1-acetyl-5-bromo-N-(3-methylsulfanylphenyl)-2,3-dihydroindole-7-sulfonamide

C17H17BrN2O3S2 — CID 3419542

IUPAC1-acetyl-5-bromo-N-(3-methylsulfanylphenyl)-2,3-dihydroindole-7-sulfonamide
SMILESCSc1cccc(NS(=O)(=O)c2cc(Br)cc3c2N(C(C)=O)CC3)c1
InChIInChI=1S/C17H17BrN2O3S2/c1-11(21)20-7-6-12-8-13(18)9-16(17(12)20)25(22,23)19-14-4-3-5-15(10-14)24-2/h3-5,8-10,19H,6-7H2,1-2H3
InChIKeyFQVOCBXEIUELDD-UHFFFAOYSA-N
MW441.37 g/mol
LogP3.88
Rot. Bonds4

About 1-acetyl-5-bromo-N-(3-methylsulfanylphenyl)-2,3-dihydroindole-7-sulfonamide

1-acetyl-5-bromo-N-(3-methylsulfanylphenyl)-2,3-dihydroindole-7-sulfonamide (PubChem CID 3419542) has the molecular formula C17H17BrN2O3S2 and a molecular weight of 441.37 g/mol. Its IUPAC name is 1-acetyl-5-bromo-N-(3-methylsulfanylphenyl)-2,3-dihydroindole-7-sulfonamide.

Molecular Properties

Compound Name1-acetyl-5-bromo-N-(3-methylsulfanylphenyl)-2,3-dihydroindole-7-sulfonamide
PubChem CID3419542
Molecular FormulaC17H17BrN2O3S2
Molecular Weight441.37 g/mol
Exact Mass439.99
IUPAC Name1-acetyl-5-bromo-N-(3-methylsulfanylphenyl)-2,3-dihydroindole-7-sulfonamide
SMILESCSc1cccc(NS(=O)(=O)c2cc(Br)cc3c2N(C(C)=O)CC3)c1
InChIInChI=1S/C17H17BrN2O3S2/c1-11(21)20-7-6-12-8-13(18)9-16(17(12)20)25(22,23)19-14-4-3-5-15(10-14)24-2/h3-5,8-10,19H,6-7H2,1-2H3
InChIKeyFQVOCBXEIUELDD-UHFFFAOYSA-N
XLogP3.88
TPSA66.48 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500441.37
LogP ≤ 53.88
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

1-acetyl-5-bromo-N-(2-bromo-4-methylphenyl)-2,3-dihydroindole-7-sulfonamide
CID 22421372
5-bromo-1-(cyclopropanecarbonyl)-N-(3-methylsulfanylphenyl)-2,3-dihydroindole-6-sulfonamide
CID 46504996
1-acetyl-5-bromo-2,3-dihydroindole-7-sulfonyl chloride
CID 45156700
5-bromo-N-(3,4-dimethylphenyl)-1-propanoyl-2,3-dihydroindole-7-sulfonamide
CID 4290748
1-acetyl-5-bromo-N-(5-chloro-2-methylphenyl)-2,3-dihydroindole-7-sulfonamide
CID 15992883
1-acetyl-5-bromo-N-(1,4,7-trimethyl-2,3-dioxoquinoxalin-6-yl)-2,3-dihydroindole-7-sulfonamide
CID 20944508
4-acetyl-6-chloro-N-(3-methylsulfanylphenyl)-2,3-dihydro-1,4-benzoxazine-7-sulfonamide
CID 22550910
1-[(1-acetyl-5-bromo-2,3-dihydroindol-7-yl)sulfonyl]-N-(3-fluorophenyl)piperidine-4-carboxamide
CID 22429087
1-acetyl-5-bromo-N-(3-ethoxypropyl)-2,3-dihydroindole-7-sulfonamide
CID 126478790
5-bromo-2-(methylamino)-N-(3-methylsulfanylphenyl)pyridine-3-sulfonamide
CID 62164045
4-methyl-3-[(3-methylsulfanylphenyl)sulfamoyl]benzoic acid
CID 25335355
1-acetyl-5-bromo-N-(2,3-dihydro-1,4-benzodioxin-3-ylmethyl)-2,3-dihydroindole-7-sulfonamide
CID 3625503

Frequently Asked Questions

What is the IUPAC name of 1-acetyl-5-bromo-N-(3-methylsulfanylphenyl)-2,3-dihydroindole-7-sulfonamide?
The IUPAC name of 1-acetyl-5-bromo-N-(3-methylsulfanylphenyl)-2,3-dihydroindole-7-sulfonamide (CID 3419542) is 1-acetyl-5-bromo-N-(3-methylsulfanylphenyl)-2,3-dihydroindole-7-sulfonamide.
What is the SMILES notation for 1-acetyl-5-bromo-N-(3-methylsulfanylphenyl)-2,3-dihydroindole-7-sulfonamide?
The canonical SMILES for 1-acetyl-5-bromo-N-(3-methylsulfanylphenyl)-2,3-dihydroindole-7-sulfonamide is CSc1cccc(NS(=O)(=O)c2cc(Br)cc3c2N(C(C)=O)CC3)c1.
What is the InChIKey of 1-acetyl-5-bromo-N-(3-methylsulfanylphenyl)-2,3-dihydroindole-7-sulfonamide?
The InChIKey is FQVOCBXEIUELDD-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H17BrN2O3S2/c1-11(21)20-7-6-12-8-13(18)9-16(17(12)20)25(22,23)19-14-4-3-5-15(10-14)24-2/h3-5,8-10,19H,6-7H2,1-2H3.
What are the key properties of 1-acetyl-5-bromo-N-(3-methylsulfanylphenyl)-2,3-dihydroindole-7-sulfonamide?
1-acetyl-5-bromo-N-(3-methylsulfanylphenyl)-2,3-dihydroindole-7-sulfonamide has a molecular weight of 441.37 g/mol, XLogP of 3.88, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-acetyl-5-bromo-N-(3-methylsulfanylphenyl)-2,3-dihydroindole-7-sulfonamide is sourced from PubChem (CID 3419542), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).