ethyl 1-[4-[[2-[benzenesulfonyl-[(2,4-dichlorophenyl)methyl]amino]acetyl]amino]phenyl]cyclopropane-1-carboxylate

C27H26Cl2N2O5S — CID 100792054

About ethyl 1-[4-[[2-[benzenesulfonyl-[(2,4-dichlorophenyl)methyl]amino]acetyl]amino]phenyl]cyclopropane-1-carboxylate

ethyl 1-[4-[[2-[benzenesulfonyl-[(2,4-dichlorophenyl)methyl]amino]acetyl]amino]phenyl]cyclopropane-1-carboxylate (PubChem CID 100792054) has the molecular formula C27H26Cl2N2O5S and a molecular weight of 561.49 g/mol. Its IUPAC name is ethyl 1-[4-[[2-[benzenesulfonyl-[(2,4-dichlorophenyl)methyl]amino]acetyl]amino]phenyl]cyclopropane-1-carboxylate.

Molecular Properties

• Compound Name: ethyl 1-[4-[[2-[benzenesulfonyl-[(2,4-dichlorophenyl)methyl]amino]acetyl]amino]phenyl]cyclopropane-1-carboxylate
• PubChem CID: 100792054
• Molecular Formula: C27H26Cl2N2O5S
• Molecular Weight: 561.49 g/mol
• Exact Mass: 560.09
• IUPAC Name: ethyl 1-[4-[[2-[benzenesulfonyl-[(2,4-dichlorophenyl)methyl]amino]acetyl]amino]phenyl]cyclopropane-1-carboxylate
• SMILES: CCOC(=O)C1(c2ccc(NC(=O)CN(Cc3ccc(Cl)cc3Cl)S(=O)(=O)c3ccccc3)cc2)CC1
• InChI: InChI=1S/C27H26Cl2N2O5S/c1-2-36-26(33)27(14-15-27)20-9-12-22(13-10-20)30-25(32)18-31(17-19-8-11-21(28)16-24(19)29)37(34,35)23-6-4-3-5-7-23/h3-13,16H,2,14-15,17-18H2,1H3,(H,30,32)
• InChIKey: IGUDUKJFQLBAED-UHFFFAOYSA-N
• XLogP: 5.42
• TPSA: 92.78 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 5
• Rotatable Bonds: 10
• Heavy Atoms: 37
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	561.49
LogP ≤ 5	5.42
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	5

Frequently Asked Questions

What is the IUPAC name of ethyl 1-[4-[[2-[benzenesulfonyl-[(2,4-dichlorophenyl)methyl]amino]acetyl]amino]phenyl]cyclopropane-1-carboxylate?

The IUPAC name of ethyl 1-[4-[[2-[benzenesulfonyl-[(2,4-dichlorophenyl)methyl]amino]acetyl]amino]phenyl]cyclopropane-1-carboxylate (CID 100792054) is ethyl 1-[4-[[2-[benzenesulfonyl-[(2,4-dichlorophenyl)methyl]amino]acetyl]amino]phenyl]cyclopropane-1-carboxylate.

What is the SMILES notation for ethyl 1-[4-[[2-[benzenesulfonyl-[(2,4-dichlorophenyl)methyl]amino]acetyl]amino]phenyl]cyclopropane-1-carboxylate?

The canonical SMILES for ethyl 1-[4-[[2-[benzenesulfonyl-[(2,4-dichlorophenyl)methyl]amino]acetyl]amino]phenyl]cyclopropane-1-carboxylate is CCOC(=O)C1(c2ccc(NC(=O)CN(Cc3ccc(Cl)cc3Cl)S(=O)(=O)c3ccccc3)cc2)CC1.

What is the InChIKey of ethyl 1-[4-[[2-[benzenesulfonyl-[(2,4-dichlorophenyl)methyl]amino]acetyl]amino]phenyl]cyclopropane-1-carboxylate?

The InChIKey is IGUDUKJFQLBAED-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H26Cl2N2O5S/c1-2-36-26(33)27(14-15-27)20-9-12-22(13-10-20)30-25(32)18-31(17-19-8-11-21(28)16-24(19)29)37(34,35)23-6-4-3-5-7-23/h3-13,16H,2,14-15,17-18H2,1H3,(H,30,32).

What are the key properties of ethyl 1-[4-[[2-[benzenesulfonyl-[(2,4-dichlorophenyl)methyl]amino]acetyl]amino]phenyl]cyclopropane-1-carboxylate?

ethyl 1-[4-[[2-[benzenesulfonyl-[(2,4-dichlorophenyl)methyl]amino]acetyl]amino]phenyl]cyclopropane-1-carboxylate has a molecular weight of 561.49 g/mol, XLogP of 5.42, 10 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for ethyl 1-[4-[[2-[benzenesulfonyl-[(2,4-dichlorophenyl)methyl]amino]acetyl]amino]phenyl]cyclopropane-1-carboxylate is sourced from PubChem (CID 100792054), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).