(2R,3S)-3-(3,5-dibromoanilino)-N-(4-methoxyphenyl)sulfonyl-N-methyl-3-(4-nitrophenyl)-2-phenylpropanamide

C29H25Br2N3O6S — CID 167993559

About (2R,3S)-3-(3,5-dibromoanilino)-N-(4-methoxyphenyl)sulfonyl-N-methyl-3-(4-nitrophenyl)-2-phenylpropanamide

(2R,3S)-3-(3,5-dibromoanilino)-N-(4-methoxyphenyl)sulfonyl-N-methyl-3-(4-nitrophenyl)-2-phenylpropanamide (PubChem CID 167993559) has the molecular formula C29H25Br2N3O6S and a molecular weight of 703.41 g/mol. Its IUPAC name is (2R,3S)-3-(3,5-dibromoanilino)-N-(4-methoxyphenyl)sulfonyl-N-methyl-3-(4-nitrophenyl)-2-phenylpropanamide.

Molecular Properties

• Compound Name: (2R,3S)-3-(3,5-dibromoanilino)-N-(4-methoxyphenyl)sulfonyl-N-methyl-3-(4-nitrophenyl)-2-phenylpropanamide
• PubChem CID: 167993559
• Molecular Formula: C29H25Br2N3O6S
• Molecular Weight: 703.41 g/mol
• Exact Mass: 700.98
• IUPAC Name: (2R,3S)-3-(3,5-dibromoanilino)-N-(4-methoxyphenyl)sulfonyl-N-methyl-3-(4-nitrophenyl)-2-phenylpropanamide
• SMILES: COc1ccc(S(=O)(=O)N(C)C(=O)[C@H](c2ccccc2)[C@H](Nc2cc(Br)cc(Br)c2)c2ccc([N+](=O)[O-])cc2)cc1
• InChI: InChI=1S/C29H25Br2N3O6S/c1-33(41(38,39)26-14-12-25(40-2)13-15-26)29(35)27(19-6-4-3-5-7-19)28(20-8-10-24(11-9-20)34(36)37)32-23-17-21(30)16-22(31)18-23/h3-18,27-28,32H,1-2H3/t27-,28-/m1/s1
• InChIKey: UUZXRGTTXLLXRA-VSGBNLITSA-N
• XLogP: 6.91
• TPSA: 118.85 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 7
• Rotatable Bonds: 10
• Heavy Atoms: 41
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	703.41
LogP ≤ 5	6.91
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	7

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of (2R,3S)-3-(3,5-dibromoanilino)-N-(4-methoxyphenyl)sulfonyl-N-methyl-3-(4-nitrophenyl)-2-phenylpropanamide?

The IUPAC name of (2R,3S)-3-(3,5-dibromoanilino)-N-(4-methoxyphenyl)sulfonyl-N-methyl-3-(4-nitrophenyl)-2-phenylpropanamide (CID 167993559) is (2R,3S)-3-(3,5-dibromoanilino)-N-(4-methoxyphenyl)sulfonyl-N-methyl-3-(4-nitrophenyl)-2-phenylpropanamide.

What is the SMILES notation for (2R,3S)-3-(3,5-dibromoanilino)-N-(4-methoxyphenyl)sulfonyl-N-methyl-3-(4-nitrophenyl)-2-phenylpropanamide?

The canonical SMILES for (2R,3S)-3-(3,5-dibromoanilino)-N-(4-methoxyphenyl)sulfonyl-N-methyl-3-(4-nitrophenyl)-2-phenylpropanamide is COc1ccc(S(=O)(=O)N(C)C(=O)[C@H](c2ccccc2)[C@H](Nc2cc(Br)cc(Br)c2)c2ccc([N+](=O)[O-])cc2)cc1.

What is the InChIKey of (2R,3S)-3-(3,5-dibromoanilino)-N-(4-methoxyphenyl)sulfonyl-N-methyl-3-(4-nitrophenyl)-2-phenylpropanamide?

The InChIKey is UUZXRGTTXLLXRA-VSGBNLITSA-N. The full InChI is InChI=1S/C29H25Br2N3O6S/c1-33(41(38,39)26-14-12-25(40-2)13-15-26)29(35)27(19-6-4-3-5-7-19)28(20-8-10-24(11-9-20)34(36)37)32-23-17-21(30)16-22(31)18-23/h3-18,27-28,32H,1-2H3/t27-,28-/m1/s1.

What are the key properties of (2R,3S)-3-(3,5-dibromoanilino)-N-(4-methoxyphenyl)sulfonyl-N-methyl-3-(4-nitrophenyl)-2-phenylpropanamide?

(2R,3S)-3-(3,5-dibromoanilino)-N-(4-methoxyphenyl)sulfonyl-N-methyl-3-(4-nitrophenyl)-2-phenylpropanamide has a molecular weight of 703.41 g/mol, XLogP of 6.91, 10 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for (2R,3S)-3-(3,5-dibromoanilino)-N-(4-methoxyphenyl)sulfonyl-N-methyl-3-(4-nitrophenyl)-2-phenylpropanamide is sourced from PubChem (CID 167993559), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).