N-[[4-[[[(2S)-2-(3,4-dichlorophenyl)-2-hydroxyethyl]-propan-2-ylcarbamoyl]amino]phenyl]methyl]-4-sulfamoylbenzamide

C26H28Cl2N4O5S — CID 10120960

About N-[[4-[[[(2S)-2-(3,4-dichlorophenyl)-2-hydroxyethyl]-propan-2-ylcarbamoyl]amino]phenyl]methyl]-4-sulfamoylbenzamide

N-[[4-[[[(2S)-2-(3,4-dichlorophenyl)-2-hydroxyethyl]-propan-2-ylcarbamoyl]amino]phenyl]methyl]-4-sulfamoylbenzamide (PubChem CID 10120960) has the molecular formula C26H28Cl2N4O5S and a molecular weight of 579.51 g/mol. Its IUPAC name is N-[[4-[[[(2S)-2-(3,4-dichlorophenyl)-2-hydroxyethyl]-propan-2-ylcarbamoyl]amino]phenyl]methyl]-4-sulfamoylbenzamide.

Molecular Properties

• Compound Name: N-[[4-[[[(2S)-2-(3,4-dichlorophenyl)-2-hydroxyethyl]-propan-2-ylcarbamoyl]amino]phenyl]methyl]-4-sulfamoylbenzamide
• PubChem CID: 10120960
• Molecular Formula: C26H28Cl2N4O5S
• Molecular Weight: 579.51 g/mol
• Exact Mass: 578.12
• IUPAC Name: N-[[4-[[[(2S)-2-(3,4-dichlorophenyl)-2-hydroxyethyl]-propan-2-ylcarbamoyl]amino]phenyl]methyl]-4-sulfamoylbenzamide
• SMILES: CC(C)N(C[C@@H](O)c1ccc(Cl)c(Cl)c1)C(=O)Nc1ccc(CNC(=O)c2ccc(S(N)(=O)=O)cc2)cc1
• InChI: InChI=1S/C26H28Cl2N4O5S/c1-16(2)32(15-24(33)19-7-12-22(27)23(28)13-19)26(35)31-20-8-3-17(4-9-20)14-30-25(34)18-5-10-21(11-6-18)38(29,36)37/h3-13,16,24,33H,14-15H2,1-2H3,(H,30,34)(H,31,35)(H2,29,36,37)/t24-/m1/s1
• InChIKey: KXTQDOIPDRVIFL-XMMPIXPASA-N
• XLogP: 4.55
• TPSA: 141.83 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 5
• Rotatable Bonds: 9
• Heavy Atoms: 38
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	579.51
LogP ≤ 5	4.55
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	5

Frequently Asked Questions

What is the IUPAC name of N-[[4-[[[(2S)-2-(3,4-dichlorophenyl)-2-hydroxyethyl]-propan-2-ylcarbamoyl]amino]phenyl]methyl]-4-sulfamoylbenzamide?

The IUPAC name of N-[[4-[[[(2S)-2-(3,4-dichlorophenyl)-2-hydroxyethyl]-propan-2-ylcarbamoyl]amino]phenyl]methyl]-4-sulfamoylbenzamide (CID 10120960) is N-[[4-[[[(2S)-2-(3,4-dichlorophenyl)-2-hydroxyethyl]-propan-2-ylcarbamoyl]amino]phenyl]methyl]-4-sulfamoylbenzamide.

What is the SMILES notation for N-[[4-[[[(2S)-2-(3,4-dichlorophenyl)-2-hydroxyethyl]-propan-2-ylcarbamoyl]amino]phenyl]methyl]-4-sulfamoylbenzamide?

The canonical SMILES for N-[[4-[[[(2S)-2-(3,4-dichlorophenyl)-2-hydroxyethyl]-propan-2-ylcarbamoyl]amino]phenyl]methyl]-4-sulfamoylbenzamide is CC(C)N(C[C@@H](O)c1ccc(Cl)c(Cl)c1)C(=O)Nc1ccc(CNC(=O)c2ccc(S(N)(=O)=O)cc2)cc1.

What is the InChIKey of N-[[4-[[[(2S)-2-(3,4-dichlorophenyl)-2-hydroxyethyl]-propan-2-ylcarbamoyl]amino]phenyl]methyl]-4-sulfamoylbenzamide?

The InChIKey is KXTQDOIPDRVIFL-XMMPIXPASA-N. The full InChI is InChI=1S/C26H28Cl2N4O5S/c1-16(2)32(15-24(33)19-7-12-22(27)23(28)13-19)26(35)31-20-8-3-17(4-9-20)14-30-25(34)18-5-10-21(11-6-18)38(29,36)37/h3-13,16,24,33H,14-15H2,1-2H3,(H,30,34)(H,31,35)(H2,29,36,37)/t24-/m1/s1.

What are the key properties of N-[[4-[[[(2S)-2-(3,4-dichlorophenyl)-2-hydroxyethyl]-propan-2-ylcarbamoyl]amino]phenyl]methyl]-4-sulfamoylbenzamide?

N-[[4-[[[(2S)-2-(3,4-dichlorophenyl)-2-hydroxyethyl]-propan-2-ylcarbamoyl]amino]phenyl]methyl]-4-sulfamoylbenzamide has a molecular weight of 579.51 g/mol, XLogP of 4.55, 9 rotatable bonds, 4 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for N-[[4-[[[(2S)-2-(3,4-dichlorophenyl)-2-hydroxyethyl]-propan-2-ylcarbamoyl]amino]phenyl]methyl]-4-sulfamoylbenzamide is sourced from PubChem (CID 10120960), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).