N-[(4-chlorophenyl)methyl]-2-[(3-methylphenyl)methylsulfonylmethyl]-3-oxo-2,4-dihydro-1H-quinoxaline-6-carboxamide

C25H24ClN3O4S — CID 126479889

IUPACN-[(4-chlorophenyl)methyl]-2-[(3-methylphenyl)methylsulfonylmethyl]-3-oxo-2,4-dihydro-1H-quinoxaline-6-carboxamide
SMILESCc1cccc(CS(=O)(=O)CC2Nc3ccc(C(=O)NCc4ccc(Cl)cc4)cc3NC2=O)c1
InChIInChI=1S/C25H24ClN3O4S/c1-16-3-2-4-18(11-16)14-34(32,33)15-23-25(31)29-22-12-19(7-10-21(22)28-23)24(30)27-13-17-5-8-20(26)9-6-17/h2-12,23,28H,13-15H2,1H3,(H,27,30)(H,29,31)
InChIKeyCHVILWOZUVQRRW-UHFFFAOYSA-N
MW498.00 g/mol
LogP3.93
Rot. Bonds7

About N-[(4-chlorophenyl)methyl]-2-[(3-methylphenyl)methylsulfonylmethyl]-3-oxo-2,4-dihydro-1H-quinoxaline-6-carboxamide

N-[(4-chlorophenyl)methyl]-2-[(3-methylphenyl)methylsulfonylmethyl]-3-oxo-2,4-dihydro-1H-quinoxaline-6-carboxamide (PubChem CID 126479889) has the molecular formula C25H24ClN3O4S and a molecular weight of 498.00 g/mol. Its IUPAC name is N-[(4-chlorophenyl)methyl]-2-[(3-methylphenyl)methylsulfonylmethyl]-3-oxo-2,4-dihydro-1H-quinoxaline-6-carboxamide.

Molecular Properties

Compound NameN-[(4-chlorophenyl)methyl]-2-[(3-methylphenyl)methylsulfonylmethyl]-3-oxo-2,4-dihydro-1H-quinoxaline-6-carboxamide
PubChem CID126479889
Molecular FormulaC25H24ClN3O4S
Molecular Weight498.00 g/mol
Exact Mass497.12
IUPAC NameN-[(4-chlorophenyl)methyl]-2-[(3-methylphenyl)methylsulfonylmethyl]-3-oxo-2,4-dihydro-1H-quinoxaline-6-carboxamide
SMILESCc1cccc(CS(=O)(=O)CC2Nc3ccc(C(=O)NCc4ccc(Cl)cc4)cc3NC2=O)c1
InChIInChI=1S/C25H24ClN3O4S/c1-16-3-2-4-18(11-16)14-34(32,33)15-23-25(31)29-22-12-19(7-10-21(22)28-23)24(30)27-13-17-5-8-20(26)9-6-17/h2-12,23,28H,13-15H2,1H3,(H,27,30)(H,29,31)
InChIKeyCHVILWOZUVQRRW-UHFFFAOYSA-N
XLogP3.93
TPSA104.37 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500498.00
LogP ≤ 53.93
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

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Related Compounds

(2R)-2-[(3-bromophenyl)methylsulfonylmethyl]-N-[(4-chlorophenyl)methyl]-3-oxo-2,4-dihydro-1H-quinoxaline-6-carboxamide
CID 92906350
(2R)-2-[(3-methylphenyl)methylsulfonylmethyl]-3-oxo-N-(thiophen-2-ylmethyl)-2,4-dihydro-1H-quinoxaline-6-carboxamide
CID 92695703
(2S)-N-cyclooctyl-2-[(3-methylphenyl)methylsulfonylmethyl]-3-oxo-2,4-dihydro-1H-quinoxaline-6-carboxamide
CID 92695706
N-[(4-chlorophenyl)methyl]-3-methylbenzamide
CID 966012
2-methyl-N-[(3-methylphenyl)methyl]-3-oxo-4H-1,4-benzothiazine-6-carboxamide
CID 110764915
N-[(4-chlorophenyl)methyl]-2-methyl-3-oxo-4H-1,4-benzothiazine-6-carboxamide
CID 51147666
2-methyl-N-[(3-methylphenyl)methyl]-3-oxo-4H-1,4-benzoxazine-6-carboxamide
CID 110683036
(2R)-2-[(4-fluorophenyl)methylsulfonylmethyl]-3-oxo-N-[(1S)-1,2,3,4-tetrahydronaphthalen-1-yl]-2,4-dihydro-1H-quinoxaline-6-carboxamide
CID 92698520
3,4-dichloro-N-[(3-methylphenyl)methyl]benzamide
CID 38295590
(2S)-2-benzyl-N-hydroxy-3-oxo-2,4-dihydro-1H-quinoxaline-6-carboxamide
CID 16660851
N-[(4-methoxyphenyl)methyl]-2-[(2-methylphenyl)methylsulfanylmethyl]-3-oxo-2,4-dihydro-1H-quinoxaline-6-carboxamide
CID 23768568
2-[(4-fluorophenyl)methylsulfanylmethyl]-N-[(3-methoxyphenyl)methyl]-3-oxo-2,4-dihydro-1H-quinoxaline-6-carboxamide
CID 20970650

Frequently Asked Questions

What is the IUPAC name of N-[(4-chlorophenyl)methyl]-2-[(3-methylphenyl)methylsulfonylmethyl]-3-oxo-2,4-dihydro-1H-quinoxaline-6-carboxamide?
The IUPAC name of N-[(4-chlorophenyl)methyl]-2-[(3-methylphenyl)methylsulfonylmethyl]-3-oxo-2,4-dihydro-1H-quinoxaline-6-carboxamide (CID 126479889) is N-[(4-chlorophenyl)methyl]-2-[(3-methylphenyl)methylsulfonylmethyl]-3-oxo-2,4-dihydro-1H-quinoxaline-6-carboxamide.
What is the SMILES notation for N-[(4-chlorophenyl)methyl]-2-[(3-methylphenyl)methylsulfonylmethyl]-3-oxo-2,4-dihydro-1H-quinoxaline-6-carboxamide?
The canonical SMILES for N-[(4-chlorophenyl)methyl]-2-[(3-methylphenyl)methylsulfonylmethyl]-3-oxo-2,4-dihydro-1H-quinoxaline-6-carboxamide is Cc1cccc(CS(=O)(=O)CC2Nc3ccc(C(=O)NCc4ccc(Cl)cc4)cc3NC2=O)c1.
What is the InChIKey of N-[(4-chlorophenyl)methyl]-2-[(3-methylphenyl)methylsulfonylmethyl]-3-oxo-2,4-dihydro-1H-quinoxaline-6-carboxamide?
The InChIKey is CHVILWOZUVQRRW-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H24ClN3O4S/c1-16-3-2-4-18(11-16)14-34(32,33)15-23-25(31)29-22-12-19(7-10-21(22)28-23)24(30)27-13-17-5-8-20(26)9-6-17/h2-12,23,28H,13-15H2,1H3,(H,27,30)(H,29,31).
What are the key properties of N-[(4-chlorophenyl)methyl]-2-[(3-methylphenyl)methylsulfonylmethyl]-3-oxo-2,4-dihydro-1H-quinoxaline-6-carboxamide?
N-[(4-chlorophenyl)methyl]-2-[(3-methylphenyl)methylsulfonylmethyl]-3-oxo-2,4-dihydro-1H-quinoxaline-6-carboxamide has a molecular weight of 498.00 g/mol, XLogP of 3.93, 7 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(4-chlorophenyl)methyl]-2-[(3-methylphenyl)methylsulfonylmethyl]-3-oxo-2,4-dihydro-1H-quinoxaline-6-carboxamide is sourced from PubChem (CID 126479889), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).