3-(3,4-dihydro-2H-quinolin-1-ylsulfonyl)-N-[2-(dimethylamino)-2-(4-methoxyphenyl)ethyl]benzamide

C27H31N3O4S — CID 25162854

IUPAC3-(3,4-dihydro-2H-quinolin-1-ylsulfonyl)-N-[2-(dimethylamino)-2-(4-methoxyphenyl)ethyl]benzamide
SMILESCOc1ccc(C(CNC(=O)c2cccc(S(=O)(=O)N3CCCc4ccccc43)c2)N(C)C)cc1
InChIInChI=1S/C27H31N3O4S/c1-29(2)26(21-13-15-23(34-3)16-14-21)19-28-27(31)22-9-6-11-24(18-22)35(32,33)30-17-7-10-20-8-4-5-12-25(20)30/h4-6,8-9,11-16,18,26H,7,10,17,19H2,1-3H3,(H,28,31)
InChIKeyRPDDBCOBMDUWPU-UHFFFAOYSA-N
MW493.63 g/mol
LogP3.87
Rot. Bonds8

About 3-(3,4-dihydro-2H-quinolin-1-ylsulfonyl)-N-[2-(dimethylamino)-2-(4-methoxyphenyl)ethyl]benzamide

3-(3,4-dihydro-2H-quinolin-1-ylsulfonyl)-N-[2-(dimethylamino)-2-(4-methoxyphenyl)ethyl]benzamide (PubChem CID 25162854) has the molecular formula C27H31N3O4S and a molecular weight of 493.63 g/mol. Its IUPAC name is 3-(3,4-dihydro-2H-quinolin-1-ylsulfonyl)-N-[2-(dimethylamino)-2-(4-methoxyphenyl)ethyl]benzamide.

Molecular Properties

Compound Name3-(3,4-dihydro-2H-quinolin-1-ylsulfonyl)-N-[2-(dimethylamino)-2-(4-methoxyphenyl)ethyl]benzamide
PubChem CID25162854
Molecular FormulaC27H31N3O4S
Molecular Weight493.63 g/mol
Exact Mass493.20
IUPAC Name3-(3,4-dihydro-2H-quinolin-1-ylsulfonyl)-N-[2-(dimethylamino)-2-(4-methoxyphenyl)ethyl]benzamide
SMILESCOc1ccc(C(CNC(=O)c2cccc(S(=O)(=O)N3CCCc4ccccc43)c2)N(C)C)cc1
InChIInChI=1S/C27H31N3O4S/c1-29(2)26(21-13-15-23(34-3)16-14-21)19-28-27(31)22-9-6-11-24(18-22)35(32,33)30-17-7-10-20-8-4-5-12-25(20)30/h4-6,8-9,11-16,18,26H,7,10,17,19H2,1-3H3,(H,28,31)
InChIKeyRPDDBCOBMDUWPU-UHFFFAOYSA-N
XLogP3.87
TPSA78.95 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms35
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500493.63
LogP ≤ 53.87
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Analyze 3-(3,4-dihydro-2H-quinolin-1-ylsulfonyl)-N-[2-(dimethylamino)-2-(4-methoxyphenyl)ethyl]benzamide 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 3-(3,4-dihydro-2H-quinolin-1-ylsulfonyl)-N-[2-(dimethylamino)-2-(4-methoxyphenyl)ethyl]benzamide?
The IUPAC name of 3-(3,4-dihydro-2H-quinolin-1-ylsulfonyl)-N-[2-(dimethylamino)-2-(4-methoxyphenyl)ethyl]benzamide (CID 25162854) is 3-(3,4-dihydro-2H-quinolin-1-ylsulfonyl)-N-[2-(dimethylamino)-2-(4-methoxyphenyl)ethyl]benzamide.
What is the SMILES notation for 3-(3,4-dihydro-2H-quinolin-1-ylsulfonyl)-N-[2-(dimethylamino)-2-(4-methoxyphenyl)ethyl]benzamide?
The canonical SMILES for 3-(3,4-dihydro-2H-quinolin-1-ylsulfonyl)-N-[2-(dimethylamino)-2-(4-methoxyphenyl)ethyl]benzamide is COc1ccc(C(CNC(=O)c2cccc(S(=O)(=O)N3CCCc4ccccc43)c2)N(C)C)cc1.
What is the InChIKey of 3-(3,4-dihydro-2H-quinolin-1-ylsulfonyl)-N-[2-(dimethylamino)-2-(4-methoxyphenyl)ethyl]benzamide?
The InChIKey is RPDDBCOBMDUWPU-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H31N3O4S/c1-29(2)26(21-13-15-23(34-3)16-14-21)19-28-27(31)22-9-6-11-24(18-22)35(32,33)30-17-7-10-20-8-4-5-12-25(20)30/h4-6,8-9,11-16,18,26H,7,10,17,19H2,1-3H3,(H,28,31).
What are the key properties of 3-(3,4-dihydro-2H-quinolin-1-ylsulfonyl)-N-[2-(dimethylamino)-2-(4-methoxyphenyl)ethyl]benzamide?
3-(3,4-dihydro-2H-quinolin-1-ylsulfonyl)-N-[2-(dimethylamino)-2-(4-methoxyphenyl)ethyl]benzamide has a molecular weight of 493.63 g/mol, XLogP of 3.87, 8 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(3,4-dihydro-2H-quinolin-1-ylsulfonyl)-N-[2-(dimethylamino)-2-(4-methoxyphenyl)ethyl]benzamide is sourced from PubChem (CID 25162854), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).