3-(3,4-dihydro-1H-isoquinolin-2-ylsulfonyl)-5-methylaniline

C16H18N2O2S — CID 43256206

IUPAC3-(3,4-dihydro-1H-isoquinolin-2-ylsulfonyl)-5-methylaniline
SMILESCc1cc(N)cc(S(=O)(=O)N2CCc3ccccc3C2)c1
InChIInChI=1S/C16H18N2O2S/c1-12-8-15(17)10-16(9-12)21(19,20)18-7-6-13-4-2-3-5-14(13)11-18/h2-5,8-10H,6-7,11,17H2,1H3
InChIKeyVYTGRPAFTXTPEP-UHFFFAOYSA-N
MW302.40 g/mol
LogP2.32
Rot. Bonds2

About 3-(3,4-dihydro-1H-isoquinolin-2-ylsulfonyl)-5-methylaniline

3-(3,4-dihydro-1H-isoquinolin-2-ylsulfonyl)-5-methylaniline (PubChem CID 43256206) 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)-5-methylaniline.

Molecular Properties

Compound Name3-(3,4-dihydro-1H-isoquinolin-2-ylsulfonyl)-5-methylaniline
PubChem CID43256206
Molecular FormulaC16H18N2O2S
Molecular Weight302.40 g/mol
Exact Mass302.11
IUPAC Name3-(3,4-dihydro-1H-isoquinolin-2-ylsulfonyl)-5-methylaniline
SMILESCc1cc(N)cc(S(=O)(=O)N2CCc3ccccc3C2)c1
InChIInChI=1S/C16H18N2O2S/c1-12-8-15(17)10-16(9-12)21(19,20)18-7-6-13-4-2-3-5-14(13)11-18/h2-5,8-10H,6-7,11,17H2,1H3
InChIKeyVYTGRPAFTXTPEP-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

3-(3,4-dihydro-1H-isoquinolin-2-ylsulfonyl)aniline
CID 13098689
3-(3,4-dihydro-1H-isoquinolin-2-ylsulfonyl)-4-methylaniline
CID 28511921
5-(3,4-dihydro-1H-isoquinolin-2-ylsulfonyl)thiophen-3-amine
CID 61300720
2-naphthalen-2-ylsulfonyl-3,4-dihydro-1H-isoquinoline
CID 808079
2-(3,4-dihydro-1H-isoquinolin-2-ylsulfonyl)-3-methylaniline
CID 43452422
3-[4-(4-azatricyclo[9.4.0.03,8]pentadeca-1(15),3(8),4,6,11,13-hexaen-2-ylidene)piperidin-1-yl]sulfonyl-5-methylaniline
CID 149309293
1-(3,5-dimethylphenyl)sulfonyl-2,3-dihydroindol-7-amine
CID 114456013
2-(3-methylphenyl)sulfonyl-3,4-dihydro-1H-isoquinolin-5-amine
CID 61019131
1-[5-(3,4-dihydro-1H-isoquinolin-2-ylsulfonyl)-2,3-dihydroindol-1-yl]ethanone
CID 3238875
2-(4-methylphenyl)sulfonyl-3,4-dihydro-1H-isoquinoline-7-sulfonamide
CID 110294128
5-(3,4-dihydro-1H-isoquinolin-2-ylsulfonyl)-2-methoxybenzoic acid
CID 737522
6-(3,4-dihydro-1H-isoquinolin-2-ylsulfonyl)quinazoline-2,4-diamine
CID 516587

Frequently Asked Questions

What is the IUPAC name of 3-(3,4-dihydro-1H-isoquinolin-2-ylsulfonyl)-5-methylaniline?
The IUPAC name of 3-(3,4-dihydro-1H-isoquinolin-2-ylsulfonyl)-5-methylaniline (CID 43256206) is 3-(3,4-dihydro-1H-isoquinolin-2-ylsulfonyl)-5-methylaniline.
What is the SMILES notation for 3-(3,4-dihydro-1H-isoquinolin-2-ylsulfonyl)-5-methylaniline?
The canonical SMILES for 3-(3,4-dihydro-1H-isoquinolin-2-ylsulfonyl)-5-methylaniline is Cc1cc(N)cc(S(=O)(=O)N2CCc3ccccc3C2)c1.
What is the InChIKey of 3-(3,4-dihydro-1H-isoquinolin-2-ylsulfonyl)-5-methylaniline?
The InChIKey is VYTGRPAFTXTPEP-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H18N2O2S/c1-12-8-15(17)10-16(9-12)21(19,20)18-7-6-13-4-2-3-5-14(13)11-18/h2-5,8-10H,6-7,11,17H2,1H3.
What are the key properties of 3-(3,4-dihydro-1H-isoquinolin-2-ylsulfonyl)-5-methylaniline?
3-(3,4-dihydro-1H-isoquinolin-2-ylsulfonyl)-5-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)-5-methylaniline is sourced from PubChem (CID 43256206), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).