3-[6-phenyl-2-[[4-(2-sulfamoylphenyl)anilino]methyl]-1,4-diazepan-1-yl]benzenecarboximidamide

C31H34N6O2S — CID 142029725

IUPAC3-[6-phenyl-2-[[4-(2-sulfamoylphenyl)anilino]methyl]-1,4-diazepan-1-yl]benzenecarboximidamide
SMILES[H]/N=C(\N)c1cccc(N2CC(c3ccccc3)CNCC2CNc2ccc(-c3ccccc3S(N)(=O)=O)cc2)c1
InChIInChI=1S/C31H34N6O2S/c32-31(33)24-9-6-10-27(17-24)37-21-25(22-7-2-1-3-8-22)18-35-19-28(37)20-36-26-15-13-23(14-16-26)29-11-4-5-12-30(29)40(34,38)39/h1-17,25,28,35-36H,18-21H2,(H3,32,33)(H2,34,38,39)
InChIKeyVGVQOTVFCHVTPM-UHFFFAOYSA-N
MW554.72 g/mol
LogP3.96
Rot. Bonds8

About 3-[6-phenyl-2-[[4-(2-sulfamoylphenyl)anilino]methyl]-1,4-diazepan-1-yl]benzenecarboximidamide

3-[6-phenyl-2-[[4-(2-sulfamoylphenyl)anilino]methyl]-1,4-diazepan-1-yl]benzenecarboximidamide (PubChem CID 142029725) has the molecular formula C31H34N6O2S and a molecular weight of 554.72 g/mol. Its IUPAC name is 3-[6-phenyl-2-[[4-(2-sulfamoylphenyl)anilino]methyl]-1,4-diazepan-1-yl]benzenecarboximidamide.

Molecular Properties

Compound Name3-[6-phenyl-2-[[4-(2-sulfamoylphenyl)anilino]methyl]-1,4-diazepan-1-yl]benzenecarboximidamide
PubChem CID142029725
Molecular FormulaC31H34N6O2S
Molecular Weight554.72 g/mol
Exact Mass554.25
IUPAC Name3-[6-phenyl-2-[[4-(2-sulfamoylphenyl)anilino]methyl]-1,4-diazepan-1-yl]benzenecarboximidamide
SMILES[H]/N=C(\N)c1cccc(N2CC(c3ccccc3)CNCC2CNc2ccc(-c3ccccc3S(N)(=O)=O)cc2)c1
InChIInChI=1S/C31H34N6O2S/c32-31(33)24-9-6-10-27(17-24)37-21-25(22-7-2-1-3-8-22)18-35-19-28(37)20-36-26-15-13-23(14-16-26)29-11-4-5-12-30(29)40(34,38)39/h1-17,25,28,35-36H,18-21H2,(H3,32,33)(H2,34,38,39)
InChIKeyVGVQOTVFCHVTPM-UHFFFAOYSA-N
XLogP3.96
TPSA137.33 Ų
H-Bond Donors5
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms40
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500554.72
LogP ≤ 53.96
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'imine_2', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 3-[6-phenyl-2-[[4-(2-sulfamoylphenyl)anilino]methyl]-1,4-diazepan-1-yl]benzenecarboximidamide?
The IUPAC name of 3-[6-phenyl-2-[[4-(2-sulfamoylphenyl)anilino]methyl]-1,4-diazepan-1-yl]benzenecarboximidamide (CID 142029725) is 3-[6-phenyl-2-[[4-(2-sulfamoylphenyl)anilino]methyl]-1,4-diazepan-1-yl]benzenecarboximidamide.
What is the SMILES notation for 3-[6-phenyl-2-[[4-(2-sulfamoylphenyl)anilino]methyl]-1,4-diazepan-1-yl]benzenecarboximidamide?
The canonical SMILES for 3-[6-phenyl-2-[[4-(2-sulfamoylphenyl)anilino]methyl]-1,4-diazepan-1-yl]benzenecarboximidamide is [H]/N=C(\N)c1cccc(N2CC(c3ccccc3)CNCC2CNc2ccc(-c3ccccc3S(N)(=O)=O)cc2)c1.
What is the InChIKey of 3-[6-phenyl-2-[[4-(2-sulfamoylphenyl)anilino]methyl]-1,4-diazepan-1-yl]benzenecarboximidamide?
The InChIKey is VGVQOTVFCHVTPM-UHFFFAOYSA-N. The full InChI is InChI=1S/C31H34N6O2S/c32-31(33)24-9-6-10-27(17-24)37-21-25(22-7-2-1-3-8-22)18-35-19-28(37)20-36-26-15-13-23(14-16-26)29-11-4-5-12-30(29)40(34,38)39/h1-17,25,28,35-36H,18-21H2,(H3,32,33)(H2,34,38,39).
What are the key properties of 3-[6-phenyl-2-[[4-(2-sulfamoylphenyl)anilino]methyl]-1,4-diazepan-1-yl]benzenecarboximidamide?
3-[6-phenyl-2-[[4-(2-sulfamoylphenyl)anilino]methyl]-1,4-diazepan-1-yl]benzenecarboximidamide has a molecular weight of 554.72 g/mol, XLogP of 3.96, 8 rotatable bonds, 5 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[6-phenyl-2-[[4-(2-sulfamoylphenyl)anilino]methyl]-1,4-diazepan-1-yl]benzenecarboximidamide is sourced from PubChem (CID 142029725), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).