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

C21H19BrN2O3S2 — CID 53102743

IUPACN-[(1-benzoyl-2-methyl-2,3-dihydroindol-6-yl)methyl]-5-bromothiophene-2-sulfonamide
SMILESCC1Cc2ccc(CNS(=O)(=O)c3ccc(Br)s3)cc2N1C(=O)c1ccccc1
InChIInChI=1S/C21H19BrN2O3S2/c1-14-11-17-8-7-15(13-23-29(26,27)20-10-9-19(22)28-20)12-18(17)24(14)21(25)16-5-3-2-4-6-16/h2-10,12,14,23H,11,13H2,1H3
InChIKeyFJAOUOXRXIUWOW-UHFFFAOYSA-N
MW491.43 g/mol
LogP4.58
Rot. Bonds5

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

N-[(1-benzoyl-2-methyl-2,3-dihydroindol-6-yl)methyl]-5-bromothiophene-2-sulfonamide (PubChem CID 53102743) has the molecular formula C21H19BrN2O3S2 and a molecular weight of 491.43 g/mol. Its IUPAC name is N-[(1-benzoyl-2-methyl-2,3-dihydroindol-6-yl)methyl]-5-bromothiophene-2-sulfonamide.

Molecular Properties

Compound NameN-[(1-benzoyl-2-methyl-2,3-dihydroindol-6-yl)methyl]-5-bromothiophene-2-sulfonamide
PubChem CID53102743
Molecular FormulaC21H19BrN2O3S2
Molecular Weight491.43 g/mol
Exact Mass490.00
IUPAC NameN-[(1-benzoyl-2-methyl-2,3-dihydroindol-6-yl)methyl]-5-bromothiophene-2-sulfonamide
SMILESCC1Cc2ccc(CNS(=O)(=O)c3ccc(Br)s3)cc2N1C(=O)c1ccccc1
InChIInChI=1S/C21H19BrN2O3S2/c1-14-11-17-8-7-15(13-23-29(26,27)20-10-9-19(22)28-20)12-18(17)24(14)21(25)16-5-3-2-4-6-16/h2-10,12,14,23H,11,13H2,1H3
InChIKeyFJAOUOXRXIUWOW-UHFFFAOYSA-N
XLogP4.58
TPSA66.48 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500491.43
LogP ≤ 54.58
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

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
N-[[(2R)-1-benzoyl-2-methyl-2,3-dihydroindol-6-yl]methyl]-2,4-dimethylbenzenesulfonamide
CID 95082998
N-[[(2S)-1-benzoyl-2-methyl-2,3-dihydroindol-6-yl]methyl]-2,5-dimethoxybenzenesulfonamide
CID 95082978
1-[(1-benzoyl-2-methyl-2,3-dihydroindol-6-yl)methyl]-3-methylurea
CID 53099625
N-[[(2S)-1-benzoyl-2-methyl-2,3-dihydroindol-6-yl]methyl]-2-phenylacetamide
CID 95081623
[6-(aminomethyl)-2-methyl-2,3-dihydroindol-1-yl]-phenylmethanone
CID 50742595
2-fluoro-N-[[1-(4-methoxybenzoyl)-2-methyl-2,3-dihydroindol-6-yl]methyl]benzenesulfonamide
CID 53102713
1-[(1-benzoyl-2-methyl-2,3-dihydroindol-6-yl)methyl]-3-(3,5-dimethylphenyl)urea
CID 53099569
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

Frequently Asked Questions

What is the IUPAC name of N-[(1-benzoyl-2-methyl-2,3-dihydroindol-6-yl)methyl]-5-bromothiophene-2-sulfonamide?
The IUPAC name of N-[(1-benzoyl-2-methyl-2,3-dihydroindol-6-yl)methyl]-5-bromothiophene-2-sulfonamide (CID 53102743) is N-[(1-benzoyl-2-methyl-2,3-dihydroindol-6-yl)methyl]-5-bromothiophene-2-sulfonamide.
What is the SMILES notation for N-[(1-benzoyl-2-methyl-2,3-dihydroindol-6-yl)methyl]-5-bromothiophene-2-sulfonamide?
The canonical SMILES for N-[(1-benzoyl-2-methyl-2,3-dihydroindol-6-yl)methyl]-5-bromothiophene-2-sulfonamide is CC1Cc2ccc(CNS(=O)(=O)c3ccc(Br)s3)cc2N1C(=O)c1ccccc1.
What is the InChIKey of N-[(1-benzoyl-2-methyl-2,3-dihydroindol-6-yl)methyl]-5-bromothiophene-2-sulfonamide?
The InChIKey is FJAOUOXRXIUWOW-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H19BrN2O3S2/c1-14-11-17-8-7-15(13-23-29(26,27)20-10-9-19(22)28-20)12-18(17)24(14)21(25)16-5-3-2-4-6-16/h2-10,12,14,23H,11,13H2,1H3.
What are the key properties of N-[(1-benzoyl-2-methyl-2,3-dihydroindol-6-yl)methyl]-5-bromothiophene-2-sulfonamide?
N-[(1-benzoyl-2-methyl-2,3-dihydroindol-6-yl)methyl]-5-bromothiophene-2-sulfonamide has a molecular weight of 491.43 g/mol, XLogP of 4.58, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(1-benzoyl-2-methyl-2,3-dihydroindol-6-yl)methyl]-5-bromothiophene-2-sulfonamide is sourced from PubChem (CID 53102743), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).