2-oxo-N-[(E)-3-[(4-phenylphenyl)sulfonimidoyl]prop-2-enyl]-5,6,7,8-tetrahydro-1H-quinoline-3-carboxamide

C25H25N3O3S — CID 170637961

IUPAC2-oxo-N-[(E)-3-[(4-phenylphenyl)sulfonimidoyl]prop-2-enyl]-5,6,7,8-tetrahydro-1H-quinoline-3-carboxamide
SMILES[H]N=S(=O)(/C=C/CNC(=O)c1cc2c([nH]c1=O)CCCC2)c1ccc(-c2ccccc2)cc1
InChIInChI=1S/C25H25N3O3S/c26-32(31,21-13-11-19(12-14-21)18-7-2-1-3-8-18)16-6-15-27-24(29)22-17-20-9-4-5-10-23(20)28-25(22)30/h1-3,6-8,11-14,16-17,26H,4-5,9-10,15H2,(H,27,29)(H,28,30)/b16-6+
InChIKeyAHKGDQSMQYYIJU-OMCISZLKSA-N
MW447.56 g/mol
LogP4.27
Rot. Bonds6

About 2-oxo-N-[(E)-3-[(4-phenylphenyl)sulfonimidoyl]prop-2-enyl]-5,6,7,8-tetrahydro-1H-quinoline-3-carboxamide

2-oxo-N-[(E)-3-[(4-phenylphenyl)sulfonimidoyl]prop-2-enyl]-5,6,7,8-tetrahydro-1H-quinoline-3-carboxamide (PubChem CID 170637961) has the molecular formula C25H25N3O3S and a molecular weight of 447.56 g/mol. Its IUPAC name is 2-oxo-N-[(E)-3-[(4-phenylphenyl)sulfonimidoyl]prop-2-enyl]-5,6,7,8-tetrahydro-1H-quinoline-3-carboxamide.

Molecular Properties

Compound Name2-oxo-N-[(E)-3-[(4-phenylphenyl)sulfonimidoyl]prop-2-enyl]-5,6,7,8-tetrahydro-1H-quinoline-3-carboxamide
PubChem CID170637961
Molecular FormulaC25H25N3O3S
Molecular Weight447.56 g/mol
Exact Mass447.16
IUPAC Name2-oxo-N-[(E)-3-[(4-phenylphenyl)sulfonimidoyl]prop-2-enyl]-5,6,7,8-tetrahydro-1H-quinoline-3-carboxamide
SMILES[H]N=S(=O)(/C=C/CNC(=O)c1cc2c([nH]c1=O)CCCC2)c1ccc(-c2ccccc2)cc1
InChIInChI=1S/C25H25N3O3S/c26-32(31,21-13-11-19(12-14-21)18-7-2-1-3-8-18)16-6-15-27-24(29)22-17-20-9-4-5-10-23(20)28-25(22)30/h1-3,6-8,11-14,16-17,26H,4-5,9-10,15H2,(H,27,29)(H,28,30)/b16-6+
InChIKeyAHKGDQSMQYYIJU-OMCISZLKSA-N
XLogP4.27
TPSA102.88 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500447.56
LogP ≤ 54.27
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 2-oxo-N-[(E)-3-[(4-phenylphenyl)sulfonimidoyl]prop-2-enyl]-5,6,7,8-tetrahydro-1H-quinoline-3-carboxamide?
The IUPAC name of 2-oxo-N-[(E)-3-[(4-phenylphenyl)sulfonimidoyl]prop-2-enyl]-5,6,7,8-tetrahydro-1H-quinoline-3-carboxamide (CID 170637961) is 2-oxo-N-[(E)-3-[(4-phenylphenyl)sulfonimidoyl]prop-2-enyl]-5,6,7,8-tetrahydro-1H-quinoline-3-carboxamide.
What is the SMILES notation for 2-oxo-N-[(E)-3-[(4-phenylphenyl)sulfonimidoyl]prop-2-enyl]-5,6,7,8-tetrahydro-1H-quinoline-3-carboxamide?
The canonical SMILES for 2-oxo-N-[(E)-3-[(4-phenylphenyl)sulfonimidoyl]prop-2-enyl]-5,6,7,8-tetrahydro-1H-quinoline-3-carboxamide is [H]N=S(=O)(/C=C/CNC(=O)c1cc2c([nH]c1=O)CCCC2)c1ccc(-c2ccccc2)cc1.
What is the InChIKey of 2-oxo-N-[(E)-3-[(4-phenylphenyl)sulfonimidoyl]prop-2-enyl]-5,6,7,8-tetrahydro-1H-quinoline-3-carboxamide?
The InChIKey is AHKGDQSMQYYIJU-OMCISZLKSA-N. The full InChI is InChI=1S/C25H25N3O3S/c26-32(31,21-13-11-19(12-14-21)18-7-2-1-3-8-18)16-6-15-27-24(29)22-17-20-9-4-5-10-23(20)28-25(22)30/h1-3,6-8,11-14,16-17,26H,4-5,9-10,15H2,(H,27,29)(H,28,30)/b16-6+.
What are the key properties of 2-oxo-N-[(E)-3-[(4-phenylphenyl)sulfonimidoyl]prop-2-enyl]-5,6,7,8-tetrahydro-1H-quinoline-3-carboxamide?
2-oxo-N-[(E)-3-[(4-phenylphenyl)sulfonimidoyl]prop-2-enyl]-5,6,7,8-tetrahydro-1H-quinoline-3-carboxamide has a molecular weight of 447.56 g/mol, XLogP of 4.27, 6 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-oxo-N-[(E)-3-[(4-phenylphenyl)sulfonimidoyl]prop-2-enyl]-5,6,7,8-tetrahydro-1H-quinoline-3-carboxamide is sourced from PubChem (CID 170637961), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).