2-[1-(4-chloro-2,6-dimethylphenyl)sulfonyl-3-oxo-2,4-dihydroquinoxalin-2-yl]-N-[4-(diaminomethylideneamino)-1-oxo-1-pyrrolidin-1-ylpentan-2-yl]acetamide

C28H36ClN7O5S — CID 24887801

About 2-[1-(4-chloro-2,6-dimethylphenyl)sulfonyl-3-oxo-2,4-dihydroquinoxalin-2-yl]-N-[4-(diaminomethylideneamino)-1-oxo-1-pyrrolidin-1-ylpentan-2-yl]acetamide

2-[1-(4-chloro-2,6-dimethylphenyl)sulfonyl-3-oxo-2,4-dihydroquinoxalin-2-yl]-N-[4-(diaminomethylideneamino)-1-oxo-1-pyrrolidin-1-ylpentan-2-yl]acetamide (PubChem CID 24887801) has the molecular formula C28H36ClN7O5S and a molecular weight of 618.16 g/mol. Its IUPAC name is 2-[1-(4-chloro-2,6-dimethylphenyl)sulfonyl-3-oxo-2,4-dihydroquinoxalin-2-yl]-N-[4-(diaminomethylideneamino)-1-oxo-1-pyrrolidin-1-ylpentan-2-yl]acetamide.

Molecular Properties

• Compound Name: 2-[1-(4-chloro-2,6-dimethylphenyl)sulfonyl-3-oxo-2,4-dihydroquinoxalin-2-yl]-N-[4-(diaminomethylideneamino)-1-oxo-1-pyrrolidin-1-ylpentan-2-yl]acetamide
• PubChem CID: 24887801
• Molecular Formula: C28H36ClN7O5S
• Molecular Weight: 618.16 g/mol
• Exact Mass: 617.22
• IUPAC Name: 2-[1-(4-chloro-2,6-dimethylphenyl)sulfonyl-3-oxo-2,4-dihydroquinoxalin-2-yl]-N-[4-(diaminomethylideneamino)-1-oxo-1-pyrrolidin-1-ylpentan-2-yl]acetamide
• SMILES: Cc1cc(Cl)cc(C)c1S(=O)(=O)N1c2ccccc2NC(=O)C1CC(=O)NC(CC(C)N=C(N)N)C(=O)N1CCCC1
• InChI: InChI=1S/C28H36ClN7O5S/c1-16-12-19(29)13-17(2)25(16)42(40,41)36-22-9-5-4-8-20(22)34-26(38)23(36)15-24(37)33-21(14-18(3)32-28(30)31)27(39)35-10-6-7-11-35/h4-5,8-9,12-13,18,21,23H,6-7,10-11,14-15H2,1-3H3,(H,33,37)(H,34,38)(H4,30,31,32)
• InChIKey: ZEWCIYNYQIKZHG-UHFFFAOYSA-N
• XLogP: 2.02
• TPSA: 180.29 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 6
• Rotatable Bonds: 9
• Heavy Atoms: 42
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	618.16
LogP ≤ 5	2.02
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	6

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'imine_2', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 2-[1-(4-chloro-2,6-dimethylphenyl)sulfonyl-3-oxo-2,4-dihydroquinoxalin-2-yl]-N-[4-(diaminomethylideneamino)-1-oxo-1-pyrrolidin-1-ylpentan-2-yl]acetamide?

The IUPAC name of 2-[1-(4-chloro-2,6-dimethylphenyl)sulfonyl-3-oxo-2,4-dihydroquinoxalin-2-yl]-N-[4-(diaminomethylideneamino)-1-oxo-1-pyrrolidin-1-ylpentan-2-yl]acetamide (CID 24887801) is 2-[1-(4-chloro-2,6-dimethylphenyl)sulfonyl-3-oxo-2,4-dihydroquinoxalin-2-yl]-N-[4-(diaminomethylideneamino)-1-oxo-1-pyrrolidin-1-ylpentan-2-yl]acetamide.

What is the SMILES notation for 2-[1-(4-chloro-2,6-dimethylphenyl)sulfonyl-3-oxo-2,4-dihydroquinoxalin-2-yl]-N-[4-(diaminomethylideneamino)-1-oxo-1-pyrrolidin-1-ylpentan-2-yl]acetamide?

The canonical SMILES for 2-[1-(4-chloro-2,6-dimethylphenyl)sulfonyl-3-oxo-2,4-dihydroquinoxalin-2-yl]-N-[4-(diaminomethylideneamino)-1-oxo-1-pyrrolidin-1-ylpentan-2-yl]acetamide is Cc1cc(Cl)cc(C)c1S(=O)(=O)N1c2ccccc2NC(=O)C1CC(=O)NC(CC(C)N=C(N)N)C(=O)N1CCCC1.

What is the InChIKey of 2-[1-(4-chloro-2,6-dimethylphenyl)sulfonyl-3-oxo-2,4-dihydroquinoxalin-2-yl]-N-[4-(diaminomethylideneamino)-1-oxo-1-pyrrolidin-1-ylpentan-2-yl]acetamide?

The InChIKey is ZEWCIYNYQIKZHG-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H36ClN7O5S/c1-16-12-19(29)13-17(2)25(16)42(40,41)36-22-9-5-4-8-20(22)34-26(38)23(36)15-24(37)33-21(14-18(3)32-28(30)31)27(39)35-10-6-7-11-35/h4-5,8-9,12-13,18,21,23H,6-7,10-11,14-15H2,1-3H3,(H,33,37)(H,34,38)(H4,30,31,32).

What are the key properties of 2-[1-(4-chloro-2,6-dimethylphenyl)sulfonyl-3-oxo-2,4-dihydroquinoxalin-2-yl]-N-[4-(diaminomethylideneamino)-1-oxo-1-pyrrolidin-1-ylpentan-2-yl]acetamide?

2-[1-(4-chloro-2,6-dimethylphenyl)sulfonyl-3-oxo-2,4-dihydroquinoxalin-2-yl]-N-[4-(diaminomethylideneamino)-1-oxo-1-pyrrolidin-1-ylpentan-2-yl]acetamide has a molecular weight of 618.16 g/mol, XLogP of 2.02, 9 rotatable bonds, 4 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[1-(4-chloro-2,6-dimethylphenyl)sulfonyl-3-oxo-2,4-dihydroquinoxalin-2-yl]-N-[4-(diaminomethylideneamino)-1-oxo-1-pyrrolidin-1-ylpentan-2-yl]acetamide is sourced from PubChem (CID 24887801), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).