N'-[4-[[(2R)-4-(dimethylamino)-1-phenylsulfanylbutan-2-yl]amino]-3-nitrophenyl]sulfonyl-4-[4-[[2-(trifluoromethyl)phenyl]methylidene]piperidin-1-yl]benzenecarboximidamide

C38H41F3N6O4S2 — CID 11564004

About N'-[4-[[(2R)-4-(dimethylamino)-1-phenylsulfanylbutan-2-yl]amino]-3-nitrophenyl]sulfonyl-4-[4-[[2-(trifluoromethyl)phenyl]methylidene]piperidin-1-yl]benzenecarboximidamide

N'-[4-[[(2R)-4-(dimethylamino)-1-phenylsulfanylbutan-2-yl]amino]-3-nitrophenyl]sulfonyl-4-[4-[[2-(trifluoromethyl)phenyl]methylidene]piperidin-1-yl]benzenecarboximidamide (PubChem CID 11564004) has the molecular formula C38H41F3N6O4S2 and a molecular weight of 766.91 g/mol. Its IUPAC name is N'-[4-[[(2R)-4-(dimethylamino)-1-phenylsulfanylbutan-2-yl]amino]-3-nitrophenyl]sulfonyl-4-[4-[[2-(trifluoromethyl)phenyl]methylidene]piperidin-1-yl]benzenecarboximidamide.

Molecular Properties

• Compound Name: N'-[4-[[(2R)-4-(dimethylamino)-1-phenylsulfanylbutan-2-yl]amino]-3-nitrophenyl]sulfonyl-4-[4-[[2-(trifluoromethyl)phenyl]methylidene]piperidin-1-yl]benzenecarboximidamide
• PubChem CID: 11564004
• Molecular Formula: C38H41F3N6O4S2
• Molecular Weight: 766.91 g/mol
• Exact Mass: 766.26
• IUPAC Name: N'-[4-[[(2R)-4-(dimethylamino)-1-phenylsulfanylbutan-2-yl]amino]-3-nitrophenyl]sulfonyl-4-[4-[[2-(trifluoromethyl)phenyl]methylidene]piperidin-1-yl]benzenecarboximidamide
• SMILES: CN(C)CC[C@H](CSc1ccccc1)Nc1ccc(S(=O)(=O)/N=C(\N)c2ccc(N3CCC(=Cc4ccccc4C(F)(F)F)CC3)cc2)cc1[N+](=O)[O-]
• InChI: InChI=1S/C38H41F3N6O4S2/c1-45(2)21-20-30(26-52-32-9-4-3-5-10-32)43-35-17-16-33(25-36(35)47(48)49)53(50,51)44-37(42)28-12-14-31(15-13-28)46-22-18-27(19-23-46)24-29-8-6-7-11-34(29)38(39,40)41/h3-17,24-25,30,43H,18-23,26H2,1-2H3,(H2,42,44)/t30-/m1/s1
• InChIKey: WCAGLOQOEUDBEB-SSEXGKCCSA-N
• XLogP: 7.92
• TPSA: 134.17 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 8
• Rotatable Bonds: 14
• Heavy Atoms: 53
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	766.91
LogP ≤ 5	7.92
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	8

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'imine_2', 'substructure': 'N/A'}, {'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of N'-[4-[[(2R)-4-(dimethylamino)-1-phenylsulfanylbutan-2-yl]amino]-3-nitrophenyl]sulfonyl-4-[4-[[2-(trifluoromethyl)phenyl]methylidene]piperidin-1-yl]benzenecarboximidamide?

The IUPAC name of N'-[4-[[(2R)-4-(dimethylamino)-1-phenylsulfanylbutan-2-yl]amino]-3-nitrophenyl]sulfonyl-4-[4-[[2-(trifluoromethyl)phenyl]methylidene]piperidin-1-yl]benzenecarboximidamide (CID 11564004) is N'-[4-[[(2R)-4-(dimethylamino)-1-phenylsulfanylbutan-2-yl]amino]-3-nitrophenyl]sulfonyl-4-[4-[[2-(trifluoromethyl)phenyl]methylidene]piperidin-1-yl]benzenecarboximidamide.

What is the SMILES notation for N'-[4-[[(2R)-4-(dimethylamino)-1-phenylsulfanylbutan-2-yl]amino]-3-nitrophenyl]sulfonyl-4-[4-[[2-(trifluoromethyl)phenyl]methylidene]piperidin-1-yl]benzenecarboximidamide?

The canonical SMILES for N'-[4-[[(2R)-4-(dimethylamino)-1-phenylsulfanylbutan-2-yl]amino]-3-nitrophenyl]sulfonyl-4-[4-[[2-(trifluoromethyl)phenyl]methylidene]piperidin-1-yl]benzenecarboximidamide is CN(C)CC[C@H](CSc1ccccc1)Nc1ccc(S(=O)(=O)/N=C(\N)c2ccc(N3CCC(=Cc4ccccc4C(F)(F)F)CC3)cc2)cc1[N+](=O)[O-].

What is the InChIKey of N'-[4-[[(2R)-4-(dimethylamino)-1-phenylsulfanylbutan-2-yl]amino]-3-nitrophenyl]sulfonyl-4-[4-[[2-(trifluoromethyl)phenyl]methylidene]piperidin-1-yl]benzenecarboximidamide?

The InChIKey is WCAGLOQOEUDBEB-SSEXGKCCSA-N. The full InChI is InChI=1S/C38H41F3N6O4S2/c1-45(2)21-20-30(26-52-32-9-4-3-5-10-32)43-35-17-16-33(25-36(35)47(48)49)53(50,51)44-37(42)28-12-14-31(15-13-28)46-22-18-27(19-23-46)24-29-8-6-7-11-34(29)38(39,40)41/h3-17,24-25,30,43H,18-23,26H2,1-2H3,(H2,42,44)/t30-/m1/s1.

What are the key properties of N'-[4-[[(2R)-4-(dimethylamino)-1-phenylsulfanylbutan-2-yl]amino]-3-nitrophenyl]sulfonyl-4-[4-[[2-(trifluoromethyl)phenyl]methylidene]piperidin-1-yl]benzenecarboximidamide?

N'-[4-[[(2R)-4-(dimethylamino)-1-phenylsulfanylbutan-2-yl]amino]-3-nitrophenyl]sulfonyl-4-[4-[[2-(trifluoromethyl)phenyl]methylidene]piperidin-1-yl]benzenecarboximidamide has a molecular weight of 766.91 g/mol, XLogP of 7.92, 14 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for N'-[4-[[(2R)-4-(dimethylamino)-1-phenylsulfanylbutan-2-yl]amino]-3-nitrophenyl]sulfonyl-4-[4-[[2-(trifluoromethyl)phenyl]methylidene]piperidin-1-yl]benzenecarboximidamide is sourced from PubChem (CID 11564004), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).