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

C24H21BrClN3O4S — CID 92906350

IUPAC(2R)-2-[(3-bromophenyl)methylsulfonylmethyl]-N-[(4-chlorophenyl)methyl]-3-oxo-2,4-dihydro-1H-quinoxaline-6-carboxamide
SMILESO=C(NCc1ccc(Cl)cc1)c1ccc2c(c1)NC(=O)[C@H](CS(=O)(=O)Cc1cccc(Br)c1)N2
InChIInChI=1S/C24H21BrClN3O4S/c25-18-3-1-2-16(10-18)13-34(32,33)14-22-24(31)29-21-11-17(6-9-20(21)28-22)23(30)27-12-15-4-7-19(26)8-5-15/h1-11,22,28H,12-14H2,(H,27,30)(H,29,31)/t22-/m0/s1
InChIKeyZIUASSDWDUHECV-QFIPXVFZSA-N
MW562.87 g/mol
LogP4.38
Rot. Bonds7

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

(2R)-2-[(3-bromophenyl)methylsulfonylmethyl]-N-[(4-chlorophenyl)methyl]-3-oxo-2,4-dihydro-1H-quinoxaline-6-carboxamide (PubChem CID 92906350) has the molecular formula C24H21BrClN3O4S and a molecular weight of 562.87 g/mol. Its IUPAC name is (2R)-2-[(3-bromophenyl)methylsulfonylmethyl]-N-[(4-chlorophenyl)methyl]-3-oxo-2,4-dihydro-1H-quinoxaline-6-carboxamide.

Molecular Properties

Compound Name(2R)-2-[(3-bromophenyl)methylsulfonylmethyl]-N-[(4-chlorophenyl)methyl]-3-oxo-2,4-dihydro-1H-quinoxaline-6-carboxamide
PubChem CID92906350
Molecular FormulaC24H21BrClN3O4S
Molecular Weight562.87 g/mol
Exact Mass561.01
IUPAC Name(2R)-2-[(3-bromophenyl)methylsulfonylmethyl]-N-[(4-chlorophenyl)methyl]-3-oxo-2,4-dihydro-1H-quinoxaline-6-carboxamide
SMILESO=C(NCc1ccc(Cl)cc1)c1ccc2c(c1)NC(=O)[C@H](CS(=O)(=O)Cc1cccc(Br)c1)N2
InChIInChI=1S/C24H21BrClN3O4S/c25-18-3-1-2-16(10-18)13-34(32,33)14-22-24(31)29-21-11-17(6-9-20(21)28-22)23(30)27-12-15-4-7-19(26)8-5-15/h1-11,22,28H,12-14H2,(H,27,30)(H,29,31)/t22-/m0/s1
InChIKeyZIUASSDWDUHECV-QFIPXVFZSA-N
XLogP4.38
TPSA104.37 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500562.87
LogP ≤ 54.38
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

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Related Compounds

N-[(4-chlorophenyl)methyl]-2-[(3-methylphenyl)methylsulfonylmethyl]-3-oxo-2,4-dihydro-1H-quinoxaline-6-carboxamide
CID 126479889
(2R)-2-[(3-methylphenyl)methylsulfonylmethyl]-3-oxo-N-(thiophen-2-ylmethyl)-2,4-dihydro-1H-quinoxaline-6-carboxamide
CID 92695703
(3S)-3-[(3-bromophenyl)methylsulfonylmethyl]-7-(1,4-dioxa-8-azaspiro[4.5]decane-8-carbonyl)-3,4-dihydro-1H-quinoxalin-2-one
CID 98361913
N-[(4-chlorophenyl)methyl]-2-methyl-3-oxo-4H-1,4-benzothiazine-6-carboxamide
CID 51147666
(2S)-2-benzyl-N-hydroxy-3-oxo-2,4-dihydro-1H-quinoxaline-6-carboxamide
CID 16660851
(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-amino-N-[(3-bromophenyl)methyl]-4-fluorobenzamide
CID 61400953
(2S)-N-hydroxy-2-[(4-hydroxyphenyl)methyl]-3-oxo-2,4-dihydro-1H-quinoxaline-6-carboxamide
CID 16660855
2-[(4-fluorophenyl)methylsulfanylmethyl]-N-[(3-methoxyphenyl)methyl]-3-oxo-2,4-dihydro-1H-quinoxaline-6-carboxamide
CID 20970650
2-[(3-chlorophenyl)methylsulfanylmethyl]-N-(3-methylbutyl)-3-oxo-2,4-dihydro-1H-quinoxaline-6-carboxamide
CID 23734718
3-[(4-chlorophenyl)methylcarbamoyl]benzenesulfonyl chloride
CID 110823511
N-[(4-methoxyphenyl)methyl]-2-[(2-methylphenyl)methylsulfanylmethyl]-3-oxo-2,4-dihydro-1H-quinoxaline-6-carboxamide
CID 23768568

Frequently Asked Questions

What is the IUPAC name of (2R)-2-[(3-bromophenyl)methylsulfonylmethyl]-N-[(4-chlorophenyl)methyl]-3-oxo-2,4-dihydro-1H-quinoxaline-6-carboxamide?
The IUPAC name of (2R)-2-[(3-bromophenyl)methylsulfonylmethyl]-N-[(4-chlorophenyl)methyl]-3-oxo-2,4-dihydro-1H-quinoxaline-6-carboxamide (CID 92906350) is (2R)-2-[(3-bromophenyl)methylsulfonylmethyl]-N-[(4-chlorophenyl)methyl]-3-oxo-2,4-dihydro-1H-quinoxaline-6-carboxamide.
What is the SMILES notation for (2R)-2-[(3-bromophenyl)methylsulfonylmethyl]-N-[(4-chlorophenyl)methyl]-3-oxo-2,4-dihydro-1H-quinoxaline-6-carboxamide?
The canonical SMILES for (2R)-2-[(3-bromophenyl)methylsulfonylmethyl]-N-[(4-chlorophenyl)methyl]-3-oxo-2,4-dihydro-1H-quinoxaline-6-carboxamide is O=C(NCc1ccc(Cl)cc1)c1ccc2c(c1)NC(=O)[C@H](CS(=O)(=O)Cc1cccc(Br)c1)N2.
What is the InChIKey of (2R)-2-[(3-bromophenyl)methylsulfonylmethyl]-N-[(4-chlorophenyl)methyl]-3-oxo-2,4-dihydro-1H-quinoxaline-6-carboxamide?
The InChIKey is ZIUASSDWDUHECV-QFIPXVFZSA-N. The full InChI is InChI=1S/C24H21BrClN3O4S/c25-18-3-1-2-16(10-18)13-34(32,33)14-22-24(31)29-21-11-17(6-9-20(21)28-22)23(30)27-12-15-4-7-19(26)8-5-15/h1-11,22,28H,12-14H2,(H,27,30)(H,29,31)/t22-/m0/s1.
What are the key properties of (2R)-2-[(3-bromophenyl)methylsulfonylmethyl]-N-[(4-chlorophenyl)methyl]-3-oxo-2,4-dihydro-1H-quinoxaline-6-carboxamide?
(2R)-2-[(3-bromophenyl)methylsulfonylmethyl]-N-[(4-chlorophenyl)methyl]-3-oxo-2,4-dihydro-1H-quinoxaline-6-carboxamide has a molecular weight of 562.87 g/mol, XLogP of 4.38, 7 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (2R)-2-[(3-bromophenyl)methylsulfonylmethyl]-N-[(4-chlorophenyl)methyl]-3-oxo-2,4-dihydro-1H-quinoxaline-6-carboxamide is sourced from PubChem (CID 92906350), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).