4-[4-(dimethylsulfamoyl)anilino]-1H-pyrrolo[3,2-c]quinoline-2,7-dicarboxylic acid

C21H18N4O6S — CID 171406098

IUPAC4-[4-(dimethylsulfamoyl)anilino]-1H-pyrrolo[3,2-c]quinoline-2,7-dicarboxylic acid
SMILESCN(C)S(=O)(=O)c1ccc(Nc2nc3cc(C(=O)O)ccc3c3[nH]c(C(=O)O)cc23)cc1
InChIInChI=1S/C21H18N4O6S/c1-25(2)32(30,31)13-6-4-12(5-7-13)22-19-15-10-17(21(28)29)23-18(15)14-8-3-11(20(26)27)9-16(14)24-19/h3-10,23H,1-2H3,(H,22,24)(H,26,27)(H,28,29)
InChIKeyRBPDQNHHXAUIFE-UHFFFAOYSA-N
MW454.46 g/mol
LogP3.11
Rot. Bonds6

About 4-[4-(dimethylsulfamoyl)anilino]-1H-pyrrolo[3,2-c]quinoline-2,7-dicarboxylic acid

4-[4-(dimethylsulfamoyl)anilino]-1H-pyrrolo[3,2-c]quinoline-2,7-dicarboxylic acid (PubChem CID 171406098) has the molecular formula C21H18N4O6S and a molecular weight of 454.46 g/mol. Its IUPAC name is 4-[4-(dimethylsulfamoyl)anilino]-1H-pyrrolo[3,2-c]quinoline-2,7-dicarboxylic acid.

Molecular Properties

Compound Name4-[4-(dimethylsulfamoyl)anilino]-1H-pyrrolo[3,2-c]quinoline-2,7-dicarboxylic acid
PubChem CID171406098
Molecular FormulaC21H18N4O6S
Molecular Weight454.46 g/mol
Exact Mass454.09
IUPAC Name4-[4-(dimethylsulfamoyl)anilino]-1H-pyrrolo[3,2-c]quinoline-2,7-dicarboxylic acid
SMILESCN(C)S(=O)(=O)c1ccc(Nc2nc3cc(C(=O)O)ccc3c3[nH]c(C(=O)O)cc23)cc1
InChIInChI=1S/C21H18N4O6S/c1-25(2)32(30,31)13-6-4-12(5-7-13)22-19-15-10-17(21(28)29)23-18(15)14-8-3-11(20(26)27)9-16(14)24-19/h3-10,23H,1-2H3,(H,22,24)(H,26,27)(H,28,29)
InChIKeyRBPDQNHHXAUIFE-UHFFFAOYSA-N
XLogP3.11
TPSA152.69 Ų
H-Bond Donors4
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500454.46
LogP ≤ 53.11
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 106

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Related Compounds

4-(4-chloroanilino)-1H-pyrrolo[3,2-c]quinoline-2,7-dicarboxylic acid
CID 171406102
4-[(2-methyl-4-pyridinyl)amino]-1H-pyrrolo[3,2-c]quinoline-2-carboxylic acid
CID 171406094
4-methyl-2-(4-sulfamoylanilino)quinazoline-7-carboxylic acid
CID 67080801
5-(4-hydroxyanilino)benzo[c][2,6]naphthyridine-8-carboxylic acid
CID 136602231
4-[4-(dimethylamino)anilino]-2-methylquinoline-7-carboxylic acid
CID 7138098
3-[[4-(dimethylsulfamoyl)phenyl]sulfamoyl]-4,5-dimethylbenzoic acid
CID 7516597
5-[4-(dimethylamino)anilino]-3H-pyrrolo[2,3-c][2,7]naphthyridine-2-carboxylic acid
CID 170683356
4-[(2,6-dimethyl-7H-pyrrolo[2,3-d]pyrimidin-4-yl)amino]benzoic acid
CID 110430519
4-(dimethylsulfamoyl)-N-(3-pyrrolidin-1-ylquinoxalin-2-yl)benzamide
CID 46683851
5-(4-chloroanilino)benzo[c][2,6]naphthyridine-8-carboxylic acid;2,2,2-trifluoroacetic acid
CID 50942445
N-[4-[methyl(propan-2-yl)sulfamoyl]phenyl]-9-oxo-2,3-dihydro-1H-pyrrolo[2,1-b]quinazoline-6-carboxamide
CID 26084892
N-[3-(dimethylsulfamoyl)phenyl]-9-oxo-2,3-dihydro-1H-pyrrolo[2,1-b]quinazoline-6-carboxamide
CID 8961586

Frequently Asked Questions

What is the IUPAC name of 4-[4-(dimethylsulfamoyl)anilino]-1H-pyrrolo[3,2-c]quinoline-2,7-dicarboxylic acid?
The IUPAC name of 4-[4-(dimethylsulfamoyl)anilino]-1H-pyrrolo[3,2-c]quinoline-2,7-dicarboxylic acid (CID 171406098) is 4-[4-(dimethylsulfamoyl)anilino]-1H-pyrrolo[3,2-c]quinoline-2,7-dicarboxylic acid.
What is the SMILES notation for 4-[4-(dimethylsulfamoyl)anilino]-1H-pyrrolo[3,2-c]quinoline-2,7-dicarboxylic acid?
The canonical SMILES for 4-[4-(dimethylsulfamoyl)anilino]-1H-pyrrolo[3,2-c]quinoline-2,7-dicarboxylic acid is CN(C)S(=O)(=O)c1ccc(Nc2nc3cc(C(=O)O)ccc3c3[nH]c(C(=O)O)cc23)cc1.
What is the InChIKey of 4-[4-(dimethylsulfamoyl)anilino]-1H-pyrrolo[3,2-c]quinoline-2,7-dicarboxylic acid?
The InChIKey is RBPDQNHHXAUIFE-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H18N4O6S/c1-25(2)32(30,31)13-6-4-12(5-7-13)22-19-15-10-17(21(28)29)23-18(15)14-8-3-11(20(26)27)9-16(14)24-19/h3-10,23H,1-2H3,(H,22,24)(H,26,27)(H,28,29).
What are the key properties of 4-[4-(dimethylsulfamoyl)anilino]-1H-pyrrolo[3,2-c]quinoline-2,7-dicarboxylic acid?
4-[4-(dimethylsulfamoyl)anilino]-1H-pyrrolo[3,2-c]quinoline-2,7-dicarboxylic acid has a molecular weight of 454.46 g/mol, XLogP of 3.11, 6 rotatable bonds, 4 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[4-(dimethylsulfamoyl)anilino]-1H-pyrrolo[3,2-c]quinoline-2,7-dicarboxylic acid is sourced from PubChem (CID 171406098), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).