ethyl 1-[[4-[3-[(4-chloro-2,5-dimethylphenyl)sulfonylamino]phenyl]-2,6-dimethylbenzoyl]amino]cyclopropane-1-carboxylate

C29H31ClN2O5S — CID 59174234

About ethyl 1-[[4-[3-[(4-chloro-2,5-dimethylphenyl)sulfonylamino]phenyl]-2,6-dimethylbenzoyl]amino]cyclopropane-1-carboxylate

ethyl 1-[[4-[3-[(4-chloro-2,5-dimethylphenyl)sulfonylamino]phenyl]-2,6-dimethylbenzoyl]amino]cyclopropane-1-carboxylate (PubChem CID 59174234) has the molecular formula C29H31ClN2O5S and a molecular weight of 555.10 g/mol. Its IUPAC name is ethyl 1-[[4-[3-[(4-chloro-2,5-dimethylphenyl)sulfonylamino]phenyl]-2,6-dimethylbenzoyl]amino]cyclopropane-1-carboxylate.

Molecular Properties

• Compound Name: ethyl 1-[[4-[3-[(4-chloro-2,5-dimethylphenyl)sulfonylamino]phenyl]-2,6-dimethylbenzoyl]amino]cyclopropane-1-carboxylate
• PubChem CID: 59174234
• Molecular Formula: C29H31ClN2O5S
• Molecular Weight: 555.10 g/mol
• Exact Mass: 554.16
• IUPAC Name: ethyl 1-[[4-[3-[(4-chloro-2,5-dimethylphenyl)sulfonylamino]phenyl]-2,6-dimethylbenzoyl]amino]cyclopropane-1-carboxylate
• SMILES: CCOC(=O)C1(NC(=O)c2c(C)cc(-c3cccc(NS(=O)(=O)c4cc(C)c(Cl)cc4C)c3)cc2C)CC1
• InChI: InChI=1S/C29H31ClN2O5S/c1-6-37-28(34)29(10-11-29)31-27(33)26-19(4)12-22(13-20(26)5)21-8-7-9-23(16-21)32-38(35,36)25-15-17(2)24(30)14-18(25)3/h7-9,12-16,32H,6,10-11H2,1-5H3,(H,31,33)
• InChIKey: MXDQYQFLKVLRBA-UHFFFAOYSA-N
• XLogP: 5.87
• TPSA: 101.57 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 5
• Rotatable Bonds: 8
• Heavy Atoms: 38
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	555.10
LogP ≤ 5	5.87
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	5

Frequently Asked Questions

What is the IUPAC name of ethyl 1-[[4-[3-[(4-chloro-2,5-dimethylphenyl)sulfonylamino]phenyl]-2,6-dimethylbenzoyl]amino]cyclopropane-1-carboxylate?

The IUPAC name of ethyl 1-[[4-[3-[(4-chloro-2,5-dimethylphenyl)sulfonylamino]phenyl]-2,6-dimethylbenzoyl]amino]cyclopropane-1-carboxylate (CID 59174234) is ethyl 1-[[4-[3-[(4-chloro-2,5-dimethylphenyl)sulfonylamino]phenyl]-2,6-dimethylbenzoyl]amino]cyclopropane-1-carboxylate.

What is the SMILES notation for ethyl 1-[[4-[3-[(4-chloro-2,5-dimethylphenyl)sulfonylamino]phenyl]-2,6-dimethylbenzoyl]amino]cyclopropane-1-carboxylate?

The canonical SMILES for ethyl 1-[[4-[3-[(4-chloro-2,5-dimethylphenyl)sulfonylamino]phenyl]-2,6-dimethylbenzoyl]amino]cyclopropane-1-carboxylate is CCOC(=O)C1(NC(=O)c2c(C)cc(-c3cccc(NS(=O)(=O)c4cc(C)c(Cl)cc4C)c3)cc2C)CC1.

What is the InChIKey of ethyl 1-[[4-[3-[(4-chloro-2,5-dimethylphenyl)sulfonylamino]phenyl]-2,6-dimethylbenzoyl]amino]cyclopropane-1-carboxylate?

The InChIKey is MXDQYQFLKVLRBA-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H31ClN2O5S/c1-6-37-28(34)29(10-11-29)31-27(33)26-19(4)12-22(13-20(26)5)21-8-7-9-23(16-21)32-38(35,36)25-15-17(2)24(30)14-18(25)3/h7-9,12-16,32H,6,10-11H2,1-5H3,(H,31,33).

What are the key properties of ethyl 1-[[4-[3-[(4-chloro-2,5-dimethylphenyl)sulfonylamino]phenyl]-2,6-dimethylbenzoyl]amino]cyclopropane-1-carboxylate?

ethyl 1-[[4-[3-[(4-chloro-2,5-dimethylphenyl)sulfonylamino]phenyl]-2,6-dimethylbenzoyl]amino]cyclopropane-1-carboxylate has a molecular weight of 555.10 g/mol, XLogP of 5.87, 8 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for ethyl 1-[[4-[3-[(4-chloro-2,5-dimethylphenyl)sulfonylamino]phenyl]-2,6-dimethylbenzoyl]amino]cyclopropane-1-carboxylate is sourced from PubChem (CID 59174234), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).