4-bromo-2-(1,3-dihydroisoindol-2-ylsulfonyl)aniline

C14H13BrN2O2S — CID 62205542

IUPAC4-bromo-2-(1,3-dihydroisoindol-2-ylsulfonyl)aniline
SMILESNc1ccc(Br)cc1S(=O)(=O)N1Cc2ccccc2C1
InChIInChI=1S/C14H13BrN2O2S/c15-12-5-6-13(16)14(7-12)20(18,19)17-8-10-3-1-2-4-11(10)9-17/h1-7H,8-9,16H2
InChIKeyRFCKJRSWZFHIFC-UHFFFAOYSA-N
MW353.24 g/mol
LogP2.74
Rot. Bonds2

About 4-bromo-2-(1,3-dihydroisoindol-2-ylsulfonyl)aniline

4-bromo-2-(1,3-dihydroisoindol-2-ylsulfonyl)aniline (PubChem CID 62205542) has the molecular formula C14H13BrN2O2S and a molecular weight of 353.24 g/mol. Its IUPAC name is 4-bromo-2-(1,3-dihydroisoindol-2-ylsulfonyl)aniline.

Molecular Properties

Compound Name4-bromo-2-(1,3-dihydroisoindol-2-ylsulfonyl)aniline
PubChem CID62205542
Molecular FormulaC14H13BrN2O2S
Molecular Weight353.24 g/mol
Exact Mass351.99
IUPAC Name4-bromo-2-(1,3-dihydroisoindol-2-ylsulfonyl)aniline
SMILESNc1ccc(Br)cc1S(=O)(=O)N1Cc2ccccc2C1
InChIInChI=1S/C14H13BrN2O2S/c15-12-5-6-13(16)14(7-12)20(18,19)17-8-10-3-1-2-4-11(10)9-17/h1-7H,8-9,16H2
InChIKeyRFCKJRSWZFHIFC-UHFFFAOYSA-N
XLogP2.74
TPSA63.40 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500353.24
LogP ≤ 52.74
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

2-(1,3-dihydroisoindol-2-ylsulfonyl)-4-fluoroaniline
CID 62205363
4-(2-amino-5-bromophenyl)sulfonylpiperazin-2-one
CID 54888933
2-bromo-5-(1,3-dihydroisoindol-2-ylsulfonyl)-4-fluoroaniline
CID 116530273
4-bromo-2-(3,5-dimethylpiperidin-1-yl)sulfonylaniline
CID 54888558
2-(3,4,4a,5,6,7,8,8a-octahydro-1H-isoquinolin-2-ylsulfonyl)-4-bromoaniline
CID 60986322
(3S)-1-(2-amino-5-bromophenyl)sulfonylpyrrolidin-3-ol
CID 107212123
1-(2-amino-5-bromophenyl)sulfonyl-N,N-dimethylpiperidin-4-amine
CID 60986320
2-(3,4,4a,5,6,7,8,8a-octahydro-2H-quinolin-1-ylsulfonyl)-4-bromoaniline
CID 60986335
4-bromo-2-[4-(cyclopropylmethyl)piperazin-1-yl]sulfonylaniline
CID 61114909
4-bromo-2-(6,8-dihydro-5H-imidazo[1,2-a]pyrazin-7-ylsulfonyl)aniline
CID 63014797
4-(1,3-dihydroisoindol-2-ylsulfonyl)-3-methylaniline
CID 62204285
4-bromo-2-(4-ethoxypiperidin-1-yl)sulfonylaniline
CID 61220131

Frequently Asked Questions

What is the IUPAC name of 4-bromo-2-(1,3-dihydroisoindol-2-ylsulfonyl)aniline?
The IUPAC name of 4-bromo-2-(1,3-dihydroisoindol-2-ylsulfonyl)aniline (CID 62205542) is 4-bromo-2-(1,3-dihydroisoindol-2-ylsulfonyl)aniline.
What is the SMILES notation for 4-bromo-2-(1,3-dihydroisoindol-2-ylsulfonyl)aniline?
The canonical SMILES for 4-bromo-2-(1,3-dihydroisoindol-2-ylsulfonyl)aniline is Nc1ccc(Br)cc1S(=O)(=O)N1Cc2ccccc2C1.
What is the InChIKey of 4-bromo-2-(1,3-dihydroisoindol-2-ylsulfonyl)aniline?
The InChIKey is RFCKJRSWZFHIFC-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H13BrN2O2S/c15-12-5-6-13(16)14(7-12)20(18,19)17-8-10-3-1-2-4-11(10)9-17/h1-7H,8-9,16H2.
What are the key properties of 4-bromo-2-(1,3-dihydroisoindol-2-ylsulfonyl)aniline?
4-bromo-2-(1,3-dihydroisoindol-2-ylsulfonyl)aniline has a molecular weight of 353.24 g/mol, XLogP of 2.74, 2 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-bromo-2-(1,3-dihydroisoindol-2-ylsulfonyl)aniline is sourced from PubChem (CID 62205542), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).