2-[[2-[(2,4-dichloro-3-methylphenyl)sulfonyl-methylamino]acetyl]amino]-N-[[4-(4,5-dihydro-1H-imidazol-2-yl)phenyl]methyl]-N-methylacetamide

C23H27Cl2N5O4S — CID 10187167

About 2-[[2-[(2,4-dichloro-3-methylphenyl)sulfonyl-methylamino]acetyl]amino]-N-[[4-(4,5-dihydro-1H-imidazol-2-yl)phenyl]methyl]-N-methylacetamide

2-[[2-[(2,4-dichloro-3-methylphenyl)sulfonyl-methylamino]acetyl]amino]-N-[[4-(4,5-dihydro-1H-imidazol-2-yl)phenyl]methyl]-N-methylacetamide (PubChem CID 10187167) has the molecular formula C23H27Cl2N5O4S and a molecular weight of 540.47 g/mol. Its IUPAC name is 2-[[2-[(2,4-dichloro-3-methylphenyl)sulfonyl-methylamino]acetyl]amino]-N-[[4-(4,5-dihydro-1H-imidazol-2-yl)phenyl]methyl]-N-methylacetamide.

Molecular Properties

• Compound Name: 2-[[2-[(2,4-dichloro-3-methylphenyl)sulfonyl-methylamino]acetyl]amino]-N-[[4-(4,5-dihydro-1H-imidazol-2-yl)phenyl]methyl]-N-methylacetamide
• PubChem CID: 10187167
• Molecular Formula: C23H27Cl2N5O4S
• Molecular Weight: 540.47 g/mol
• Exact Mass: 539.12
• IUPAC Name: 2-[[2-[(2,4-dichloro-3-methylphenyl)sulfonyl-methylamino]acetyl]amino]-N-[[4-(4,5-dihydro-1H-imidazol-2-yl)phenyl]methyl]-N-methylacetamide
• SMILES: Cc1c(Cl)ccc(S(=O)(=O)N(C)CC(=O)NCC(=O)N(C)Cc2ccc(C3=NCCN3)cc2)c1Cl
• InChI: InChI=1S/C23H27Cl2N5O4S/c1-15-18(24)8-9-19(22(15)25)35(33,34)30(3)14-20(31)28-12-21(32)29(2)13-16-4-6-17(7-5-16)23-26-10-11-27-23/h4-9H,10-14H2,1-3H3,(H,26,27)(H,28,31)
• InChIKey: PLHOBTDKXXTKQI-UHFFFAOYSA-N
• XLogP: 2.05
• TPSA: 111.18 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 6
• Rotatable Bonds: 9
• Heavy Atoms: 35
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	540.47
LogP ≤ 5	2.05
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	6

Frequently Asked Questions

What is the IUPAC name of 2-[[2-[(2,4-dichloro-3-methylphenyl)sulfonyl-methylamino]acetyl]amino]-N-[[4-(4,5-dihydro-1H-imidazol-2-yl)phenyl]methyl]-N-methylacetamide?

The IUPAC name of 2-[[2-[(2,4-dichloro-3-methylphenyl)sulfonyl-methylamino]acetyl]amino]-N-[[4-(4,5-dihydro-1H-imidazol-2-yl)phenyl]methyl]-N-methylacetamide (CID 10187167) is 2-[[2-[(2,4-dichloro-3-methylphenyl)sulfonyl-methylamino]acetyl]amino]-N-[[4-(4,5-dihydro-1H-imidazol-2-yl)phenyl]methyl]-N-methylacetamide.

What is the SMILES notation for 2-[[2-[(2,4-dichloro-3-methylphenyl)sulfonyl-methylamino]acetyl]amino]-N-[[4-(4,5-dihydro-1H-imidazol-2-yl)phenyl]methyl]-N-methylacetamide?

The canonical SMILES for 2-[[2-[(2,4-dichloro-3-methylphenyl)sulfonyl-methylamino]acetyl]amino]-N-[[4-(4,5-dihydro-1H-imidazol-2-yl)phenyl]methyl]-N-methylacetamide is Cc1c(Cl)ccc(S(=O)(=O)N(C)CC(=O)NCC(=O)N(C)Cc2ccc(C3=NCCN3)cc2)c1Cl.

What is the InChIKey of 2-[[2-[(2,4-dichloro-3-methylphenyl)sulfonyl-methylamino]acetyl]amino]-N-[[4-(4,5-dihydro-1H-imidazol-2-yl)phenyl]methyl]-N-methylacetamide?

The InChIKey is PLHOBTDKXXTKQI-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H27Cl2N5O4S/c1-15-18(24)8-9-19(22(15)25)35(33,34)30(3)14-20(31)28-12-21(32)29(2)13-16-4-6-17(7-5-16)23-26-10-11-27-23/h4-9H,10-14H2,1-3H3,(H,26,27)(H,28,31).

What are the key properties of 2-[[2-[(2,4-dichloro-3-methylphenyl)sulfonyl-methylamino]acetyl]amino]-N-[[4-(4,5-dihydro-1H-imidazol-2-yl)phenyl]methyl]-N-methylacetamide?

2-[[2-[(2,4-dichloro-3-methylphenyl)sulfonyl-methylamino]acetyl]amino]-N-[[4-(4,5-dihydro-1H-imidazol-2-yl)phenyl]methyl]-N-methylacetamide has a molecular weight of 540.47 g/mol, XLogP of 2.05, 9 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[[2-[(2,4-dichloro-3-methylphenyl)sulfonyl-methylamino]acetyl]amino]-N-[[4-(4,5-dihydro-1H-imidazol-2-yl)phenyl]methyl]-N-methylacetamide is sourced from PubChem (CID 10187167), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).