N-[[(2S)-1-benzoyl-2-methyl-2,3-dihydroindol-6-yl]methyl]-2,5-dimethoxybenzenesulfonamide

C25H26N2O5S — CID 95082978

IUPACN-[[(2S)-1-benzoyl-2-methyl-2,3-dihydroindol-6-yl]methyl]-2,5-dimethoxybenzenesulfonamide
SMILESCOc1ccc(OC)c(S(=O)(=O)NCc2ccc3c(c2)N(C(=O)c2ccccc2)[C@@H](C)C3)c1
InChIInChI=1S/C25H26N2O5S/c1-17-13-20-10-9-18(14-22(20)27(17)25(28)19-7-5-4-6-8-19)16-26-33(29,30)24-15-21(31-2)11-12-23(24)32-3/h4-12,14-15,17,26H,13,16H2,1-3H3/t17-/m0/s1
InChIKeyVQCHAXLNDDENSI-KRWDZBQOSA-N
MW466.56 g/mol
LogP3.77
Rot. Bonds7

About N-[[(2S)-1-benzoyl-2-methyl-2,3-dihydroindol-6-yl]methyl]-2,5-dimethoxybenzenesulfonamide

N-[[(2S)-1-benzoyl-2-methyl-2,3-dihydroindol-6-yl]methyl]-2,5-dimethoxybenzenesulfonamide (PubChem CID 95082978) has the molecular formula C25H26N2O5S and a molecular weight of 466.56 g/mol. Its IUPAC name is N-[[(2S)-1-benzoyl-2-methyl-2,3-dihydroindol-6-yl]methyl]-2,5-dimethoxybenzenesulfonamide.

Molecular Properties

Compound NameN-[[(2S)-1-benzoyl-2-methyl-2,3-dihydroindol-6-yl]methyl]-2,5-dimethoxybenzenesulfonamide
PubChem CID95082978
Molecular FormulaC25H26N2O5S
Molecular Weight466.56 g/mol
Exact Mass466.16
IUPAC NameN-[[(2S)-1-benzoyl-2-methyl-2,3-dihydroindol-6-yl]methyl]-2,5-dimethoxybenzenesulfonamide
SMILESCOc1ccc(OC)c(S(=O)(=O)NCc2ccc3c(c2)N(C(=O)c2ccccc2)[C@@H](C)C3)c1
InChIInChI=1S/C25H26N2O5S/c1-17-13-20-10-9-18(14-22(20)27(17)25(28)19-7-5-4-6-8-19)16-26-33(29,30)24-15-21(31-2)11-12-23(24)32-3/h4-12,14-15,17,26H,13,16H2,1-3H3/t17-/m0/s1
InChIKeyVQCHAXLNDDENSI-KRWDZBQOSA-N
XLogP3.77
TPSA84.94 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500466.56
LogP ≤ 53.77
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

2-fluoro-N-[[1-(4-methoxybenzoyl)-2-methyl-2,3-dihydroindol-6-yl]methyl]benzenesulfonamide
CID 53102713
N-[[(2R)-1-(4-methoxybenzoyl)-2-methyl-2,3-dihydroindol-6-yl]methyl]-2,4-dimethylbenzenesulfonamide
CID 95082891
1-[[(2S)-1-benzoyl-2-methyl-2,3-dihydroindol-6-yl]methyl]-3-(2,5-dimethoxyphenyl)urea
CID 95081799
N-[[(2R)-1-benzoyl-2-methyl-2,3-dihydroindol-6-yl]methyl]-2,4-dimethylbenzenesulfonamide
CID 95082998
N-[[1-(4-methoxybenzoyl)-2-methyl-2,3-dihydroindol-6-yl]methyl]-3,4-dimethylbenzenesulfonamide
CID 53102706
3-fluoro-N-[[(2S)-1-(4-methoxybenzoyl)-2-methyl-2,3-dihydroindol-6-yl]methyl]benzenesulfonamide
CID 95082904
N-[[(2S)-1-(4-methoxybenzoyl)-2-methyl-2,3-dihydroindol-6-yl]methyl]-3-methylbenzenesulfonamide
CID 95082926
N-[[(2S)-1-benzoyl-2-methyl-2,3-dihydroindol-6-yl]methyl]-2-(4-methoxyphenyl)acetamide
CID 95081567
4-chloro-N-[[1-(4-methoxybenzoyl)-2-methyl-2,3-dihydroindol-6-yl]methyl]benzenesulfonamide
CID 53102694
N-[[1-(4-methoxybenzoyl)-2-methyl-2,3-dihydroindol-6-yl]methyl]propane-1-sulfonamide
CID 53102687
N-[4-[[(2R)-1-benzoyl-2-methyl-2,3-dihydroindol-6-yl]methylsulfamoyl]phenyl]acetamide
CID 95082961
N-[[(2R)-1-benzoyl-2-methyl-2,3-dihydroindol-6-yl]methyl]-4-propan-2-ylbenzenesulfonamide
CID 95083006

Frequently Asked Questions

What is the IUPAC name of N-[[(2S)-1-benzoyl-2-methyl-2,3-dihydroindol-6-yl]methyl]-2,5-dimethoxybenzenesulfonamide?
The IUPAC name of N-[[(2S)-1-benzoyl-2-methyl-2,3-dihydroindol-6-yl]methyl]-2,5-dimethoxybenzenesulfonamide (CID 95082978) is N-[[(2S)-1-benzoyl-2-methyl-2,3-dihydroindol-6-yl]methyl]-2,5-dimethoxybenzenesulfonamide.
What is the SMILES notation for N-[[(2S)-1-benzoyl-2-methyl-2,3-dihydroindol-6-yl]methyl]-2,5-dimethoxybenzenesulfonamide?
The canonical SMILES for N-[[(2S)-1-benzoyl-2-methyl-2,3-dihydroindol-6-yl]methyl]-2,5-dimethoxybenzenesulfonamide is COc1ccc(OC)c(S(=O)(=O)NCc2ccc3c(c2)N(C(=O)c2ccccc2)[C@@H](C)C3)c1.
What is the InChIKey of N-[[(2S)-1-benzoyl-2-methyl-2,3-dihydroindol-6-yl]methyl]-2,5-dimethoxybenzenesulfonamide?
The InChIKey is VQCHAXLNDDENSI-KRWDZBQOSA-N. The full InChI is InChI=1S/C25H26N2O5S/c1-17-13-20-10-9-18(14-22(20)27(17)25(28)19-7-5-4-6-8-19)16-26-33(29,30)24-15-21(31-2)11-12-23(24)32-3/h4-12,14-15,17,26H,13,16H2,1-3H3/t17-/m0/s1.
What are the key properties of N-[[(2S)-1-benzoyl-2-methyl-2,3-dihydroindol-6-yl]methyl]-2,5-dimethoxybenzenesulfonamide?
N-[[(2S)-1-benzoyl-2-methyl-2,3-dihydroindol-6-yl]methyl]-2,5-dimethoxybenzenesulfonamide has a molecular weight of 466.56 g/mol, XLogP of 3.77, 7 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[[(2S)-1-benzoyl-2-methyl-2,3-dihydroindol-6-yl]methyl]-2,5-dimethoxybenzenesulfonamide is sourced from PubChem (CID 95082978), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).