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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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).