7-methoxy-1-[(2-methylphenyl)methylsulfonyl]-3,4-dihydro-2H-quinoline

C18H21NO3S — CID 110749898

IUPAC7-methoxy-1-[(2-methylphenyl)methylsulfonyl]-3,4-dihydro-2H-quinoline
SMILESCOc1ccc2c(c1)N(S(=O)(=O)Cc1ccccc1C)CCC2
InChIInChI=1S/C18H21NO3S/c1-14-6-3-4-7-16(14)13-23(20,21)19-11-5-8-15-9-10-17(22-2)12-18(15)19/h3-4,6-7,9-10,12H,5,8,11,13H2,1-2H3
InChIKeySTSHWEOAKQOXDD-UHFFFAOYSA-N
MW331.44 g/mol
LogP3.29
Rot. Bonds4

About 7-methoxy-1-[(2-methylphenyl)methylsulfonyl]-3,4-dihydro-2H-quinoline

7-methoxy-1-[(2-methylphenyl)methylsulfonyl]-3,4-dihydro-2H-quinoline (PubChem CID 110749898) has the molecular formula C18H21NO3S and a molecular weight of 331.44 g/mol. Its IUPAC name is 7-methoxy-1-[(2-methylphenyl)methylsulfonyl]-3,4-dihydro-2H-quinoline.

Molecular Properties

Compound Name7-methoxy-1-[(2-methylphenyl)methylsulfonyl]-3,4-dihydro-2H-quinoline
PubChem CID110749898
Molecular FormulaC18H21NO3S
Molecular Weight331.44 g/mol
Exact Mass331.12
IUPAC Name7-methoxy-1-[(2-methylphenyl)methylsulfonyl]-3,4-dihydro-2H-quinoline
SMILESCOc1ccc2c(c1)N(S(=O)(=O)Cc1ccccc1C)CCC2
InChIInChI=1S/C18H21NO3S/c1-14-6-3-4-7-16(14)13-23(20,21)19-11-5-8-15-9-10-17(22-2)12-18(15)19/h3-4,6-7,9-10,12H,5,8,11,13H2,1-2H3
InChIKeySTSHWEOAKQOXDD-UHFFFAOYSA-N
XLogP3.29
TPSA46.61 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500331.44
LogP ≤ 53.29
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Analyze 7-methoxy-1-[(2-methylphenyl)methylsulfonyl]-3,4-dihydro-2H-quinoline with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of 7-methoxy-1-[(2-methylphenyl)methylsulfonyl]-3,4-dihydro-2H-quinoline?
The IUPAC name of 7-methoxy-1-[(2-methylphenyl)methylsulfonyl]-3,4-dihydro-2H-quinoline (CID 110749898) is 7-methoxy-1-[(2-methylphenyl)methylsulfonyl]-3,4-dihydro-2H-quinoline.
What is the SMILES notation for 7-methoxy-1-[(2-methylphenyl)methylsulfonyl]-3,4-dihydro-2H-quinoline?
The canonical SMILES for 7-methoxy-1-[(2-methylphenyl)methylsulfonyl]-3,4-dihydro-2H-quinoline is COc1ccc2c(c1)N(S(=O)(=O)Cc1ccccc1C)CCC2.
What is the InChIKey of 7-methoxy-1-[(2-methylphenyl)methylsulfonyl]-3,4-dihydro-2H-quinoline?
The InChIKey is STSHWEOAKQOXDD-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H21NO3S/c1-14-6-3-4-7-16(14)13-23(20,21)19-11-5-8-15-9-10-17(22-2)12-18(15)19/h3-4,6-7,9-10,12H,5,8,11,13H2,1-2H3.
What are the key properties of 7-methoxy-1-[(2-methylphenyl)methylsulfonyl]-3,4-dihydro-2H-quinoline?
7-methoxy-1-[(2-methylphenyl)methylsulfonyl]-3,4-dihydro-2H-quinoline has a molecular weight of 331.44 g/mol, XLogP of 3.29, 4 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 7-methoxy-1-[(2-methylphenyl)methylsulfonyl]-3,4-dihydro-2H-quinoline is sourced from PubChem (CID 110749898), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).