5-bromo-3-(3,5-dimethylphenyl)sulfonyl-N-(2-sulfamoylethyl)-1H-indole-2-carboxamide

C19H20BrN3O5S2 — CID 44592425

IUPAC5-bromo-3-(3,5-dimethylphenyl)sulfonyl-N-(2-sulfamoylethyl)-1H-indole-2-carboxamide
SMILESCc1cc(C)cc(S(=O)(=O)c2c(C(=O)NCCS(N)(=O)=O)[nH]c3ccc(Br)cc23)c1
InChIInChI=1S/C19H20BrN3O5S2/c1-11-7-12(2)9-14(8-11)30(27,28)18-15-10-13(20)3-4-16(15)23-17(18)19(24)22-5-6-29(21,25)26/h3-4,7-10,23H,5-6H2,1-2H3,(H,22,24)(H2,21,25,26)
InChIKeyZRYHQJAOERFYMX-UHFFFAOYSA-N
MW514.42 g/mol
LogP2.40
Rot. Bonds6

About 5-bromo-3-(3,5-dimethylphenyl)sulfonyl-N-(2-sulfamoylethyl)-1H-indole-2-carboxamide

5-bromo-3-(3,5-dimethylphenyl)sulfonyl-N-(2-sulfamoylethyl)-1H-indole-2-carboxamide (PubChem CID 44592425) has the molecular formula C19H20BrN3O5S2 and a molecular weight of 514.42 g/mol. Its IUPAC name is 5-bromo-3-(3,5-dimethylphenyl)sulfonyl-N-(2-sulfamoylethyl)-1H-indole-2-carboxamide.

Molecular Properties

Compound Name5-bromo-3-(3,5-dimethylphenyl)sulfonyl-N-(2-sulfamoylethyl)-1H-indole-2-carboxamide
PubChem CID44592425
Molecular FormulaC19H20BrN3O5S2
Molecular Weight514.42 g/mol
Exact Mass513.00
IUPAC Name5-bromo-3-(3,5-dimethylphenyl)sulfonyl-N-(2-sulfamoylethyl)-1H-indole-2-carboxamide
SMILESCc1cc(C)cc(S(=O)(=O)c2c(C(=O)NCCS(N)(=O)=O)[nH]c3ccc(Br)cc23)c1
InChIInChI=1S/C19H20BrN3O5S2/c1-11-7-12(2)9-14(8-11)30(27,28)18-15-10-13(20)3-4-16(15)23-17(18)19(24)22-5-6-29(21,25)26/h3-4,7-10,23H,5-6H2,1-2H3,(H,22,24)(H2,21,25,26)
InChIKeyZRYHQJAOERFYMX-UHFFFAOYSA-N
XLogP2.40
TPSA139.19 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms30
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500514.42
LogP ≤ 52.40
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

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Related Compounds

5-Bromo-3-(Pyrrolidin-1-Ylsulfonyl)-1h-Indole-2-Carboxamide
CID 11984575
3-(3,5-dimethylphenyl)sulfonyl-4,5-difluoro-1H-indole-2-carboxamide
CID 510655
5-bromo-3-(cyclobutylsulfamoyl)-1H-indole-2-carboxamide
CID 15604873
5-acetyl-3-(3,5-dimethylphenyl)sulfonyl-1H-indole-2-carboxamide
CID 506877
3-(3,5-dimethylphenyl)sulfonyl-5,6-difluoro-1H-indole-2-carboxamide
CID 510656
5-chloro-3-(3,5-dimethylphenyl)sulfonyl-N-(2-sulfamoylethyl)-1H-indole-2-carboxamide
CID 44592424
5-Chloro-3-[(3,5-dimethylphenyl)sulfonyl]-N-(1-sulfamoylpropan-2-yl)-1H-indole-2-carboxamide
CID 44592493
N-ethyl-4-[5-ethylsulfonyl-2-(7-methyl-2,3-dihydroindol-1-yl)phenyl]-6-methyl-7-oxo-1H-pyrrolo[2,3-c]pyridine-2-carboxamide
CID 155531098
1H-Indole-2-carboxamide, 5-bromo-3-[(3,5-dimethylphenyl)sulfonyl]-
CID 506876
N-(2-amino-2-oxo-ethyl)-5-chloro-3-(3,5-dimethylphenyl)sulfonyl-1H-indole-2-carboxamide
CID 510648
N-(2-amino-1-methyl-2-oxo-ethyl)-5-chloro-3-(3,5-dimethylphenyl)sulfonyl-1H-indole-2-carboxamide
CID 3010611
5-bromo-3-(1-piperidylsulfonyl)-1H-indole-2-carboxamide
CID 15604615

Frequently Asked Questions

What is the IUPAC name of 5-bromo-3-(3,5-dimethylphenyl)sulfonyl-N-(2-sulfamoylethyl)-1H-indole-2-carboxamide?
The IUPAC name of 5-bromo-3-(3,5-dimethylphenyl)sulfonyl-N-(2-sulfamoylethyl)-1H-indole-2-carboxamide (CID 44592425) is 5-bromo-3-(3,5-dimethylphenyl)sulfonyl-N-(2-sulfamoylethyl)-1H-indole-2-carboxamide.
What is the SMILES notation for 5-bromo-3-(3,5-dimethylphenyl)sulfonyl-N-(2-sulfamoylethyl)-1H-indole-2-carboxamide?
The canonical SMILES for 5-bromo-3-(3,5-dimethylphenyl)sulfonyl-N-(2-sulfamoylethyl)-1H-indole-2-carboxamide is Cc1cc(C)cc(S(=O)(=O)c2c(C(=O)NCCS(N)(=O)=O)[nH]c3ccc(Br)cc23)c1.
What is the InChIKey of 5-bromo-3-(3,5-dimethylphenyl)sulfonyl-N-(2-sulfamoylethyl)-1H-indole-2-carboxamide?
The InChIKey is ZRYHQJAOERFYMX-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H20BrN3O5S2/c1-11-7-12(2)9-14(8-11)30(27,28)18-15-10-13(20)3-4-16(15)23-17(18)19(24)22-5-6-29(21,25)26/h3-4,7-10,23H,5-6H2,1-2H3,(H,22,24)(H2,21,25,26).
What are the key properties of 5-bromo-3-(3,5-dimethylphenyl)sulfonyl-N-(2-sulfamoylethyl)-1H-indole-2-carboxamide?
5-bromo-3-(3,5-dimethylphenyl)sulfonyl-N-(2-sulfamoylethyl)-1H-indole-2-carboxamide has a molecular weight of 514.42 g/mol, XLogP of 2.40, 6 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 5-bromo-3-(3,5-dimethylphenyl)sulfonyl-N-(2-sulfamoylethyl)-1H-indole-2-carboxamide is sourced from PubChem (CID 44592425), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).