(2S)-2-amino-N-[3-[[3-(2-chloro-5-methoxyanilino)quinoxalin-2-yl]sulfamoyl]-4-methylphenyl]propanamide

C25H25ClN6O4S — CID 59249126

IUPAC(2S)-2-amino-N-[3-[[3-(2-chloro-5-methoxyanilino)quinoxalin-2-yl]sulfamoyl]-4-methylphenyl]propanamide
SMILESCOc1ccc(Cl)c(Nc2nc3ccccc3nc2NS(=O)(=O)c2cc(NC(=O)[C@H](C)N)ccc2C)c1
InChIInChI=1S/C25H25ClN6O4S/c1-14-8-9-16(28-25(33)15(2)27)12-22(14)37(34,35)32-24-23(29-19-6-4-5-7-20(19)30-24)31-21-13-17(36-3)10-11-18(21)26/h4-13,15H,27H2,1-3H3,(H,28,33)(H,29,31)(H,30,32)/t15-/m0/s1
InChIKeyBNGJQCLBRJABBI-HNNXBMFYSA-N
MW541.03 g/mol
LogP4.43
Rot. Bonds8

About (2S)-2-amino-N-[3-[[3-(2-chloro-5-methoxyanilino)quinoxalin-2-yl]sulfamoyl]-4-methylphenyl]propanamide

(2S)-2-amino-N-[3-[[3-(2-chloro-5-methoxyanilino)quinoxalin-2-yl]sulfamoyl]-4-methylphenyl]propanamide (PubChem CID 59249126) has the molecular formula C25H25ClN6O4S and a molecular weight of 541.03 g/mol. Its IUPAC name is (2S)-2-amino-N-[3-[[3-(2-chloro-5-methoxyanilino)quinoxalin-2-yl]sulfamoyl]-4-methylphenyl]propanamide.

Molecular Properties

Compound Name(2S)-2-amino-N-[3-[[3-(2-chloro-5-methoxyanilino)quinoxalin-2-yl]sulfamoyl]-4-methylphenyl]propanamide
PubChem CID59249126
Molecular FormulaC25H25ClN6O4S
Molecular Weight541.03 g/mol
Exact Mass540.13
IUPAC Name(2S)-2-amino-N-[3-[[3-(2-chloro-5-methoxyanilino)quinoxalin-2-yl]sulfamoyl]-4-methylphenyl]propanamide
SMILESCOc1ccc(Cl)c(Nc2nc3ccccc3nc2NS(=O)(=O)c2cc(NC(=O)[C@H](C)N)ccc2C)c1
InChIInChI=1S/C25H25ClN6O4S/c1-14-8-9-16(28-25(33)15(2)27)12-22(14)37(34,35)32-24-23(29-19-6-4-5-7-20(19)30-24)31-21-13-17(36-3)10-11-18(21)26/h4-13,15H,27H2,1-3H3,(H,28,33)(H,29,31)(H,30,32)/t15-/m0/s1
InChIKeyBNGJQCLBRJABBI-HNNXBMFYSA-N
XLogP4.43
TPSA148.33 Ų
H-Bond Donors4
H-Bond Acceptors8
Rotatable Bonds8
Heavy Atoms37
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500541.03
LogP ≤ 54.43
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 108

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Frequently Asked Questions

What is the IUPAC name of (2S)-2-amino-N-[3-[[3-(2-chloro-5-methoxyanilino)quinoxalin-2-yl]sulfamoyl]-4-methylphenyl]propanamide?
The IUPAC name of (2S)-2-amino-N-[3-[[3-(2-chloro-5-methoxyanilino)quinoxalin-2-yl]sulfamoyl]-4-methylphenyl]propanamide (CID 59249126) is (2S)-2-amino-N-[3-[[3-(2-chloro-5-methoxyanilino)quinoxalin-2-yl]sulfamoyl]-4-methylphenyl]propanamide.
What is the SMILES notation for (2S)-2-amino-N-[3-[[3-(2-chloro-5-methoxyanilino)quinoxalin-2-yl]sulfamoyl]-4-methylphenyl]propanamide?
The canonical SMILES for (2S)-2-amino-N-[3-[[3-(2-chloro-5-methoxyanilino)quinoxalin-2-yl]sulfamoyl]-4-methylphenyl]propanamide is COc1ccc(Cl)c(Nc2nc3ccccc3nc2NS(=O)(=O)c2cc(NC(=O)[C@H](C)N)ccc2C)c1.
What is the InChIKey of (2S)-2-amino-N-[3-[[3-(2-chloro-5-methoxyanilino)quinoxalin-2-yl]sulfamoyl]-4-methylphenyl]propanamide?
The InChIKey is BNGJQCLBRJABBI-HNNXBMFYSA-N. The full InChI is InChI=1S/C25H25ClN6O4S/c1-14-8-9-16(28-25(33)15(2)27)12-22(14)37(34,35)32-24-23(29-19-6-4-5-7-20(19)30-24)31-21-13-17(36-3)10-11-18(21)26/h4-13,15H,27H2,1-3H3,(H,28,33)(H,29,31)(H,30,32)/t15-/m0/s1.
What are the key properties of (2S)-2-amino-N-[3-[[3-(2-chloro-5-methoxyanilino)quinoxalin-2-yl]sulfamoyl]-4-methylphenyl]propanamide?
(2S)-2-amino-N-[3-[[3-(2-chloro-5-methoxyanilino)quinoxalin-2-yl]sulfamoyl]-4-methylphenyl]propanamide has a molecular weight of 541.03 g/mol, XLogP of 4.43, 8 rotatable bonds, 4 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-2-amino-N-[3-[[3-(2-chloro-5-methoxyanilino)quinoxalin-2-yl]sulfamoyl]-4-methylphenyl]propanamide is sourced from PubChem (CID 59249126), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).