N-[[(2R)-1-(3,4-dichlorophenyl)sulfonyl-3-oxo-2,4-dihydroquinoxalin-2-yl]methyl]-5-(5,6,7,8-tetrahydro-1,8-naphthyridin-2-yl)pentanamide

C28H29Cl2N5O4S — CID 11753712

About N-[[(2R)-1-(3,4-dichlorophenyl)sulfonyl-3-oxo-2,4-dihydroquinoxalin-2-yl]methyl]-5-(5,6,7,8-tetrahydro-1,8-naphthyridin-2-yl)pentanamide

N-[[(2R)-1-(3,4-dichlorophenyl)sulfonyl-3-oxo-2,4-dihydroquinoxalin-2-yl]methyl]-5-(5,6,7,8-tetrahydro-1,8-naphthyridin-2-yl)pentanamide (PubChem CID 11753712) has the molecular formula C28H29Cl2N5O4S and a molecular weight of 602.54 g/mol. Its IUPAC name is N-[[(2R)-1-(3,4-dichlorophenyl)sulfonyl-3-oxo-2,4-dihydroquinoxalin-2-yl]methyl]-5-(5,6,7,8-tetrahydro-1,8-naphthyridin-2-yl)pentanamide.

Molecular Properties

• Compound Name: N-[[(2R)-1-(3,4-dichlorophenyl)sulfonyl-3-oxo-2,4-dihydroquinoxalin-2-yl]methyl]-5-(5,6,7,8-tetrahydro-1,8-naphthyridin-2-yl)pentanamide
• PubChem CID: 11753712
• Molecular Formula: C28H29Cl2N5O4S
• Molecular Weight: 602.54 g/mol
• Exact Mass: 601.13
• IUPAC Name: N-[[(2R)-1-(3,4-dichlorophenyl)sulfonyl-3-oxo-2,4-dihydroquinoxalin-2-yl]methyl]-5-(5,6,7,8-tetrahydro-1,8-naphthyridin-2-yl)pentanamide
• SMILES: O=C(CCCCc1ccc2c(n1)NCCC2)NC[C@@H]1C(=O)Nc2ccccc2N1S(=O)(=O)c1ccc(Cl)c(Cl)c1
• InChI: InChI=1S/C28H29Cl2N5O4S/c29-21-14-13-20(16-22(21)30)40(38,39)35-24-9-3-2-8-23(24)34-28(37)25(35)17-32-26(36)10-4-1-7-19-12-11-18-6-5-15-31-27(18)33-19/h2-3,8-9,11-14,16,25H,1,4-7,10,15,17H2,(H,31,33)(H,32,36)(H,34,37)/t25-/m1/s1
• InChIKey: RHZWBTDFINTRFB-RUZDIDTESA-N
• XLogP: 4.79
• TPSA: 120.50 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 6
• Rotatable Bonds: 9
• Heavy Atoms: 40
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	602.54
LogP ≤ 5	4.79
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	6

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of N-[[(2R)-1-(3,4-dichlorophenyl)sulfonyl-3-oxo-2,4-dihydroquinoxalin-2-yl]methyl]-5-(5,6,7,8-tetrahydro-1,8-naphthyridin-2-yl)pentanamide?

The IUPAC name of N-[[(2R)-1-(3,4-dichlorophenyl)sulfonyl-3-oxo-2,4-dihydroquinoxalin-2-yl]methyl]-5-(5,6,7,8-tetrahydro-1,8-naphthyridin-2-yl)pentanamide (CID 11753712) is N-[[(2R)-1-(3,4-dichlorophenyl)sulfonyl-3-oxo-2,4-dihydroquinoxalin-2-yl]methyl]-5-(5,6,7,8-tetrahydro-1,8-naphthyridin-2-yl)pentanamide.

What is the SMILES notation for N-[[(2R)-1-(3,4-dichlorophenyl)sulfonyl-3-oxo-2,4-dihydroquinoxalin-2-yl]methyl]-5-(5,6,7,8-tetrahydro-1,8-naphthyridin-2-yl)pentanamide?

The canonical SMILES for N-[[(2R)-1-(3,4-dichlorophenyl)sulfonyl-3-oxo-2,4-dihydroquinoxalin-2-yl]methyl]-5-(5,6,7,8-tetrahydro-1,8-naphthyridin-2-yl)pentanamide is O=C(CCCCc1ccc2c(n1)NCCC2)NC[C@@H]1C(=O)Nc2ccccc2N1S(=O)(=O)c1ccc(Cl)c(Cl)c1.

What is the InChIKey of N-[[(2R)-1-(3,4-dichlorophenyl)sulfonyl-3-oxo-2,4-dihydroquinoxalin-2-yl]methyl]-5-(5,6,7,8-tetrahydro-1,8-naphthyridin-2-yl)pentanamide?

The InChIKey is RHZWBTDFINTRFB-RUZDIDTESA-N. The full InChI is InChI=1S/C28H29Cl2N5O4S/c29-21-14-13-20(16-22(21)30)40(38,39)35-24-9-3-2-8-23(24)34-28(37)25(35)17-32-26(36)10-4-1-7-19-12-11-18-6-5-15-31-27(18)33-19/h2-3,8-9,11-14,16,25H,1,4-7,10,15,17H2,(H,31,33)(H,32,36)(H,34,37)/t25-/m1/s1.

What are the key properties of N-[[(2R)-1-(3,4-dichlorophenyl)sulfonyl-3-oxo-2,4-dihydroquinoxalin-2-yl]methyl]-5-(5,6,7,8-tetrahydro-1,8-naphthyridin-2-yl)pentanamide?

N-[[(2R)-1-(3,4-dichlorophenyl)sulfonyl-3-oxo-2,4-dihydroquinoxalin-2-yl]methyl]-5-(5,6,7,8-tetrahydro-1,8-naphthyridin-2-yl)pentanamide has a molecular weight of 602.54 g/mol, XLogP of 4.79, 9 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for N-[[(2R)-1-(3,4-dichlorophenyl)sulfonyl-3-oxo-2,4-dihydroquinoxalin-2-yl]methyl]-5-(5,6,7,8-tetrahydro-1,8-naphthyridin-2-yl)pentanamide is sourced from PubChem (CID 11753712), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).