N-[2-[[2-(4-bromophenyl)-1H-indol-3-yl]sulfanyl]ethyl]-4-(dimethylsulfamoyl)benzamide

C25H24BrN3O3S2 — CID 2156576

IUPACN-[2-[[2-(4-bromophenyl)-1H-indol-3-yl]sulfanyl]ethyl]-4-(dimethylsulfamoyl)benzamide
SMILESCN(C)S(=O)(=O)c1ccc(C(=O)NCCSc2c(-c3ccc(Br)cc3)[nH]c3ccccc23)cc1
InChIInChI=1S/C25H24BrN3O3S2/c1-29(2)34(31,32)20-13-9-18(10-14-20)25(30)27-15-16-33-24-21-5-3-4-6-22(21)28-23(24)17-7-11-19(26)12-8-17/h3-14,28H,15-16H2,1-2H3,(H,27,30)
InChIKeyFPVZZKPBZXTANR-UHFFFAOYSA-N
MW558.52 g/mol
LogP5.37
Rot. Bonds8

About N-[2-[[2-(4-bromophenyl)-1H-indol-3-yl]sulfanyl]ethyl]-4-(dimethylsulfamoyl)benzamide

N-[2-[[2-(4-bromophenyl)-1H-indol-3-yl]sulfanyl]ethyl]-4-(dimethylsulfamoyl)benzamide (PubChem CID 2156576) has the molecular formula C25H24BrN3O3S2 and a molecular weight of 558.52 g/mol. Its IUPAC name is N-[2-[[2-(4-bromophenyl)-1H-indol-3-yl]sulfanyl]ethyl]-4-(dimethylsulfamoyl)benzamide.

Molecular Properties

Compound NameN-[2-[[2-(4-bromophenyl)-1H-indol-3-yl]sulfanyl]ethyl]-4-(dimethylsulfamoyl)benzamide
PubChem CID2156576
Molecular FormulaC25H24BrN3O3S2
Molecular Weight558.52 g/mol
Exact Mass557.04
IUPAC NameN-[2-[[2-(4-bromophenyl)-1H-indol-3-yl]sulfanyl]ethyl]-4-(dimethylsulfamoyl)benzamide
SMILESCN(C)S(=O)(=O)c1ccc(C(=O)NCCSc2c(-c3ccc(Br)cc3)[nH]c3ccccc23)cc1
InChIInChI=1S/C25H24BrN3O3S2/c1-29(2)34(31,32)20-13-9-18(10-14-20)25(30)27-15-16-33-24-21-5-3-4-6-22(21)28-23(24)17-7-11-19(26)12-8-17/h3-14,28H,15-16H2,1-2H3,(H,27,30)
InChIKeyFPVZZKPBZXTANR-UHFFFAOYSA-N
XLogP5.37
TPSA82.27 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms34
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500558.52
LogP ≤ 55.37
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

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Related Compounds

5-bromo-3-(3,5-dimethylphenyl)sulfonyl-N-(2-sulfamoylethyl)-1H-indole-2-carboxamide
CID 44592425
2-[(2-bromophenyl)methyl]-N-[(4-ethylsulfonylphenyl)methyl]-1-propan-2-ylindole-5-carboxamide
CID 130432844
9-ethyl-N-[(4-ethylsulfonylphenyl)methyl]-5,6,7,8-tetrahydrocarbazole-3-carboxamide
CID 141738729
4-(diethylsulfamoyl)-N-[2-(1H-indol-3-ylsulfanyl)ethyl]benzamide
CID 2156407
N-(2-{[2-(4-Fluorophenyl)-1H-indol-3-YL]sulfanyl}ethyl)-4-(morpholine-4-sulfonyl)benzamide
CID 2156525
2-(4-bromophenyl)-N-[2-(4-sulfamoylphenyl)ethyl]quinoline-4-carboxamide
CID 2555353
4-(dimethylsulfamoyl)-N-(6,7,8,9-tetrahydro-5H-carbazol-3-ylmethyl)benzamide
CID 3164038
4-(N,N-diethylsulfamoyl)-N-((2,3,4,9-tetrahydro-1H-carbazol-6-yl)methyl)benzamide
CID 3452092
N-[(2-methyl-1H-indol-5-yl)methyl]-4-piperidin-1-ylsulfonylbenzamide
CID 4417817
N-[(1S)-2-amino-1-methyl-2-oxo-ethyl]-5-bromo-3-(3,5-dimethylphenyl)sulfonyl-1H-indole-2-carboxamide
CID 44591985
N-[(1R)-2-amino-1-methyl-2-oxo-ethyl]-5-bromo-3-(3,5-dimethylphenyl)sulfonyl-1H-indole-2-carboxamide
CID 44592012
N-(2-Amino-2-oxoethyl)-5-bromo-3-[(3,5-dimethylphenyl)sulfonyl]-1H-indole-2-carboxamide
CID 44592288

Frequently Asked Questions

What is the IUPAC name of N-[2-[[2-(4-bromophenyl)-1H-indol-3-yl]sulfanyl]ethyl]-4-(dimethylsulfamoyl)benzamide?
The IUPAC name of N-[2-[[2-(4-bromophenyl)-1H-indol-3-yl]sulfanyl]ethyl]-4-(dimethylsulfamoyl)benzamide (CID 2156576) is N-[2-[[2-(4-bromophenyl)-1H-indol-3-yl]sulfanyl]ethyl]-4-(dimethylsulfamoyl)benzamide.
What is the SMILES notation for N-[2-[[2-(4-bromophenyl)-1H-indol-3-yl]sulfanyl]ethyl]-4-(dimethylsulfamoyl)benzamide?
The canonical SMILES for N-[2-[[2-(4-bromophenyl)-1H-indol-3-yl]sulfanyl]ethyl]-4-(dimethylsulfamoyl)benzamide is CN(C)S(=O)(=O)c1ccc(C(=O)NCCSc2c(-c3ccc(Br)cc3)[nH]c3ccccc23)cc1.
What is the InChIKey of N-[2-[[2-(4-bromophenyl)-1H-indol-3-yl]sulfanyl]ethyl]-4-(dimethylsulfamoyl)benzamide?
The InChIKey is FPVZZKPBZXTANR-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H24BrN3O3S2/c1-29(2)34(31,32)20-13-9-18(10-14-20)25(30)27-15-16-33-24-21-5-3-4-6-22(21)28-23(24)17-7-11-19(26)12-8-17/h3-14,28H,15-16H2,1-2H3,(H,27,30).
What are the key properties of N-[2-[[2-(4-bromophenyl)-1H-indol-3-yl]sulfanyl]ethyl]-4-(dimethylsulfamoyl)benzamide?
N-[2-[[2-(4-bromophenyl)-1H-indol-3-yl]sulfanyl]ethyl]-4-(dimethylsulfamoyl)benzamide has a molecular weight of 558.52 g/mol, XLogP of 5.37, 8 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-[2-[[2-(4-bromophenyl)-1H-indol-3-yl]sulfanyl]ethyl]-4-(dimethylsulfamoyl)benzamide is sourced from PubChem (CID 2156576), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).