4-[4-[[2-(4-chlorophenyl)phenyl]-hydroxymethyl]piperidin-1-yl]-N-[4-[[4-(2,6-diazaspiro[3.3]heptan-2-yl)-1-phenylsulfanylbutan-2-yl]amino]-3-(trifluoromethylsulfonyl)phenyl]sulfonylbenzamide

C47H49ClF3N5O6S3 — CID 170329869

About 4-[4-[[2-(4-chlorophenyl)phenyl]-hydroxymethyl]piperidin-1-yl]-N-[4-[[4-(2,6-diazaspiro[3.3]heptan-2-yl)-1-phenylsulfanylbutan-2-yl]amino]-3-(trifluoromethylsulfonyl)phenyl]sulfonylbenzamide

4-[4-[[2-(4-chlorophenyl)phenyl]-hydroxymethyl]piperidin-1-yl]-N-[4-[[4-(2,6-diazaspiro[3.3]heptan-2-yl)-1-phenylsulfanylbutan-2-yl]amino]-3-(trifluoromethylsulfonyl)phenyl]sulfonylbenzamide (PubChem CID 170329869) has the molecular formula C47H49ClF3N5O6S3 and a molecular weight of 968.59 g/mol. Its IUPAC name is 4-[4-[[2-(4-chlorophenyl)phenyl]-hydroxymethyl]piperidin-1-yl]-N-[4-[[4-(2,6-diazaspiro[3.3]heptan-2-yl)-1-phenylsulfanylbutan-2-yl]amino]-3-(trifluoromethylsulfonyl)phenyl]sulfonylbenzamide.

Molecular Properties

• Compound Name: 4-[4-[[2-(4-chlorophenyl)phenyl]-hydroxymethyl]piperidin-1-yl]-N-[4-[[4-(2,6-diazaspiro[3.3]heptan-2-yl)-1-phenylsulfanylbutan-2-yl]amino]-3-(trifluoromethylsulfonyl)phenyl]sulfonylbenzamide
• PubChem CID: 170329869
• Molecular Formula: C47H49ClF3N5O6S3
• Molecular Weight: 968.59 g/mol
• Exact Mass: 967.25
• IUPAC Name: 4-[4-[[2-(4-chlorophenyl)phenyl]-hydroxymethyl]piperidin-1-yl]-N-[4-[[4-(2,6-diazaspiro[3.3]heptan-2-yl)-1-phenylsulfanylbutan-2-yl]amino]-3-(trifluoromethylsulfonyl)phenyl]sulfonylbenzamide
• SMILES: O=C(NS(=O)(=O)c1ccc(NC(CCN2CC3(CNC3)C2)CSc2ccccc2)c(S(=O)(=O)C(F)(F)F)c1)c1ccc(N2CCC(C(O)c3ccccc3-c3ccc(Cl)cc3)CC2)cc1
• InChI: InChI=1S/C47H49ClF3N5O6S3/c48-35-14-10-32(11-15-35)40-8-4-5-9-41(40)44(57)33-20-24-56(25-21-33)37-16-12-34(13-17-37)45(58)54-65(61,62)39-18-19-42(43(26-39)64(59,60)47(49,50)51)53-36(27-63-38-6-2-1-3-7-38)22-23-55-30-46(31-55)28-52-29-46/h1-19,26,33,36,44,52-53,57H,20-25,27-31H2,(H,54,58)
• InChIKey: NASBIRATUSBGCZ-UHFFFAOYSA-N
• XLogP: 8.24
• TPSA: 148.15 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 11
• Rotatable Bonds: 16
• Heavy Atoms: 65
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	968.59
LogP ≤ 5	8.24
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	11

Frequently Asked Questions

What is the IUPAC name of 4-[4-[[2-(4-chlorophenyl)phenyl]-hydroxymethyl]piperidin-1-yl]-N-[4-[[4-(2,6-diazaspiro[3.3]heptan-2-yl)-1-phenylsulfanylbutan-2-yl]amino]-3-(trifluoromethylsulfonyl)phenyl]sulfonylbenzamide?

The IUPAC name of 4-[4-[[2-(4-chlorophenyl)phenyl]-hydroxymethyl]piperidin-1-yl]-N-[4-[[4-(2,6-diazaspiro[3.3]heptan-2-yl)-1-phenylsulfanylbutan-2-yl]amino]-3-(trifluoromethylsulfonyl)phenyl]sulfonylbenzamide (CID 170329869) is 4-[4-[[2-(4-chlorophenyl)phenyl]-hydroxymethyl]piperidin-1-yl]-N-[4-[[4-(2,6-diazaspiro[3.3]heptan-2-yl)-1-phenylsulfanylbutan-2-yl]amino]-3-(trifluoromethylsulfonyl)phenyl]sulfonylbenzamide.

What is the SMILES notation for 4-[4-[[2-(4-chlorophenyl)phenyl]-hydroxymethyl]piperidin-1-yl]-N-[4-[[4-(2,6-diazaspiro[3.3]heptan-2-yl)-1-phenylsulfanylbutan-2-yl]amino]-3-(trifluoromethylsulfonyl)phenyl]sulfonylbenzamide?

The canonical SMILES for 4-[4-[[2-(4-chlorophenyl)phenyl]-hydroxymethyl]piperidin-1-yl]-N-[4-[[4-(2,6-diazaspiro[3.3]heptan-2-yl)-1-phenylsulfanylbutan-2-yl]amino]-3-(trifluoromethylsulfonyl)phenyl]sulfonylbenzamide is O=C(NS(=O)(=O)c1ccc(NC(CCN2CC3(CNC3)C2)CSc2ccccc2)c(S(=O)(=O)C(F)(F)F)c1)c1ccc(N2CCC(C(O)c3ccccc3-c3ccc(Cl)cc3)CC2)cc1.

What is the InChIKey of 4-[4-[[2-(4-chlorophenyl)phenyl]-hydroxymethyl]piperidin-1-yl]-N-[4-[[4-(2,6-diazaspiro[3.3]heptan-2-yl)-1-phenylsulfanylbutan-2-yl]amino]-3-(trifluoromethylsulfonyl)phenyl]sulfonylbenzamide?

The InChIKey is NASBIRATUSBGCZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C47H49ClF3N5O6S3/c48-35-14-10-32(11-15-35)40-8-4-5-9-41(40)44(57)33-20-24-56(25-21-33)37-16-12-34(13-17-37)45(58)54-65(61,62)39-18-19-42(43(26-39)64(59,60)47(49,50)51)53-36(27-63-38-6-2-1-3-7-38)22-23-55-30-46(31-55)28-52-29-46/h1-19,26,33,36,44,52-53,57H,20-25,27-31H2,(H,54,58).

What are the key properties of 4-[4-[[2-(4-chlorophenyl)phenyl]-hydroxymethyl]piperidin-1-yl]-N-[4-[[4-(2,6-diazaspiro[3.3]heptan-2-yl)-1-phenylsulfanylbutan-2-yl]amino]-3-(trifluoromethylsulfonyl)phenyl]sulfonylbenzamide?

4-[4-[[2-(4-chlorophenyl)phenyl]-hydroxymethyl]piperidin-1-yl]-N-[4-[[4-(2,6-diazaspiro[3.3]heptan-2-yl)-1-phenylsulfanylbutan-2-yl]amino]-3-(trifluoromethylsulfonyl)phenyl]sulfonylbenzamide has a molecular weight of 968.59 g/mol, XLogP of 8.24, 16 rotatable bonds, 4 hydrogen bond donors, and 11 hydrogen bond acceptors.

Where does this data come from?

All data for 4-[4-[[2-(4-chlorophenyl)phenyl]-hydroxymethyl]piperidin-1-yl]-N-[4-[[4-(2,6-diazaspiro[3.3]heptan-2-yl)-1-phenylsulfanylbutan-2-yl]amino]-3-(trifluoromethylsulfonyl)phenyl]sulfonylbenzamide is sourced from PubChem (CID 170329869), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).