4-[2-[[2-(4-chlorophenyl)cyclohexen-1-yl]methylamino]ethylamino]-N-[4-[[(2R)-1-(diethylamino)-3-phenylsulfanylpropan-2-yl]amino]-3-(trifluoromethylsulfonyl)phenyl]sulfonylbenzamide

C42H49ClF3N5O5S3 — CID 131976598

About 4-[2-[[2-(4-chlorophenyl)cyclohexen-1-yl]methylamino]ethylamino]-N-[4-[[(2R)-1-(diethylamino)-3-phenylsulfanylpropan-2-yl]amino]-3-(trifluoromethylsulfonyl)phenyl]sulfonylbenzamide

4-[2-[[2-(4-chlorophenyl)cyclohexen-1-yl]methylamino]ethylamino]-N-[4-[[(2R)-1-(diethylamino)-3-phenylsulfanylpropan-2-yl]amino]-3-(trifluoromethylsulfonyl)phenyl]sulfonylbenzamide (PubChem CID 131976598) has the molecular formula C42H49ClF3N5O5S3 and a molecular weight of 892.53 g/mol. Its IUPAC name is 4-[2-[[2-(4-chlorophenyl)cyclohexen-1-yl]methylamino]ethylamino]-N-[4-[[(2R)-1-(diethylamino)-3-phenylsulfanylpropan-2-yl]amino]-3-(trifluoromethylsulfonyl)phenyl]sulfonylbenzamide.

Molecular Properties

• Compound Name: 4-[2-[[2-(4-chlorophenyl)cyclohexen-1-yl]methylamino]ethylamino]-N-[4-[[(2R)-1-(diethylamino)-3-phenylsulfanylpropan-2-yl]amino]-3-(trifluoromethylsulfonyl)phenyl]sulfonylbenzamide
• PubChem CID: 131976598
• Molecular Formula: C42H49ClF3N5O5S3
• Molecular Weight: 892.53 g/mol
• Exact Mass: 891.25
• IUPAC Name: 4-[2-[[2-(4-chlorophenyl)cyclohexen-1-yl]methylamino]ethylamino]-N-[4-[[(2R)-1-(diethylamino)-3-phenylsulfanylpropan-2-yl]amino]-3-(trifluoromethylsulfonyl)phenyl]sulfonylbenzamide
• SMILES: CCN(CC)C[C@H](CSc1ccccc1)Nc1ccc(S(=O)(=O)NC(=O)c2ccc(NCCNCC3=C(c4ccc(Cl)cc4)CCCC3)cc2)cc1S(=O)(=O)C(F)(F)F
• InChI: InChI=1S/C42H49ClF3N5O5S3/c1-3-51(4-2)28-35(29-57-36-11-6-5-7-12-36)49-39-23-22-37(26-40(39)58(53,54)42(44,45)46)59(55,56)50-41(52)31-16-20-34(21-17-31)48-25-24-47-27-32-10-8-9-13-38(32)30-14-18-33(43)19-15-30/h5-7,11-12,14-23,26,35,47-49H,3-4,8-10,13,24-25,27-29H2,1-2H3,(H,50,52)/t35-/m1/s1
• InChIKey: SOUQMIPVRSNMDO-PGUFJCEWSA-N
• XLogP: 8.70
• TPSA: 136.71 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 10
• Rotatable Bonds: 20
• Heavy Atoms: 59
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	892.53
LogP ≤ 5	8.70
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	10

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 4-[2-[[2-(4-chlorophenyl)cyclohexen-1-yl]methylamino]ethylamino]-N-[4-[[(2R)-1-(diethylamino)-3-phenylsulfanylpropan-2-yl]amino]-3-(trifluoromethylsulfonyl)phenyl]sulfonylbenzamide?

The IUPAC name of 4-[2-[[2-(4-chlorophenyl)cyclohexen-1-yl]methylamino]ethylamino]-N-[4-[[(2R)-1-(diethylamino)-3-phenylsulfanylpropan-2-yl]amino]-3-(trifluoromethylsulfonyl)phenyl]sulfonylbenzamide (CID 131976598) is 4-[2-[[2-(4-chlorophenyl)cyclohexen-1-yl]methylamino]ethylamino]-N-[4-[[(2R)-1-(diethylamino)-3-phenylsulfanylpropan-2-yl]amino]-3-(trifluoromethylsulfonyl)phenyl]sulfonylbenzamide.

What is the SMILES notation for 4-[2-[[2-(4-chlorophenyl)cyclohexen-1-yl]methylamino]ethylamino]-N-[4-[[(2R)-1-(diethylamino)-3-phenylsulfanylpropan-2-yl]amino]-3-(trifluoromethylsulfonyl)phenyl]sulfonylbenzamide?

The canonical SMILES for 4-[2-[[2-(4-chlorophenyl)cyclohexen-1-yl]methylamino]ethylamino]-N-[4-[[(2R)-1-(diethylamino)-3-phenylsulfanylpropan-2-yl]amino]-3-(trifluoromethylsulfonyl)phenyl]sulfonylbenzamide is CCN(CC)C[C@H](CSc1ccccc1)Nc1ccc(S(=O)(=O)NC(=O)c2ccc(NCCNCC3=C(c4ccc(Cl)cc4)CCCC3)cc2)cc1S(=O)(=O)C(F)(F)F.

What is the InChIKey of 4-[2-[[2-(4-chlorophenyl)cyclohexen-1-yl]methylamino]ethylamino]-N-[4-[[(2R)-1-(diethylamino)-3-phenylsulfanylpropan-2-yl]amino]-3-(trifluoromethylsulfonyl)phenyl]sulfonylbenzamide?

The InChIKey is SOUQMIPVRSNMDO-PGUFJCEWSA-N. The full InChI is InChI=1S/C42H49ClF3N5O5S3/c1-3-51(4-2)28-35(29-57-36-11-6-5-7-12-36)49-39-23-22-37(26-40(39)58(53,54)42(44,45)46)59(55,56)50-41(52)31-16-20-34(21-17-31)48-25-24-47-27-32-10-8-9-13-38(32)30-14-18-33(43)19-15-30/h5-7,11-12,14-23,26,35,47-49H,3-4,8-10,13,24-25,27-29H2,1-2H3,(H,50,52)/t35-/m1/s1.

What are the key properties of 4-[2-[[2-(4-chlorophenyl)cyclohexen-1-yl]methylamino]ethylamino]-N-[4-[[(2R)-1-(diethylamino)-3-phenylsulfanylpropan-2-yl]amino]-3-(trifluoromethylsulfonyl)phenyl]sulfonylbenzamide?

4-[2-[[2-(4-chlorophenyl)cyclohexen-1-yl]methylamino]ethylamino]-N-[4-[[(2R)-1-(diethylamino)-3-phenylsulfanylpropan-2-yl]amino]-3-(trifluoromethylsulfonyl)phenyl]sulfonylbenzamide has a molecular weight of 892.53 g/mol, XLogP of 8.70, 20 rotatable bonds, 4 hydrogen bond donors, and 10 hydrogen bond acceptors.

Where does this data come from?

All data for 4-[2-[[2-(4-chlorophenyl)cyclohexen-1-yl]methylamino]ethylamino]-N-[4-[[(2R)-1-(diethylamino)-3-phenylsulfanylpropan-2-yl]amino]-3-(trifluoromethylsulfonyl)phenyl]sulfonylbenzamide is sourced from PubChem (CID 131976598), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).