4,5-dichloro-N-[4-(4-hydroxybutan-2-ylcarbamoylsulfamoyl)phenyl]-1-methylindole-2-carboxamide

C21H22Cl2N4O5S — CID 130420714

IUPAC4,5-dichloro-N-[4-(4-hydroxybutan-2-ylcarbamoylsulfamoyl)phenyl]-1-methylindole-2-carboxamide
SMILESCC(CCO)NC(=O)NS(=O)(=O)c1ccc(NC(=O)c2cc3c(Cl)c(Cl)ccc3n2C)cc1
InChIInChI=1S/C21H22Cl2N4O5S/c1-12(9-10-28)24-21(30)26-33(31,32)14-5-3-13(4-6-14)25-20(29)18-11-15-17(27(18)2)8-7-16(22)19(15)23/h3-8,11-12,28H,9-10H2,1-2H3,(H,25,29)(H2,24,26,30)
InChIKeyXLWMZGDVTYXWIP-UHFFFAOYSA-N
MW513.40 g/mol
LogP3.50
Rot. Bonds7

About 4,5-dichloro-N-[4-(4-hydroxybutan-2-ylcarbamoylsulfamoyl)phenyl]-1-methylindole-2-carboxamide

4,5-dichloro-N-[4-(4-hydroxybutan-2-ylcarbamoylsulfamoyl)phenyl]-1-methylindole-2-carboxamide (PubChem CID 130420714) has the molecular formula C21H22Cl2N4O5S and a molecular weight of 513.40 g/mol. Its IUPAC name is 4,5-dichloro-N-[4-(4-hydroxybutan-2-ylcarbamoylsulfamoyl)phenyl]-1-methylindole-2-carboxamide.

Molecular Properties

Compound Name4,5-dichloro-N-[4-(4-hydroxybutan-2-ylcarbamoylsulfamoyl)phenyl]-1-methylindole-2-carboxamide
PubChem CID130420714
Molecular FormulaC21H22Cl2N4O5S
Molecular Weight513.40 g/mol
Exact Mass512.07
IUPAC Name4,5-dichloro-N-[4-(4-hydroxybutan-2-ylcarbamoylsulfamoyl)phenyl]-1-methylindole-2-carboxamide
SMILESCC(CCO)NC(=O)NS(=O)(=O)c1ccc(NC(=O)c2cc3c(Cl)c(Cl)ccc3n2C)cc1
InChIInChI=1S/C21H22Cl2N4O5S/c1-12(9-10-28)24-21(30)26-33(31,32)14-5-3-13(4-6-14)25-20(29)18-11-15-17(27(18)2)8-7-16(22)19(15)23/h3-8,11-12,28H,9-10H2,1-2H3,(H,25,29)(H2,24,26,30)
InChIKeyXLWMZGDVTYXWIP-UHFFFAOYSA-N
XLogP3.50
TPSA129.53 Ų
H-Bond Donors4
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500513.40
LogP ≤ 53.50
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 106

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Related Compounds

3-[[4-[(4,5-dichloro-1-methylindole-2-carbonyl)amino]phenyl]sulfonylcarbamoylamino]butanoic acid
CID 130408666
(3R)-3-[[4-[(4,5-dichloro-1-methylindole-2-carbonyl)amino]phenyl]sulfonylcarbamoylamino]butanoic acid
CID 130408567
4,5-dichloro-1-methyl-N-(4-sulfamoylphenyl)indole-2-carboxamide
CID 130408598
N-[4-[carbamoyl(2-hydroxypropyl)sulfamoyl]phenyl]-4,5-dichloro-1-methylindole-2-carboxamide
CID 130408721
4,5-dichloro-1-methyl-N-[4-(pyrazin-2-ylsulfamoyl)phenyl]indole-2-carboxamide
CID 130420421
4-chloro-5-fluoro-1-methyl-N-[4-(pyrimidin-2-ylsulfamoyl)phenyl]indole-2-carboxamide
CID 145367844
N-[4-[carbamoyl(propan-2-yl)sulfamoyl]phenyl]-4-chloro-5-fluoro-1-methylindole-2-carboxamide
CID 130408703
5-chloro-N-[4-(2-hydroxypropan-2-ylcarbamoylsulfamoyl)phenyl]-1-methylindole-2-carboxamide
CID 145039684
5-chloro-4-fluoro-1-methyl-N-[4-(1H-1,2,4-triazol-5-ylsulfamoyl)phenyl]indole-2-carboxamide
CID 130420435
4,5-dichloro-1-methyl-N-[4-(methylsulfonylcarbamoyl)cyclohexyl]indole-2-carboxamide
CID 130416961
N-[3-[4-(acetylsulfamoyl)phenyl]oxetan-3-yl]-4-chloro-1,5-dimethylindole-2-carboxamide
CID 161190148
2,3-dichloro-N-[4-(methylcarbamoylamino)phenyl]sulfonylbenzamide
CID 174989796

Frequently Asked Questions

What is the IUPAC name of 4,5-dichloro-N-[4-(4-hydroxybutan-2-ylcarbamoylsulfamoyl)phenyl]-1-methylindole-2-carboxamide?
The IUPAC name of 4,5-dichloro-N-[4-(4-hydroxybutan-2-ylcarbamoylsulfamoyl)phenyl]-1-methylindole-2-carboxamide (CID 130420714) is 4,5-dichloro-N-[4-(4-hydroxybutan-2-ylcarbamoylsulfamoyl)phenyl]-1-methylindole-2-carboxamide.
What is the SMILES notation for 4,5-dichloro-N-[4-(4-hydroxybutan-2-ylcarbamoylsulfamoyl)phenyl]-1-methylindole-2-carboxamide?
The canonical SMILES for 4,5-dichloro-N-[4-(4-hydroxybutan-2-ylcarbamoylsulfamoyl)phenyl]-1-methylindole-2-carboxamide is CC(CCO)NC(=O)NS(=O)(=O)c1ccc(NC(=O)c2cc3c(Cl)c(Cl)ccc3n2C)cc1.
What is the InChIKey of 4,5-dichloro-N-[4-(4-hydroxybutan-2-ylcarbamoylsulfamoyl)phenyl]-1-methylindole-2-carboxamide?
The InChIKey is XLWMZGDVTYXWIP-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H22Cl2N4O5S/c1-12(9-10-28)24-21(30)26-33(31,32)14-5-3-13(4-6-14)25-20(29)18-11-15-17(27(18)2)8-7-16(22)19(15)23/h3-8,11-12,28H,9-10H2,1-2H3,(H,25,29)(H2,24,26,30).
What are the key properties of 4,5-dichloro-N-[4-(4-hydroxybutan-2-ylcarbamoylsulfamoyl)phenyl]-1-methylindole-2-carboxamide?
4,5-dichloro-N-[4-(4-hydroxybutan-2-ylcarbamoylsulfamoyl)phenyl]-1-methylindole-2-carboxamide has a molecular weight of 513.40 g/mol, XLogP of 3.50, 7 rotatable bonds, 4 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 4,5-dichloro-N-[4-(4-hydroxybutan-2-ylcarbamoylsulfamoyl)phenyl]-1-methylindole-2-carboxamide is sourced from PubChem (CID 130420714), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).