trans-(1R,2R)-2-N-[(4-methylphenyl)methyl]-1-N-[[4-(2-sulfamoylphenyl)phenyl]methyl]cyclopentane-1,2-dicarboxamide

C28H31N3O4S — CID 10413839

About trans-(1R,2R)-2-N-[(4-methylphenyl)methyl]-1-N-[[4-(2-sulfamoylphenyl)phenyl]methyl]cyclopentane-1,2-dicarboxamide

trans-(1R,2R)-2-N-[(4-methylphenyl)methyl]-1-N-[[4-(2-sulfamoylphenyl)phenyl]methyl]cyclopentane-1,2-dicarboxamide (PubChem CID 10413839) has the molecular formula C28H31N3O4S and a molecular weight of 505.64 g/mol. Its IUPAC name is trans-(1R,2R)-2-N-[(4-methylphenyl)methyl]-1-N-[[4-(2-sulfamoylphenyl)phenyl]methyl]cyclopentane-1,2-dicarboxamide.

Molecular Properties

• Compound Name: trans-(1R,2R)-2-N-[(4-methylphenyl)methyl]-1-N-[[4-(2-sulfamoylphenyl)phenyl]methyl]cyclopentane-1,2-dicarboxamide
• PubChem CID: 10413839
• Molecular Formula: C28H31N3O4S
• Molecular Weight: 505.64 g/mol
• Exact Mass: 505.20
• IUPAC Name: trans-(1R,2R)-2-N-[(4-methylphenyl)methyl]-1-N-[[4-(2-sulfamoylphenyl)phenyl]methyl]cyclopentane-1,2-dicarboxamide
• SMILES: Cc1ccc(CNC(=O)[C@@H]2CCC[C@H]2C(=O)NCc2ccc(-c3ccccc3S(N)(=O)=O)cc2)cc1
• InChI: InChI=1S/C28H31N3O4S/c1-19-9-11-20(12-10-19)17-30-27(32)24-6-4-7-25(24)28(33)31-18-21-13-15-22(16-14-21)23-5-2-3-8-26(23)36(29,34)35/h2-3,5,8-16,24-25H,4,6-7,17-18H2,1H3,(H,30,32)(H,31,33)(H2,29,34,35)/t24-,25-/m1/s1
• InChIKey: KWJJUFNJBGSHED-JWQCQUIFSA-N
• XLogP: 3.66
• TPSA: 118.36 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 4
• Rotatable Bonds: 8
• Heavy Atoms: 36
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	505.64
LogP ≤ 5	3.66
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	4

Frequently Asked Questions

What is the IUPAC name of trans-(1R,2R)-2-N-[(4-methylphenyl)methyl]-1-N-[[4-(2-sulfamoylphenyl)phenyl]methyl]cyclopentane-1,2-dicarboxamide?

The IUPAC name of trans-(1R,2R)-2-N-[(4-methylphenyl)methyl]-1-N-[[4-(2-sulfamoylphenyl)phenyl]methyl]cyclopentane-1,2-dicarboxamide (CID 10413839) is trans-(1R,2R)-2-N-[(4-methylphenyl)methyl]-1-N-[[4-(2-sulfamoylphenyl)phenyl]methyl]cyclopentane-1,2-dicarboxamide.

What is the SMILES notation for trans-(1R,2R)-2-N-[(4-methylphenyl)methyl]-1-N-[[4-(2-sulfamoylphenyl)phenyl]methyl]cyclopentane-1,2-dicarboxamide?

The canonical SMILES for trans-(1R,2R)-2-N-[(4-methylphenyl)methyl]-1-N-[[4-(2-sulfamoylphenyl)phenyl]methyl]cyclopentane-1,2-dicarboxamide is Cc1ccc(CNC(=O)[C@@H]2CCC[C@H]2C(=O)NCc2ccc(-c3ccccc3S(N)(=O)=O)cc2)cc1.

What is the InChIKey of trans-(1R,2R)-2-N-[(4-methylphenyl)methyl]-1-N-[[4-(2-sulfamoylphenyl)phenyl]methyl]cyclopentane-1,2-dicarboxamide?

The InChIKey is KWJJUFNJBGSHED-JWQCQUIFSA-N. The full InChI is InChI=1S/C28H31N3O4S/c1-19-9-11-20(12-10-19)17-30-27(32)24-6-4-7-25(24)28(33)31-18-21-13-15-22(16-14-21)23-5-2-3-8-26(23)36(29,34)35/h2-3,5,8-16,24-25H,4,6-7,17-18H2,1H3,(H,30,32)(H,31,33)(H2,29,34,35)/t24-,25-/m1/s1.

What are the key properties of trans-(1R,2R)-2-N-[(4-methylphenyl)methyl]-1-N-[[4-(2-sulfamoylphenyl)phenyl]methyl]cyclopentane-1,2-dicarboxamide?

trans-(1R,2R)-2-N-[(4-methylphenyl)methyl]-1-N-[[4-(2-sulfamoylphenyl)phenyl]methyl]cyclopentane-1,2-dicarboxamide has a molecular weight of 505.64 g/mol, XLogP of 3.66, 8 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for trans-(1R,2R)-2-N-[(4-methylphenyl)methyl]-1-N-[[4-(2-sulfamoylphenyl)phenyl]methyl]cyclopentane-1,2-dicarboxamide is sourced from PubChem (CID 10413839), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).