3-(3,4-dihydro-2H-quinolin-1-ylsulfonyl)-N-[2-(4-methoxyanilino)-2-oxoethyl]-N-methylbenzamide

C26H27N3O5S — CID 24982847

IUPAC3-(3,4-dihydro-2H-quinolin-1-ylsulfonyl)-N-[2-(4-methoxyanilino)-2-oxoethyl]-N-methylbenzamide
SMILESCOc1ccc(NC(=O)CN(C)C(=O)c2cccc(S(=O)(=O)N3CCCc4ccccc43)c2)cc1
InChIInChI=1S/C26H27N3O5S/c1-28(18-25(30)27-21-12-14-22(34-2)15-13-21)26(31)20-8-5-10-23(17-20)35(32,33)29-16-6-9-19-7-3-4-11-24(19)29/h3-5,7-8,10-15,17H,6,9,16,18H2,1-2H3,(H,27,30)
InChIKeyHPLVBHGVQMOBDQ-UHFFFAOYSA-N
MW493.59 g/mol
LogP3.55
Rot. Bonds7

About 3-(3,4-dihydro-2H-quinolin-1-ylsulfonyl)-N-[2-(4-methoxyanilino)-2-oxoethyl]-N-methylbenzamide

3-(3,4-dihydro-2H-quinolin-1-ylsulfonyl)-N-[2-(4-methoxyanilino)-2-oxoethyl]-N-methylbenzamide (PubChem CID 24982847) has the molecular formula C26H27N3O5S and a molecular weight of 493.59 g/mol. Its IUPAC name is 3-(3,4-dihydro-2H-quinolin-1-ylsulfonyl)-N-[2-(4-methoxyanilino)-2-oxoethyl]-N-methylbenzamide.

Molecular Properties

Compound Name3-(3,4-dihydro-2H-quinolin-1-ylsulfonyl)-N-[2-(4-methoxyanilino)-2-oxoethyl]-N-methylbenzamide
PubChem CID24982847
Molecular FormulaC26H27N3O5S
Molecular Weight493.59 g/mol
Exact Mass493.17
IUPAC Name3-(3,4-dihydro-2H-quinolin-1-ylsulfonyl)-N-[2-(4-methoxyanilino)-2-oxoethyl]-N-methylbenzamide
SMILESCOc1ccc(NC(=O)CN(C)C(=O)c2cccc(S(=O)(=O)N3CCCc4ccccc43)c2)cc1
InChIInChI=1S/C26H27N3O5S/c1-28(18-25(30)27-21-12-14-22(34-2)15-13-21)26(31)20-8-5-10-23(17-20)35(32,33)29-16-6-9-19-7-3-4-11-24(19)29/h3-5,7-8,10-15,17H,6,9,16,18H2,1-2H3,(H,27,30)
InChIKeyHPLVBHGVQMOBDQ-UHFFFAOYSA-N
XLogP3.55
TPSA96.02 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms35
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500493.59
LogP ≤ 53.55
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 3-(3,4-dihydro-2H-quinolin-1-ylsulfonyl)-N-[2-(4-methoxyanilino)-2-oxoethyl]-N-methylbenzamide?
The IUPAC name of 3-(3,4-dihydro-2H-quinolin-1-ylsulfonyl)-N-[2-(4-methoxyanilino)-2-oxoethyl]-N-methylbenzamide (CID 24982847) is 3-(3,4-dihydro-2H-quinolin-1-ylsulfonyl)-N-[2-(4-methoxyanilino)-2-oxoethyl]-N-methylbenzamide.
What is the SMILES notation for 3-(3,4-dihydro-2H-quinolin-1-ylsulfonyl)-N-[2-(4-methoxyanilino)-2-oxoethyl]-N-methylbenzamide?
The canonical SMILES for 3-(3,4-dihydro-2H-quinolin-1-ylsulfonyl)-N-[2-(4-methoxyanilino)-2-oxoethyl]-N-methylbenzamide is COc1ccc(NC(=O)CN(C)C(=O)c2cccc(S(=O)(=O)N3CCCc4ccccc43)c2)cc1.
What is the InChIKey of 3-(3,4-dihydro-2H-quinolin-1-ylsulfonyl)-N-[2-(4-methoxyanilino)-2-oxoethyl]-N-methylbenzamide?
The InChIKey is HPLVBHGVQMOBDQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H27N3O5S/c1-28(18-25(30)27-21-12-14-22(34-2)15-13-21)26(31)20-8-5-10-23(17-20)35(32,33)29-16-6-9-19-7-3-4-11-24(19)29/h3-5,7-8,10-15,17H,6,9,16,18H2,1-2H3,(H,27,30).
What are the key properties of 3-(3,4-dihydro-2H-quinolin-1-ylsulfonyl)-N-[2-(4-methoxyanilino)-2-oxoethyl]-N-methylbenzamide?
3-(3,4-dihydro-2H-quinolin-1-ylsulfonyl)-N-[2-(4-methoxyanilino)-2-oxoethyl]-N-methylbenzamide has a molecular weight of 493.59 g/mol, XLogP of 3.55, 7 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-(4-methoxyanilino)-2-oxoethyl]-N-methylbenzamide is sourced from PubChem (CID 24982847), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).