4-[4-[(R)-[2-(4-chlorophenyl)phenyl]-hydroxymethyl]piperidin-1-yl]-N-[4-[[(2R)-4-[2-hydroxyethyl(methyl)amino]-4-phenylsulfanylbutan-2-yl]amino]-3-(trifluoromethylsulfonyl)phenyl]sulfonylbenzamide

C45H48ClF3N4O7S3 — CID 150411640

About 4-[4-[(R)-[2-(4-chlorophenyl)phenyl]-hydroxymethyl]piperidin-1-yl]-N-[4-[[(2R)-4-[2-hydroxyethyl(methyl)amino]-4-phenylsulfanylbutan-2-yl]amino]-3-(trifluoromethylsulfonyl)phenyl]sulfonylbenzamide

4-[4-[(R)-[2-(4-chlorophenyl)phenyl]-hydroxymethyl]piperidin-1-yl]-N-[4-[[(2R)-4-[2-hydroxyethyl(methyl)amino]-4-phenylsulfanylbutan-2-yl]amino]-3-(trifluoromethylsulfonyl)phenyl]sulfonylbenzamide (PubChem CID 150411640) has the molecular formula C45H48ClF3N4O7S3 and a molecular weight of 945.55 g/mol. Its IUPAC name is 4-[4-[(R)-[2-(4-chlorophenyl)phenyl]-hydroxymethyl]piperidin-1-yl]-N-[4-[[(2R)-4-[2-hydroxyethyl(methyl)amino]-4-phenylsulfanylbutan-2-yl]amino]-3-(trifluoromethylsulfonyl)phenyl]sulfonylbenzamide.

Molecular Properties

• Compound Name: 4-[4-[(R)-[2-(4-chlorophenyl)phenyl]-hydroxymethyl]piperidin-1-yl]-N-[4-[[(2R)-4-[2-hydroxyethyl(methyl)amino]-4-phenylsulfanylbutan-2-yl]amino]-3-(trifluoromethylsulfonyl)phenyl]sulfonylbenzamide
• PubChem CID: 150411640
• Molecular Formula: C45H48ClF3N4O7S3
• Molecular Weight: 945.55 g/mol
• Exact Mass: 944.23
• IUPAC Name: 4-[4-[(R)-[2-(4-chlorophenyl)phenyl]-hydroxymethyl]piperidin-1-yl]-N-[4-[[(2R)-4-[2-hydroxyethyl(methyl)amino]-4-phenylsulfanylbutan-2-yl]amino]-3-(trifluoromethylsulfonyl)phenyl]sulfonylbenzamide
• SMILES: C[C@H](CC(Sc1ccccc1)N(C)CCO)Nc1ccc(S(=O)(=O)NC(=O)c2ccc(N3CCC([C@@H](O)c4ccccc4-c4ccc(Cl)cc4)CC3)cc2)cc1S(=O)(=O)C(F)(F)F
• InChI: InChI=1S/C45H48ClF3N4O7S3/c1-30(28-42(52(2)26-27-54)61-36-8-4-3-5-9-36)50-40-21-20-37(29-41(40)62(57,58)45(47,48)49)63(59,60)51-44(56)33-14-18-35(19-15-33)53-24-22-32(23-25-53)43(55)39-11-7-6-10-38(39)31-12-16-34(46)17-13-31/h3-21,29-30,32,42-43,50,54-55H,22-28H2,1-2H3,(H,51,56)/t30-,42?,43-/m1/s1
• InChIKey: HFXBBXUJBGWFID-QVRRNPSESA-N
• XLogP: 8.60
• TPSA: 156.35 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 11
• Rotatable Bonds: 17
• Heavy Atoms: 63
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	945.55
LogP ≤ 5	8.60
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	11

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 4-[4-[(R)-[2-(4-chlorophenyl)phenyl]-hydroxymethyl]piperidin-1-yl]-N-[4-[[(2R)-4-[2-hydroxyethyl(methyl)amino]-4-phenylsulfanylbutan-2-yl]amino]-3-(trifluoromethylsulfonyl)phenyl]sulfonylbenzamide?

The IUPAC name of 4-[4-[(R)-[2-(4-chlorophenyl)phenyl]-hydroxymethyl]piperidin-1-yl]-N-[4-[[(2R)-4-[2-hydroxyethyl(methyl)amino]-4-phenylsulfanylbutan-2-yl]amino]-3-(trifluoromethylsulfonyl)phenyl]sulfonylbenzamide (CID 150411640) is 4-[4-[(R)-[2-(4-chlorophenyl)phenyl]-hydroxymethyl]piperidin-1-yl]-N-[4-[[(2R)-4-[2-hydroxyethyl(methyl)amino]-4-phenylsulfanylbutan-2-yl]amino]-3-(trifluoromethylsulfonyl)phenyl]sulfonylbenzamide.

What is the SMILES notation for 4-[4-[(R)-[2-(4-chlorophenyl)phenyl]-hydroxymethyl]piperidin-1-yl]-N-[4-[[(2R)-4-[2-hydroxyethyl(methyl)amino]-4-phenylsulfanylbutan-2-yl]amino]-3-(trifluoromethylsulfonyl)phenyl]sulfonylbenzamide?

The canonical SMILES for 4-[4-[(R)-[2-(4-chlorophenyl)phenyl]-hydroxymethyl]piperidin-1-yl]-N-[4-[[(2R)-4-[2-hydroxyethyl(methyl)amino]-4-phenylsulfanylbutan-2-yl]amino]-3-(trifluoromethylsulfonyl)phenyl]sulfonylbenzamide is C[C@H](CC(Sc1ccccc1)N(C)CCO)Nc1ccc(S(=O)(=O)NC(=O)c2ccc(N3CCC([C@@H](O)c4ccccc4-c4ccc(Cl)cc4)CC3)cc2)cc1S(=O)(=O)C(F)(F)F.

What is the InChIKey of 4-[4-[(R)-[2-(4-chlorophenyl)phenyl]-hydroxymethyl]piperidin-1-yl]-N-[4-[[(2R)-4-[2-hydroxyethyl(methyl)amino]-4-phenylsulfanylbutan-2-yl]amino]-3-(trifluoromethylsulfonyl)phenyl]sulfonylbenzamide?

The InChIKey is HFXBBXUJBGWFID-QVRRNPSESA-N. The full InChI is InChI=1S/C45H48ClF3N4O7S3/c1-30(28-42(52(2)26-27-54)61-36-8-4-3-5-9-36)50-40-21-20-37(29-41(40)62(57,58)45(47,48)49)63(59,60)51-44(56)33-14-18-35(19-15-33)53-24-22-32(23-25-53)43(55)39-11-7-6-10-38(39)31-12-16-34(46)17-13-31/h3-21,29-30,32,42-43,50,54-55H,22-28H2,1-2H3,(H,51,56)/t30-,42?,43-/m1/s1.

What are the key properties of 4-[4-[(R)-[2-(4-chlorophenyl)phenyl]-hydroxymethyl]piperidin-1-yl]-N-[4-[[(2R)-4-[2-hydroxyethyl(methyl)amino]-4-phenylsulfanylbutan-2-yl]amino]-3-(trifluoromethylsulfonyl)phenyl]sulfonylbenzamide?

4-[4-[(R)-[2-(4-chlorophenyl)phenyl]-hydroxymethyl]piperidin-1-yl]-N-[4-[[(2R)-4-[2-hydroxyethyl(methyl)amino]-4-phenylsulfanylbutan-2-yl]amino]-3-(trifluoromethylsulfonyl)phenyl]sulfonylbenzamide has a molecular weight of 945.55 g/mol, XLogP of 8.60, 17 rotatable bonds, 4 hydrogen bond donors, and 11 hydrogen bond acceptors.

Where does this data come from?

All data for 4-[4-[(R)-[2-(4-chlorophenyl)phenyl]-hydroxymethyl]piperidin-1-yl]-N-[4-[[(2R)-4-[2-hydroxyethyl(methyl)amino]-4-phenylsulfanylbutan-2-yl]amino]-3-(trifluoromethylsulfonyl)phenyl]sulfonylbenzamide is sourced from PubChem (CID 150411640), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).