-1-methylindole-2-carbonyl)amino]piperidin-3-yl]acetic acid.
What is the SMILES notation for 2-[1-(acetylsulfamoyl)-4-[(4,5-dichloro-1-methylindole-2-carbonyl)amino]piperidin-3-yl]acetic acid?
The canonical SMILES for 2-[1-(acetylsulfamoyl)-4-[(4,5-dichloro-1-methylindole-2-carbonyl)amino]piperidin-3-yl]acetic acid is CC(=O)NS(=O)(=O)N1CCC(NC(=O)c2cc3c(Cl)c(Cl)ccc3n2C)C(CC(=O)O)C1.
What is the InChIKey of 2-[1-(acetylsulfamoyl)-4-[(4,5-dichloro-1-methylindole-2-carbonyl)amino]piperidin-3-yl]acetic acid?
The InChIKey is WZXDCJUDEWVJAA-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H22Cl2N4O6S/c1-10(26)23-32(30,31)25-6-5-14(11(9-25)7-17(27)28)22-19(29)16-8-12-15(24(16)2)4-3-13(20)18(12)21/h3-4,8,11,14H,5-7,9H2,1-2H3,(H,22,29)(H,23,26)(H,27,28).
What are the key properties of 2-[1-(acetylsulfamoyl)-4-[(4,5-dichloro-1-methylindole-2-carbonyl)amino]piperidin-3-yl]acetic acid?
2-[1-(acetylsulfamoyl)-4-[(4,5-dichloro-1-methylindole-2-carbonyl)amino]piperidin-3-yl]acetic acid has a molecular weight of 505.38 g/mol, XLogP of 1.76, 6 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[1-(acetylsulfamoyl)-4-[(4,5-dichloro-1-methylindole-2-carbonyl)amino]piperidin-3-yl]acetic acid is sourced from PubChem (CID 130408291), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).