2-[4-[(R)-[[(S)-tert-butylsulfinyl]amino]-[2-(4-chlorophenyl)phenyl]methyl]piperidin-1-yl]-N-[4-[[(2R)-4-morpholin-4-yl-1-phenylsulfanylbutan-2-yl]amino]-3-(trifluoromethylsulfonyl)phenyl]sulfonylbenzamide

C50H57ClF3N5O7S4 — CID 154199135

About 2-[4-[(R)-[[(S)-tert-butylsulfinyl]amino]-[2-(4-chlorophenyl)phenyl]methyl]piperidin-1-yl]-N-[4-[[(2R)-4-morpholin-4-yl-1-phenylsulfanylbutan-2-yl]amino]-3-(trifluoromethylsulfonyl)phenyl]sulfonylbenzamide

2-[4-[(R)-[[(S)-tert-butylsulfinyl]amino]-[2-(4-chlorophenyl)phenyl]methyl]piperidin-1-yl]-N-[4-[[(2R)-4-morpholin-4-yl-1-phenylsulfanylbutan-2-yl]amino]-3-(trifluoromethylsulfonyl)phenyl]sulfonylbenzamide (PubChem CID 154199135) has the molecular formula C50H57ClF3N5O7S4 and a molecular weight of 1060.75 g/mol. Its IUPAC name is 2-[4-[(R)-[[(S)-tert-butylsulfinyl]amino]-[2-(4-chlorophenyl)phenyl]methyl]piperidin-1-yl]-N-[4-[[(2R)-4-morpholin-4-yl-1-phenylsulfanylbutan-2-yl]amino]-3-(trifluoromethylsulfonyl)phenyl]sulfonylbenzamide.

Molecular Properties

• Compound Name: 2-[4-[(R)-[[(S)-tert-butylsulfinyl]amino]-[2-(4-chlorophenyl)phenyl]methyl]piperidin-1-yl]-N-[4-[[(2R)-4-morpholin-4-yl-1-phenylsulfanylbutan-2-yl]amino]-3-(trifluoromethylsulfonyl)phenyl]sulfonylbenzamide
• PubChem CID: 154199135
• Molecular Formula: C50H57ClF3N5O7S4
• Molecular Weight: 1060.75 g/mol
• Exact Mass: 1059.28
• IUPAC Name: 2-[4-[(R)-[[(S)-tert-butylsulfinyl]amino]-[2-(4-chlorophenyl)phenyl]methyl]piperidin-1-yl]-N-[4-[[(2R)-4-morpholin-4-yl-1-phenylsulfanylbutan-2-yl]amino]-3-(trifluoromethylsulfonyl)phenyl]sulfonylbenzamide
• SMILES: CC(C)(C)[S@](=O)N[C@@H](c1ccccc1-c1ccc(Cl)cc1)C1CCN(c2ccccc2C(=O)NS(=O)(=O)c2ccc(N[C@H](CCN3CCOCC3)CSc3ccccc3)c(S(=O)(=O)C(F)(F)F)c2)CC1
• InChI: InChI=1S/C50H57ClF3N5O7S4/c1-49(2,3)68(61)56-47(42-14-8-7-13-41(42)35-17-19-37(51)20-18-35)36-23-27-59(28-24-36)45-16-10-9-15-43(45)48(60)57-70(64,65)40-21-22-44(46(33-40)69(62,63)50(52,53)54)55-38(25-26-58-29-31-66-32-30-58)34-67-39-11-5-4-6-12-39/h4-22,33,36,38,47,55-56H,23-32,34H2,1-3H3,(H,57,60)/t38-,47-,68+/m1/s1
• InChIKey: DXNJXZHCRVMWQD-BPSGJOFBSA-N
• XLogP: 9.72
• TPSA: 154.22 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 11
• Rotatable Bonds: 18
• Heavy Atoms: 70
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1060.75
LogP ≤ 5	9.72
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	11

Frequently Asked Questions

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

The IUPAC name of 2-[4-[(R)-[[(S)-tert-butylsulfinyl]amino]-[2-(4-chlorophenyl)phenyl]methyl]piperidin-1-yl]-N-[4-[[(2R)-4-morpholin-4-yl-1-phenylsulfanylbutan-2-yl]amino]-3-(trifluoromethylsulfonyl)phenyl]sulfonylbenzamide (CID 154199135) is 2-[4-[(R)-[[(S)-tert-butylsulfinyl]amino]-[2-(4-chlorophenyl)phenyl]methyl]piperidin-1-yl]-N-[4-[[(2R)-4-morpholin-4-yl-1-phenylsulfanylbutan-2-yl]amino]-3-(trifluoromethylsulfonyl)phenyl]sulfonylbenzamide.

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

The canonical SMILES for 2-[4-[(R)-[[(S)-tert-butylsulfinyl]amino]-[2-(4-chlorophenyl)phenyl]methyl]piperidin-1-yl]-N-[4-[[(2R)-4-morpholin-4-yl-1-phenylsulfanylbutan-2-yl]amino]-3-(trifluoromethylsulfonyl)phenyl]sulfonylbenzamide is CC(C)(C)[S@](=O)N[C@@H](c1ccccc1-c1ccc(Cl)cc1)C1CCN(c2ccccc2C(=O)NS(=O)(=O)c2ccc(N[C@H](CCN3CCOCC3)CSc3ccccc3)c(S(=O)(=O)C(F)(F)F)c2)CC1.

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

The InChIKey is DXNJXZHCRVMWQD-BPSGJOFBSA-N. The full InChI is InChI=1S/C50H57ClF3N5O7S4/c1-49(2,3)68(61)56-47(42-14-8-7-13-41(42)35-17-19-37(51)20-18-35)36-23-27-59(28-24-36)45-16-10-9-15-43(45)48(60)57-70(64,65)40-21-22-44(46(33-40)69(62,63)50(52,53)54)55-38(25-26-58-29-31-66-32-30-58)34-67-39-11-5-4-6-12-39/h4-22,33,36,38,47,55-56H,23-32,34H2,1-3H3,(H,57,60)/t38-,47-,68+/m1/s1.

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

2-[4-[(R)-[[(S)-tert-butylsulfinyl]amino]-[2-(4-chlorophenyl)phenyl]methyl]piperidin-1-yl]-N-[4-[[(2R)-4-morpholin-4-yl-1-phenylsulfanylbutan-2-yl]amino]-3-(trifluoromethylsulfonyl)phenyl]sulfonylbenzamide has a molecular weight of 1060.75 g/mol, XLogP of 9.72, 18 rotatable bonds, 3 hydrogen bond donors, and 11 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[4-[(R)-[[(S)-tert-butylsulfinyl]amino]-[2-(4-chlorophenyl)phenyl]methyl]piperidin-1-yl]-N-[4-[[(2R)-4-morpholin-4-yl-1-phenylsulfanylbutan-2-yl]amino]-3-(trifluoromethylsulfonyl)phenyl]sulfonylbenzamide is sourced from PubChem (CID 154199135), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).