N'-amino-N-imino-2-[3-[4-[[(2-methylnaphthalen-1-yl)sulfonyl-[[5-(trifluoromethyl)furan-2-yl]methyl]amino]methyl]phenyl]phenyl]sulfonylethanimidamide

C32H28F3N5O5S2 — CID 172973340

About N'-amino-N-imino-2-[3-[4-[[(2-methylnaphthalen-1-yl)sulfonyl-[[5-(trifluoromethyl)furan-2-yl]methyl]amino]methyl]phenyl]phenyl]sulfonylethanimidamide

N'-amino-N-imino-2-[3-[4-[[(2-methylnaphthalen-1-yl)sulfonyl-[[5-(trifluoromethyl)furan-2-yl]methyl]amino]methyl]phenyl]phenyl]sulfonylethanimidamide (PubChem CID 172973340) has the molecular formula C32H28F3N5O5S2 and a molecular weight of 683.73 g/mol. Its IUPAC name is N'-amino-N-imino-2-[3-[4-[[(2-methylnaphthalen-1-yl)sulfonyl-[[5-(trifluoromethyl)furan-2-yl]methyl]amino]methyl]phenyl]phenyl]sulfonylethanimidamide.

Molecular Properties

• Compound Name: N'-amino-N-imino-2-[3-[4-[[(2-methylnaphthalen-1-yl)sulfonyl-[[5-(trifluoromethyl)furan-2-yl]methyl]amino]methyl]phenyl]phenyl]sulfonylethanimidamide
• PubChem CID: 172973340
• Molecular Formula: C32H28F3N5O5S2
• Molecular Weight: 683.73 g/mol
• Exact Mass: 683.15
• IUPAC Name: N'-amino-N-imino-2-[3-[4-[[(2-methylnaphthalen-1-yl)sulfonyl-[[5-(trifluoromethyl)furan-2-yl]methyl]amino]methyl]phenyl]phenyl]sulfonylethanimidamide
• SMILES: [H]/N=N/C(CS(=O)(=O)c1cccc(-c2ccc(CN(Cc3ccc(C(F)(F)F)o3)S(=O)(=O)c3c(C)ccc4ccccc34)cc2)c1)=N\N
• InChI: InChI=1S/C32H28F3N5O5S2/c1-21-9-12-24-5-2-3-8-28(24)31(21)47(43,44)40(19-26-15-16-29(45-26)32(33,34)35)18-22-10-13-23(14-11-22)25-6-4-7-27(17-25)46(41,42)20-30(38-36)39-37/h2-17,36H,18-20,37H2,1H3/b38-36+,39-30-
• InChIKey: ZVUPXBUYZAJESF-WOPXDTKNSA-N
• XLogP: 6.89
• TPSA: 159.25 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 8
• Rotatable Bonds: 10
• Heavy Atoms: 47
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	683.73
LogP ≤ 5	6.89
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	8

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'azo_A(324)', 'substructure': 'N/A'}, {'alert_name': 'diazo_group', 'substructure': 'N/A'}, {'alert_name': 'hydrazine', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'imine_2', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of N'-amino-N-imino-2-[3-[4-[[(2-methylnaphthalen-1-yl)sulfonyl-[[5-(trifluoromethyl)furan-2-yl]methyl]amino]methyl]phenyl]phenyl]sulfonylethanimidamide?

The IUPAC name of N'-amino-N-imino-2-[3-[4-[[(2-methylnaphthalen-1-yl)sulfonyl-[[5-(trifluoromethyl)furan-2-yl]methyl]amino]methyl]phenyl]phenyl]sulfonylethanimidamide (CID 172973340) is N'-amino-N-imino-2-[3-[4-[[(2-methylnaphthalen-1-yl)sulfonyl-[[5-(trifluoromethyl)furan-2-yl]methyl]amino]methyl]phenyl]phenyl]sulfonylethanimidamide.

What is the SMILES notation for N'-amino-N-imino-2-[3-[4-[[(2-methylnaphthalen-1-yl)sulfonyl-[[5-(trifluoromethyl)furan-2-yl]methyl]amino]methyl]phenyl]phenyl]sulfonylethanimidamide?

The canonical SMILES for N'-amino-N-imino-2-[3-[4-[[(2-methylnaphthalen-1-yl)sulfonyl-[[5-(trifluoromethyl)furan-2-yl]methyl]amino]methyl]phenyl]phenyl]sulfonylethanimidamide is [H]/N=N/C(CS(=O)(=O)c1cccc(-c2ccc(CN(Cc3ccc(C(F)(F)F)o3)S(=O)(=O)c3c(C)ccc4ccccc34)cc2)c1)=N\N.

What is the InChIKey of N'-amino-N-imino-2-[3-[4-[[(2-methylnaphthalen-1-yl)sulfonyl-[[5-(trifluoromethyl)furan-2-yl]methyl]amino]methyl]phenyl]phenyl]sulfonylethanimidamide?

The InChIKey is ZVUPXBUYZAJESF-WOPXDTKNSA-N. The full InChI is InChI=1S/C32H28F3N5O5S2/c1-21-9-12-24-5-2-3-8-28(24)31(21)47(43,44)40(19-26-15-16-29(45-26)32(33,34)35)18-22-10-13-23(14-11-22)25-6-4-7-27(17-25)46(41,42)20-30(38-36)39-37/h2-17,36H,18-20,37H2,1H3/b38-36+,39-30-.

What are the key properties of N'-amino-N-imino-2-[3-[4-[[(2-methylnaphthalen-1-yl)sulfonyl-[[5-(trifluoromethyl)furan-2-yl]methyl]amino]methyl]phenyl]phenyl]sulfonylethanimidamide?

N'-amino-N-imino-2-[3-[4-[[(2-methylnaphthalen-1-yl)sulfonyl-[[5-(trifluoromethyl)furan-2-yl]methyl]amino]methyl]phenyl]phenyl]sulfonylethanimidamide has a molecular weight of 683.73 g/mol, XLogP of 6.89, 10 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for N'-amino-N-imino-2-[3-[4-[[(2-methylnaphthalen-1-yl)sulfonyl-[[5-(trifluoromethyl)furan-2-yl]methyl]amino]methyl]phenyl]phenyl]sulfonylethanimidamide is sourced from PubChem (CID 172973340), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).