3-(3,4-dihydro-1H-isoquinolin-2-ylsulfonyl)-4-methylaniline

C16H18N2O2S — CID 28511921

IUPAC3-(3,4-dihydro-1H-isoquinolin-2-ylsulfonyl)-4-methylaniline
SMILESCc1ccc(N)cc1S(=O)(=O)N1CCc2ccccc2C1
InChIInChI=1S/C16H18N2O2S/c1-12-6-7-15(17)10-16(12)21(19,20)18-9-8-13-4-2-3-5-14(13)11-18/h2-7,10H,8-9,11,17H2,1H3
InChIKeyKVIRCCZLPQHOJJ-UHFFFAOYSA-N
MW302.40 g/mol
LogP2.32
Rot. Bonds2

About 3-(3,4-dihydro-1H-isoquinolin-2-ylsulfonyl)-4-methylaniline

3-(3,4-dihydro-1H-isoquinolin-2-ylsulfonyl)-4-methylaniline (PubChem CID 28511921) has the molecular formula C16H18N2O2S and a molecular weight of 302.40 g/mol. Its IUPAC name is 3-(3,4-dihydro-1H-isoquinolin-2-ylsulfonyl)-4-methylaniline.

Molecular Properties

Compound Name3-(3,4-dihydro-1H-isoquinolin-2-ylsulfonyl)-4-methylaniline
PubChem CID28511921
Molecular FormulaC16H18N2O2S
Molecular Weight302.40 g/mol
Exact Mass302.11
IUPAC Name3-(3,4-dihydro-1H-isoquinolin-2-ylsulfonyl)-4-methylaniline
SMILESCc1ccc(N)cc1S(=O)(=O)N1CCc2ccccc2C1
InChIInChI=1S/C16H18N2O2S/c1-12-6-7-15(17)10-16(12)21(19,20)18-9-8-13-4-2-3-5-14(13)11-18/h2-7,10H,8-9,11,17H2,1H3
InChIKeyKVIRCCZLPQHOJJ-UHFFFAOYSA-N
XLogP2.32
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 ≤ 52.32
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-(2,3,4-trimethylphenyl)sulfonyl-3,4-dihydro-1H-isoquinoline
CID 898460
4-(1,3-dihydroisoindol-2-ylsulfonyl)-3-methylaniline
CID 62204285
3-(3,4-dihydro-1H-isoquinolin-2-ylsulfonyl)-5-methylaniline
CID 43256206
3-(3,4-dihydro-1H-isoquinolin-2-ylsulfonyl)aniline
CID 13098689
2-(3,4-dihydro-1H-isoquinolin-2-ylsulfonyl)-3-methylaniline
CID 43452422
5-(3,4-dihydro-1H-isoquinolin-2-ylsulfonyl)thiophen-3-amine
CID 61300720
3-(3,4-dihydro-1H-isoquinolin-2-ylsulfonyl)-6-methylchromen-2-one
CID 20931245
6-(5-bromo-2-methylphenyl)sulfonyl-7,8-dihydro-5H-1,6-naphthyridine
CID 61215839
2-(5-bromo-4-methylthiophen-2-yl)sulfonyl-3,4-dihydro-1H-isoquinoline
CID 79926732
2-(2-methoxy-4-methyl-5-propan-2-ylphenyl)sulfonyl-3,4-dihydro-1H-isoquinoline
CID 2059852
2-methylsulfonyl-3,4-dihydro-1H-isoquinolin-7-amine
CID 28707249
3-(3,3-difluoropyrrolidin-1-yl)sulfonyl-4-methylaniline
CID 138986657

Frequently Asked Questions

What is the IUPAC name of 3-(3,4-dihydro-1H-isoquinolin-2-ylsulfonyl)-4-methylaniline?
The IUPAC name of 3-(3,4-dihydro-1H-isoquinolin-2-ylsulfonyl)-4-methylaniline (CID 28511921) is 3-(3,4-dihydro-1H-isoquinolin-2-ylsulfonyl)-4-methylaniline.
What is the SMILES notation for 3-(3,4-dihydro-1H-isoquinolin-2-ylsulfonyl)-4-methylaniline?
The canonical SMILES for 3-(3,4-dihydro-1H-isoquinolin-2-ylsulfonyl)-4-methylaniline is Cc1ccc(N)cc1S(=O)(=O)N1CCc2ccccc2C1.
What is the InChIKey of 3-(3,4-dihydro-1H-isoquinolin-2-ylsulfonyl)-4-methylaniline?
The InChIKey is KVIRCCZLPQHOJJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H18N2O2S/c1-12-6-7-15(17)10-16(12)21(19,20)18-9-8-13-4-2-3-5-14(13)11-18/h2-7,10H,8-9,11,17H2,1H3.
What are the key properties of 3-(3,4-dihydro-1H-isoquinolin-2-ylsulfonyl)-4-methylaniline?
3-(3,4-dihydro-1H-isoquinolin-2-ylsulfonyl)-4-methylaniline has a molecular weight of 302.40 g/mol, XLogP of 2.32, 2 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(3,4-dihydro-1H-isoquinolin-2-ylsulfonyl)-4-methylaniline is sourced from PubChem (CID 28511921), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).