N-[(3,4-dichlorophenyl)methyl]-5-(2,3-dihydroindol-1-ylsulfonyl)-2-(4-fluorophenyl)sulfanylbenzamide

C28H21Cl2FN2O3S2 — CID 23741161

IUPACN-[(3,4-dichlorophenyl)methyl]-5-(2,3-dihydroindol-1-ylsulfonyl)-2-(4-fluorophenyl)sulfanylbenzamide
SMILESO=C(NCc1ccc(Cl)c(Cl)c1)c1cc(S(=O)(=O)N2CCc3ccccc32)ccc1Sc1ccc(F)cc1
InChIInChI=1S/C28H21Cl2FN2O3S2/c29-24-11-5-18(15-25(24)30)17-32-28(34)23-16-22(10-12-27(23)37-21-8-6-20(31)7-9-21)38(35,36)33-14-13-19-3-1-2-4-26(19)33/h1-12,15-16H,13-14,17H2,(H,32,34)
InChIKeyIRYBIEBVZJUTDI-UHFFFAOYSA-N
MW587.53 g/mol
LogP6.97
Rot. Bonds7

About N-[(3,4-dichlorophenyl)methyl]-5-(2,3-dihydroindol-1-ylsulfonyl)-2-(4-fluorophenyl)sulfanylbenzamide

N-[(3,4-dichlorophenyl)methyl]-5-(2,3-dihydroindol-1-ylsulfonyl)-2-(4-fluorophenyl)sulfanylbenzamide (PubChem CID 23741161) has the molecular formula C28H21Cl2FN2O3S2 and a molecular weight of 587.53 g/mol. Its IUPAC name is N-[(3,4-dichlorophenyl)methyl]-5-(2,3-dihydroindol-1-ylsulfonyl)-2-(4-fluorophenyl)sulfanylbenzamide.

Molecular Properties

Compound NameN-[(3,4-dichlorophenyl)methyl]-5-(2,3-dihydroindol-1-ylsulfonyl)-2-(4-fluorophenyl)sulfanylbenzamide
PubChem CID23741161
Molecular FormulaC28H21Cl2FN2O3S2
Molecular Weight587.53 g/mol
Exact Mass586.04
IUPAC NameN-[(3,4-dichlorophenyl)methyl]-5-(2,3-dihydroindol-1-ylsulfonyl)-2-(4-fluorophenyl)sulfanylbenzamide
SMILESO=C(NCc1ccc(Cl)c(Cl)c1)c1cc(S(=O)(=O)N2CCc3ccccc32)ccc1Sc1ccc(F)cc1
InChIInChI=1S/C28H21Cl2FN2O3S2/c29-24-11-5-18(15-25(24)30)17-32-28(34)23-16-22(10-12-27(23)37-21-8-6-20(31)7-9-21)38(35,36)33-14-13-19-3-1-2-4-26(19)33/h1-12,15-16H,13-14,17H2,(H,32,34)
InChIKeyIRYBIEBVZJUTDI-UHFFFAOYSA-N
XLogP6.97
TPSA66.48 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms38
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500587.53
LogP ≤ 56.97
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

N-(3,4-Dichlorophenyl)-3-(2,3-dihydro-1H-indole-1-sulfonyl)-4-fluorobenzamide
CID 3527782
N-(3,4-dichlorophenyl)-5-(2,3-dihydroindol-1-ylsulfonyl)-2-fluorobenzamide
CID 4179169
N-[2-(2-chlorophenyl)ethyl]-5-(2,3-dihydroindol-1-ylsulfonyl)-2-fluorobenzamide
CID 5005125
N-[(2-Chlorophenyl)methyl]-5-(2,3-dihydro-1H-indole-1-sulfonyl)-2-fluorobenzamide
CID 15999729
5-(2,3-dihydroindol-1-ylsulfonyl)-2-(4-fluorophenyl)sulfanyl-N-prop-2-enylbenzamide
CID 24128094
N-Benzyl-5-(2,3-dihydro-1H-indole-1-sulfonyl)-2-[(4-fluorophenyl)sulfanyl]benzamide
CID 4141829
N-[2-(4-Chlorophenyl)ethyl]-5-(2,3-dihydro-1H-indole-1-sulfonyl)-2-[(4-fluorophenyl)sulfanyl]benzamide
CID 4141830
5-(2,3-Dihydro-1H-indole-1-sulfonyl)-2-[(4-fluorophenyl)sulfanyl]-N-[(4-methylphenyl)methyl]benzamide
CID 4141831
2-(3,4-Dichlorophenyl)-1-[5-(2,3-dihydroindol-1-ylsulfonyl)-2-fluorophenyl]ethanone
CID 4457616
N-[2-(Cyclohex-1-EN-1-YL)ethyl]-5-(2,3-dihydro-1H-indole-1-sulfonyl)-2-[(4-fluorophenyl)sulfanyl]benzamide
CID 5223383
5-(2,3-Dihydro-1H-indole-1-sulfonyl)-2-[(4-fluorophenyl)sulfanyl]-N-(2-phenylethyl)benzamide
CID 5223384
5-(2,3-dihydroindol-1-ylsulfonyl)-N-(2,3-dimethylcyclohexyl)-2-(4-fluorophenyl)sulfanylbenzamide
CID 20967238

Frequently Asked Questions

What is the IUPAC name of N-[(3,4-dichlorophenyl)methyl]-5-(2,3-dihydroindol-1-ylsulfonyl)-2-(4-fluorophenyl)sulfanylbenzamide?
The IUPAC name of N-[(3,4-dichlorophenyl)methyl]-5-(2,3-dihydroindol-1-ylsulfonyl)-2-(4-fluorophenyl)sulfanylbenzamide (CID 23741161) is N-[(3,4-dichlorophenyl)methyl]-5-(2,3-dihydroindol-1-ylsulfonyl)-2-(4-fluorophenyl)sulfanylbenzamide.
What is the SMILES notation for N-[(3,4-dichlorophenyl)methyl]-5-(2,3-dihydroindol-1-ylsulfonyl)-2-(4-fluorophenyl)sulfanylbenzamide?
The canonical SMILES for N-[(3,4-dichlorophenyl)methyl]-5-(2,3-dihydroindol-1-ylsulfonyl)-2-(4-fluorophenyl)sulfanylbenzamide is O=C(NCc1ccc(Cl)c(Cl)c1)c1cc(S(=O)(=O)N2CCc3ccccc32)ccc1Sc1ccc(F)cc1.
What is the InChIKey of N-[(3,4-dichlorophenyl)methyl]-5-(2,3-dihydroindol-1-ylsulfonyl)-2-(4-fluorophenyl)sulfanylbenzamide?
The InChIKey is IRYBIEBVZJUTDI-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H21Cl2FN2O3S2/c29-24-11-5-18(15-25(24)30)17-32-28(34)23-16-22(10-12-27(23)37-21-8-6-20(31)7-9-21)38(35,36)33-14-13-19-3-1-2-4-26(19)33/h1-12,15-16H,13-14,17H2,(H,32,34).
What are the key properties of N-[(3,4-dichlorophenyl)methyl]-5-(2,3-dihydroindol-1-ylsulfonyl)-2-(4-fluorophenyl)sulfanylbenzamide?
N-[(3,4-dichlorophenyl)methyl]-5-(2,3-dihydroindol-1-ylsulfonyl)-2-(4-fluorophenyl)sulfanylbenzamide has a molecular weight of 587.53 g/mol, XLogP of 6.97, 7 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(3,4-dichlorophenyl)methyl]-5-(2,3-dihydroindol-1-ylsulfonyl)-2-(4-fluorophenyl)sulfanylbenzamide is sourced from PubChem (CID 23741161), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).