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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Related Compounds

2-(3-carbamimidoylanilino)-2-phenyl-N-[4-(2-sulfamoylphenyl)phenyl]acetamide
CID 10278610
2-(3-carbamimidoylphenyl)-N-[4-(2-sulfamoylphenyl)phenyl]pyrazole-3-carboxamide
CID 10389524
1-(3-carbamimidoylphenyl)-N-(4-phenyl-3-sulfamoylphenyl)piperidine-2-carboxamide
CID 10205895
2-(3-carbamimidoylphenyl)-N,5-dimethyl-N-[4-(2-sulfamoylphenyl)phenyl]pyrazole-3-carboxamide
CID 10769921
2-(3-carbamimidoylphenoxy)-N-[4-(2-sulfamoylphenyl)phenyl]heptanamide
CID 10228454
3-(3-carbamimidoylphenyl)-4,4,4-trifluoro-N-[4-(2-sulfamoylphenyl)phenyl]but-2-enamide
CID 54421193
(3S)-3-(3-carbamimidoylanilino)-4-methyl-N-[4-(2-sulfamoylphenyl)phenyl]pentanamide
CID 151802452
4-(3-carbamimidoylanilino)sulfanyl-N-[4-(2-sulfamoylphenyl)phenyl]oxane-4-carboxamide
CID 157107198
2-[1-(5-carbamimidoyl-2-hydroxyphenyl)piperazin-2-yl]-2-cyclohexyl-N-[4-(2-sulfamoylphenyl)phenyl]acetamide
CID 135960694
[(E)-2-(3-carbamimidoylphenyl)-4-oxo-4-[4-(2-sulfamoylphenyl)anilino]but-2-enyl]-[(Z)-3-iminoprop-1-enyl]azanium
CID 142012231
3-[[(3R,3aR,6S,6aR)-3-[4-(2-sulfamoylphenyl)phenoxy]-2,3,3a,5,6,6a-hexahydrofuro[3,2-b]furan-6-yl]oxy]benzenecarboximidamide
CID 11431907
cis-(1S,2R)-2-(3-carbamimidoylphenyl)-N-[4-(5-methyl-2-sulfamoylphenyl)phenyl]cyclopropane-1-carboxamide
CID 10187916

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).