1-methylsulfonyl-N-[2-(4-pyrrolidin-1-ylsulfonylphenyl)ethyl]-3,4-dihydro-2H-quinoline-6-carboxamide

C23H29N3O5S2 — CID 100801339

IUPAC1-methylsulfonyl-N-[2-(4-pyrrolidin-1-ylsulfonylphenyl)ethyl]-3,4-dihydro-2H-quinoline-6-carboxamide
SMILESCS(=O)(=O)N1CCCc2cc(C(=O)NCCc3ccc(S(=O)(=O)N4CCCC4)cc3)ccc21
InChIInChI=1S/C23H29N3O5S2/c1-32(28,29)26-16-4-5-19-17-20(8-11-22(19)26)23(27)24-13-12-18-6-9-21(10-7-18)33(30,31)25-14-2-3-15-25/h6-11,17H,2-5,12-16H2,1H3,(H,24,27)
InChIKeyZMGPSQPBBYIXKR-UHFFFAOYSA-N
MW491.64 g/mol
LogP2.16
Rot. Bonds7

About 1-methylsulfonyl-N-[2-(4-pyrrolidin-1-ylsulfonylphenyl)ethyl]-3,4-dihydro-2H-quinoline-6-carboxamide

1-methylsulfonyl-N-[2-(4-pyrrolidin-1-ylsulfonylphenyl)ethyl]-3,4-dihydro-2H-quinoline-6-carboxamide (PubChem CID 100801339) has the molecular formula C23H29N3O5S2 and a molecular weight of 491.64 g/mol. Its IUPAC name is 1-methylsulfonyl-N-[2-(4-pyrrolidin-1-ylsulfonylphenyl)ethyl]-3,4-dihydro-2H-quinoline-6-carboxamide.

Molecular Properties

Compound Name1-methylsulfonyl-N-[2-(4-pyrrolidin-1-ylsulfonylphenyl)ethyl]-3,4-dihydro-2H-quinoline-6-carboxamide
PubChem CID100801339
Molecular FormulaC23H29N3O5S2
Molecular Weight491.64 g/mol
Exact Mass491.15
IUPAC Name1-methylsulfonyl-N-[2-(4-pyrrolidin-1-ylsulfonylphenyl)ethyl]-3,4-dihydro-2H-quinoline-6-carboxamide
SMILESCS(=O)(=O)N1CCCc2cc(C(=O)NCCc3ccc(S(=O)(=O)N4CCCC4)cc3)ccc21
InChIInChI=1S/C23H29N3O5S2/c1-32(28,29)26-16-4-5-19-17-20(8-11-22(19)26)23(27)24-13-12-18-6-9-21(10-7-18)33(30,31)25-14-2-3-15-25/h6-11,17H,2-5,12-16H2,1H3,(H,24,27)
InChIKeyZMGPSQPBBYIXKR-UHFFFAOYSA-N
XLogP2.16
TPSA103.86 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500491.64
LogP ≤ 52.16
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

N-[2-(4-aminophenyl)ethyl]-1-methylsulfonyl-2,3-dihydroindole-5-carboxamide
CID 119548178
N-[2-(methylamino)ethyl]-1-methylsulfonyl-3,4-dihydro-2H-quinoline-6-carboxamide
CID 119501128
N-[2-(methylamino)ethyl]-1-methylsulfonyl-3,4-dihydro-2H-quinoline-6-carboxamide;hydrochloride
CID 119501127
N-(2-aminoethyl)-1-methylsulfonyl-3,4-dihydro-2H-quinoline-6-carboxamide;hydrochloride
CID 119382985
N-[2-[4-(azepan-1-ylsulfonyl)phenyl]ethyl]-4-tert-butylbenzamide
CID 108736462
N-[4-(azepan-1-ylsulfonyl)phenyl]-1-methylsulfonyl-2,3-dihydroindole-5-carboxamide
CID 55383141
3,5-dimethoxy-N-[2-(4-pyrrolidin-1-ylsulfonylphenyl)ethyl]benzamide
CID 30125401
1-(benzenesulfonyl)-2-methyl-N-[2-(4-pyrrolidin-1-ylsulfonylphenyl)ethyl]-2,3-dihydroindole-5-carboxamide
CID 133197640
4-methyl-N-[2-(4-piperidin-1-ylsulfonylphenyl)ethyl]benzamide
CID 30125482
N-[2-(2-methoxyphenyl)ethyl]-1-methylsulfonyl-3,4-dihydro-2H-quinoline-6-carboxamide
CID 27757054
N-[(3-fluoro-4-methylphenyl)methyl]-1-methylsulfonyl-3,4-dihydro-2H-quinoline-6-carboxamide
CID 25316758
1-methylsulfonyl-N-[3-[methyl(2,2,2-trifluoroethyl)amino]propyl]-3,4-dihydro-2H-quinoline-6-carboxamide
CID 46476297

Frequently Asked Questions

What is the IUPAC name of 1-methylsulfonyl-N-[2-(4-pyrrolidin-1-ylsulfonylphenyl)ethyl]-3,4-dihydro-2H-quinoline-6-carboxamide?
The IUPAC name of 1-methylsulfonyl-N-[2-(4-pyrrolidin-1-ylsulfonylphenyl)ethyl]-3,4-dihydro-2H-quinoline-6-carboxamide (CID 100801339) is 1-methylsulfonyl-N-[2-(4-pyrrolidin-1-ylsulfonylphenyl)ethyl]-3,4-dihydro-2H-quinoline-6-carboxamide.
What is the SMILES notation for 1-methylsulfonyl-N-[2-(4-pyrrolidin-1-ylsulfonylphenyl)ethyl]-3,4-dihydro-2H-quinoline-6-carboxamide?
The canonical SMILES for 1-methylsulfonyl-N-[2-(4-pyrrolidin-1-ylsulfonylphenyl)ethyl]-3,4-dihydro-2H-quinoline-6-carboxamide is CS(=O)(=O)N1CCCc2cc(C(=O)NCCc3ccc(S(=O)(=O)N4CCCC4)cc3)ccc21.
What is the InChIKey of 1-methylsulfonyl-N-[2-(4-pyrrolidin-1-ylsulfonylphenyl)ethyl]-3,4-dihydro-2H-quinoline-6-carboxamide?
The InChIKey is ZMGPSQPBBYIXKR-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H29N3O5S2/c1-32(28,29)26-16-4-5-19-17-20(8-11-22(19)26)23(27)24-13-12-18-6-9-21(10-7-18)33(30,31)25-14-2-3-15-25/h6-11,17H,2-5,12-16H2,1H3,(H,24,27).
What are the key properties of 1-methylsulfonyl-N-[2-(4-pyrrolidin-1-ylsulfonylphenyl)ethyl]-3,4-dihydro-2H-quinoline-6-carboxamide?
1-methylsulfonyl-N-[2-(4-pyrrolidin-1-ylsulfonylphenyl)ethyl]-3,4-dihydro-2H-quinoline-6-carboxamide has a molecular weight of 491.64 g/mol, XLogP of 2.16, 7 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-methylsulfonyl-N-[2-(4-pyrrolidin-1-ylsulfonylphenyl)ethyl]-3,4-dihydro-2H-quinoline-6-carboxamide is sourced from PubChem (CID 100801339), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).