3-(1,3-dihydroisoindol-2-ylsulfonyl)-2,4-dimethylaniline

C16H18N2O2S — CID 62204818

IUPAC3-(1,3-dihydroisoindol-2-ylsulfonyl)-2,4-dimethylaniline
SMILESCc1ccc(N)c(C)c1S(=O)(=O)N1Cc2ccccc2C1
InChIInChI=1S/C16H18N2O2S/c1-11-7-8-15(17)12(2)16(11)21(19,20)18-9-13-5-3-4-6-14(13)10-18/h3-8H,9-10,17H2,1-2H3
InChIKeyNYJSHHDTBQSXHN-UHFFFAOYSA-N
MW302.40 g/mol
LogP2.59
Rot. Bonds2

About 3-(1,3-dihydroisoindol-2-ylsulfonyl)-2,4-dimethylaniline

3-(1,3-dihydroisoindol-2-ylsulfonyl)-2,4-dimethylaniline (PubChem CID 62204818) has the molecular formula C16H18N2O2S and a molecular weight of 302.40 g/mol. Its IUPAC name is 3-(1,3-dihydroisoindol-2-ylsulfonyl)-2,4-dimethylaniline.

Molecular Properties

Compound Name3-(1,3-dihydroisoindol-2-ylsulfonyl)-2,4-dimethylaniline
PubChem CID62204818
Molecular FormulaC16H18N2O2S
Molecular Weight302.40 g/mol
Exact Mass302.11
IUPAC Name3-(1,3-dihydroisoindol-2-ylsulfonyl)-2,4-dimethylaniline
SMILESCc1ccc(N)c(C)c1S(=O)(=O)N1Cc2ccccc2C1
InChIInChI=1S/C16H18N2O2S/c1-11-7-8-15(17)12(2)16(11)21(19,20)18-9-13-5-3-4-6-14(13)10-18/h3-8H,9-10,17H2,1-2H3
InChIKeyNYJSHHDTBQSXHN-UHFFFAOYSA-N
XLogP2.59
TPSA63.40 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500302.40
LogP ≤ 52.59
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 3-(1,3-dihydroisoindol-2-ylsulfonyl)-2,4-dimethylaniline?
The IUPAC name of 3-(1,3-dihydroisoindol-2-ylsulfonyl)-2,4-dimethylaniline (CID 62204818) is 3-(1,3-dihydroisoindol-2-ylsulfonyl)-2,4-dimethylaniline.
What is the SMILES notation for 3-(1,3-dihydroisoindol-2-ylsulfonyl)-2,4-dimethylaniline?
The canonical SMILES for 3-(1,3-dihydroisoindol-2-ylsulfonyl)-2,4-dimethylaniline is Cc1ccc(N)c(C)c1S(=O)(=O)N1Cc2ccccc2C1.
What is the InChIKey of 3-(1,3-dihydroisoindol-2-ylsulfonyl)-2,4-dimethylaniline?
The InChIKey is NYJSHHDTBQSXHN-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H18N2O2S/c1-11-7-8-15(17)12(2)16(11)21(19,20)18-9-13-5-3-4-6-14(13)10-18/h3-8H,9-10,17H2,1-2H3.
What are the key properties of 3-(1,3-dihydroisoindol-2-ylsulfonyl)-2,4-dimethylaniline?
3-(1,3-dihydroisoindol-2-ylsulfonyl)-2,4-dimethylaniline has a molecular weight of 302.40 g/mol, XLogP of 2.59, 2 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(1,3-dihydroisoindol-2-ylsulfonyl)-2,4-dimethylaniline is sourced from PubChem (CID 62204818), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).