tert-butyl N-[(3R)-3-[4-[[4-[4-[(R)-[2-(4-chlorophenyl)phenyl]-hydroxymethyl]piperidin-1-yl]benzoyl]sulfamoyl]-2-(trifluoromethylsulfonyl)anilino]-4-phenylsulfanylbutyl]-N-methylcarbamate

C48H52ClF3N4O8S3 — CID 170584231

About tert-butyl N-[(3R)-3-[4-[[4-[4-[(R)-[2-(4-chlorophenyl)phenyl]-hydroxymethyl]piperidin-1-yl]benzoyl]sulfamoyl]-2-(trifluoromethylsulfonyl)anilino]-4-phenylsulfanylbutyl]-N-methylcarbamate

tert-butyl N-[(3R)-3-[4-[[4-[4-[(R)-[2-(4-chlorophenyl)phenyl]-hydroxymethyl]piperidin-1-yl]benzoyl]sulfamoyl]-2-(trifluoromethylsulfonyl)anilino]-4-phenylsulfanylbutyl]-N-methylcarbamate (PubChem CID 170584231) has the molecular formula C48H52ClF3N4O8S3 and a molecular weight of 1001.61 g/mol. Its IUPAC name is tert-butyl N-[(3R)-3-[4-[[4-[4-[(R)-[2-(4-chlorophenyl)phenyl]-hydroxymethyl]piperidin-1-yl]benzoyl]sulfamoyl]-2-(trifluoromethylsulfonyl)anilino]-4-phenylsulfanylbutyl]-N-methylcarbamate.

Molecular Properties

• Compound Name: tert-butyl N-[(3R)-3-[4-[[4-[4-[(R)-[2-(4-chlorophenyl)phenyl]-hydroxymethyl]piperidin-1-yl]benzoyl]sulfamoyl]-2-(trifluoromethylsulfonyl)anilino]-4-phenylsulfanylbutyl]-N-methylcarbamate
• PubChem CID: 170584231
• Molecular Formula: C48H52ClF3N4O8S3
• Molecular Weight: 1001.61 g/mol
• Exact Mass: 1000.26
• IUPAC Name: tert-butyl N-[(3R)-3-[4-[[4-[4-[(R)-[2-(4-chlorophenyl)phenyl]-hydroxymethyl]piperidin-1-yl]benzoyl]sulfamoyl]-2-(trifluoromethylsulfonyl)anilino]-4-phenylsulfanylbutyl]-N-methylcarbamate
• SMILES: CN(CC[C@H](CSc1ccccc1)Nc1ccc(S(=O)(=O)NC(=O)c2ccc(N3CCC([C@@H](O)c4ccccc4-c4ccc(Cl)cc4)CC3)cc2)cc1S(=O)(=O)C(F)(F)F)C(=O)OC(C)(C)C
• InChI: InChI=1S/C48H52ClF3N4O8S3/c1-47(2,3)64-46(59)55(4)27-26-36(31-65-38-10-6-5-7-11-38)53-42-23-22-39(30-43(42)66(60,61)48(50,51)52)67(62,63)54-45(58)34-16-20-37(21-17-34)56-28-24-33(25-29-56)44(57)41-13-9-8-12-40(41)32-14-18-35(49)19-15-32/h5-23,30,33,36,44,53,57H,24-29,31H2,1-4H3,(H,54,58)/t36-,44-/m1/s1
• InChIKey: ORINRTCPIJOKJZ-CAZXVXRPSA-N
• XLogP: 10.20
• TPSA: 162.42 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 11
• Rotatable Bonds: 16
• Heavy Atoms: 67
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1001.61
LogP ≤ 5	10.20
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	11

Frequently Asked Questions

What is the IUPAC name of tert-butyl N-[(3R)-3-[4-[[4-[4-[(R)-[2-(4-chlorophenyl)phenyl]-hydroxymethyl]piperidin-1-yl]benzoyl]sulfamoyl]-2-(trifluoromethylsulfonyl)anilino]-4-phenylsulfanylbutyl]-N-methylcarbamate?

The IUPAC name of tert-butyl N-[(3R)-3-[4-[[4-[4-[(R)-[2-(4-chlorophenyl)phenyl]-hydroxymethyl]piperidin-1-yl]benzoyl]sulfamoyl]-2-(trifluoromethylsulfonyl)anilino]-4-phenylsulfanylbutyl]-N-methylcarbamate (CID 170584231) is tert-butyl N-[(3R)-3-[4-[[4-[4-[(R)-[2-(4-chlorophenyl)phenyl]-hydroxymethyl]piperidin-1-yl]benzoyl]sulfamoyl]-2-(trifluoromethylsulfonyl)anilino]-4-phenylsulfanylbutyl]-N-methylcarbamate.

What is the SMILES notation for tert-butyl N-[(3R)-3-[4-[[4-[4-[(R)-[2-(4-chlorophenyl)phenyl]-hydroxymethyl]piperidin-1-yl]benzoyl]sulfamoyl]-2-(trifluoromethylsulfonyl)anilino]-4-phenylsulfanylbutyl]-N-methylcarbamate?

The canonical SMILES for tert-butyl N-[(3R)-3-[4-[[4-[4-[(R)-[2-(4-chlorophenyl)phenyl]-hydroxymethyl]piperidin-1-yl]benzoyl]sulfamoyl]-2-(trifluoromethylsulfonyl)anilino]-4-phenylsulfanylbutyl]-N-methylcarbamate is CN(CC[C@H](CSc1ccccc1)Nc1ccc(S(=O)(=O)NC(=O)c2ccc(N3CCC([C@@H](O)c4ccccc4-c4ccc(Cl)cc4)CC3)cc2)cc1S(=O)(=O)C(F)(F)F)C(=O)OC(C)(C)C.

What is the InChIKey of tert-butyl N-[(3R)-3-[4-[[4-[4-[(R)-[2-(4-chlorophenyl)phenyl]-hydroxymethyl]piperidin-1-yl]benzoyl]sulfamoyl]-2-(trifluoromethylsulfonyl)anilino]-4-phenylsulfanylbutyl]-N-methylcarbamate?

The InChIKey is ORINRTCPIJOKJZ-CAZXVXRPSA-N. The full InChI is InChI=1S/C48H52ClF3N4O8S3/c1-47(2,3)64-46(59)55(4)27-26-36(31-65-38-10-6-5-7-11-38)53-42-23-22-39(30-43(42)66(60,61)48(50,51)52)67(62,63)54-45(58)34-16-20-37(21-17-34)56-28-24-33(25-29-56)44(57)41-13-9-8-12-40(41)32-14-18-35(49)19-15-32/h5-23,30,33,36,44,53,57H,24-29,31H2,1-4H3,(H,54,58)/t36-,44-/m1/s1.

What are the key properties of tert-butyl N-[(3R)-3-[4-[[4-[4-[(R)-[2-(4-chlorophenyl)phenyl]-hydroxymethyl]piperidin-1-yl]benzoyl]sulfamoyl]-2-(trifluoromethylsulfonyl)anilino]-4-phenylsulfanylbutyl]-N-methylcarbamate?

tert-butyl N-[(3R)-3-[4-[[4-[4-[(R)-[2-(4-chlorophenyl)phenyl]-hydroxymethyl]piperidin-1-yl]benzoyl]sulfamoyl]-2-(trifluoromethylsulfonyl)anilino]-4-phenylsulfanylbutyl]-N-methylcarbamate has a molecular weight of 1001.61 g/mol, XLogP of 10.20, 16 rotatable bonds, 3 hydrogen bond donors, and 11 hydrogen bond acceptors.

Where does this data come from?

All data for tert-butyl N-[(3R)-3-[4-[[4-[4-[(R)-[2-(4-chlorophenyl)phenyl]-hydroxymethyl]piperidin-1-yl]benzoyl]sulfamoyl]-2-(trifluoromethylsulfonyl)anilino]-4-phenylsulfanylbutyl]-N-methylcarbamate is sourced from PubChem (CID 170584231), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).