4-[[N-[[3,5-bis(methylsulfonyl)phenyl]carbamoyl]-4-cyclohexylanilino]methyl]-N-(2H-tetrazol-5-yl)benzamide

C30H33N7O6S2 — CID 22501846

About 4-[[N-[[3,5-bis(methylsulfonyl)phenyl]carbamoyl]-4-cyclohexylanilino]methyl]-N-(2H-tetrazol-5-yl)benzamide

4-[[N-[[3,5-bis(methylsulfonyl)phenyl]carbamoyl]-4-cyclohexylanilino]methyl]-N-(2H-tetrazol-5-yl)benzamide (PubChem CID 22501846) has the molecular formula C30H33N7O6S2 and a molecular weight of 651.77 g/mol. Its IUPAC name is 4-[[N-[[3,5-bis(methylsulfonyl)phenyl]carbamoyl]-4-cyclohexylanilino]methyl]-N-(2H-tetrazol-5-yl)benzamide.

Molecular Properties

• Compound Name: 4-[[N-[[3,5-bis(methylsulfonyl)phenyl]carbamoyl]-4-cyclohexylanilino]methyl]-N-(2H-tetrazol-5-yl)benzamide
• PubChem CID: 22501846
• Molecular Formula: C30H33N7O6S2
• Molecular Weight: 651.77 g/mol
• Exact Mass: 651.19
• IUPAC Name: 4-[[N-[[3,5-bis(methylsulfonyl)phenyl]carbamoyl]-4-cyclohexylanilino]methyl]-N-(2H-tetrazol-5-yl)benzamide
• SMILES: CS(=O)(=O)c1cc(NC(=O)N(Cc2ccc(C(=O)Nc3nn[nH]n3)cc2)c2ccc(C3CCCCC3)cc2)cc(S(C)(=O)=O)c1
• InChI: InChI=1S/C30H33N7O6S2/c1-44(40,41)26-16-24(17-27(18-26)45(2,42)43)31-30(39)37(25-14-12-22(13-15-25)21-6-4-3-5-7-21)19-20-8-10-23(11-9-20)28(38)32-29-33-35-36-34-29/h8-18,21H,3-7,19H2,1-2H3,(H,31,39)(H2,32,33,34,35,36,38)
• InChIKey: FTJUIPWUEUNTRH-UHFFFAOYSA-N
• XLogP: 4.55
• TPSA: 184.18 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 9
• Rotatable Bonds: 9
• Heavy Atoms: 45
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	651.77
LogP ≤ 5	4.55
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	9

Frequently Asked Questions

What is the IUPAC name of 4-[[N-[[3,5-bis(methylsulfonyl)phenyl]carbamoyl]-4-cyclohexylanilino]methyl]-N-(2H-tetrazol-5-yl)benzamide?

The IUPAC name of 4-[[N-[[3,5-bis(methylsulfonyl)phenyl]carbamoyl]-4-cyclohexylanilino]methyl]-N-(2H-tetrazol-5-yl)benzamide (CID 22501846) is 4-[[N-[[3,5-bis(methylsulfonyl)phenyl]carbamoyl]-4-cyclohexylanilino]methyl]-N-(2H-tetrazol-5-yl)benzamide.

What is the SMILES notation for 4-[[N-[[3,5-bis(methylsulfonyl)phenyl]carbamoyl]-4-cyclohexylanilino]methyl]-N-(2H-tetrazol-5-yl)benzamide?

The canonical SMILES for 4-[[N-[[3,5-bis(methylsulfonyl)phenyl]carbamoyl]-4-cyclohexylanilino]methyl]-N-(2H-tetrazol-5-yl)benzamide is CS(=O)(=O)c1cc(NC(=O)N(Cc2ccc(C(=O)Nc3nn[nH]n3)cc2)c2ccc(C3CCCCC3)cc2)cc(S(C)(=O)=O)c1.

What is the InChIKey of 4-[[N-[[3,5-bis(methylsulfonyl)phenyl]carbamoyl]-4-cyclohexylanilino]methyl]-N-(2H-tetrazol-5-yl)benzamide?

The InChIKey is FTJUIPWUEUNTRH-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H33N7O6S2/c1-44(40,41)26-16-24(17-27(18-26)45(2,42)43)31-30(39)37(25-14-12-22(13-15-25)21-6-4-3-5-7-21)19-20-8-10-23(11-9-20)28(38)32-29-33-35-36-34-29/h8-18,21H,3-7,19H2,1-2H3,(H,31,39)(H2,32,33,34,35,36,38).

What are the key properties of 4-[[N-[[3,5-bis(methylsulfonyl)phenyl]carbamoyl]-4-cyclohexylanilino]methyl]-N-(2H-tetrazol-5-yl)benzamide?

4-[[N-[[3,5-bis(methylsulfonyl)phenyl]carbamoyl]-4-cyclohexylanilino]methyl]-N-(2H-tetrazol-5-yl)benzamide has a molecular weight of 651.77 g/mol, XLogP of 4.55, 9 rotatable bonds, 3 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for 4-[[N-[[3,5-bis(methylsulfonyl)phenyl]carbamoyl]-4-cyclohexylanilino]methyl]-N-(2H-tetrazol-5-yl)benzamide is sourced from PubChem (CID 22501846), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).