2-(3-carbamimidoylphenoxy)-N-[4-(2-sulfamoylphenyl)phenyl]heptanamide

C26H30N4O4S — CID 10228454

IUPAC2-(3-carbamimidoylphenoxy)-N-[4-(2-sulfamoylphenyl)phenyl]heptanamide
SMILES[H]/N=C(\N)c1cccc(OC(CCCCC)C(=O)Nc2ccc(-c3ccccc3S(N)(=O)=O)cc2)c1
InChIInChI=1S/C26H30N4O4S/c1-2-3-4-11-23(34-21-9-7-8-19(17-21)25(27)28)26(31)30-20-15-13-18(14-16-20)22-10-5-6-12-24(22)35(29,32)33/h5-10,12-17,23H,2-4,11H2,1H3,(H3,27,28)(H,30,31)(H2,29,32,33)
InChIKeyNDAJUSKXOVVTCC-UHFFFAOYSA-N
MW494.62 g/mol
LogP4.25
Rot. Bonds11

About 2-(3-carbamimidoylphenoxy)-N-[4-(2-sulfamoylphenyl)phenyl]heptanamide

2-(3-carbamimidoylphenoxy)-N-[4-(2-sulfamoylphenyl)phenyl]heptanamide (PubChem CID 10228454) has the molecular formula C26H30N4O4S and a molecular weight of 494.62 g/mol. Its IUPAC name is 2-(3-carbamimidoylphenoxy)-N-[4-(2-sulfamoylphenyl)phenyl]heptanamide.

Molecular Properties

Compound Name2-(3-carbamimidoylphenoxy)-N-[4-(2-sulfamoylphenyl)phenyl]heptanamide
PubChem CID10228454
Molecular FormulaC26H30N4O4S
Molecular Weight494.62 g/mol
Exact Mass494.20
IUPAC Name2-(3-carbamimidoylphenoxy)-N-[4-(2-sulfamoylphenyl)phenyl]heptanamide
SMILES[H]/N=C(\N)c1cccc(OC(CCCCC)C(=O)Nc2ccc(-c3ccccc3S(N)(=O)=O)cc2)c1
InChIInChI=1S/C26H30N4O4S/c1-2-3-4-11-23(34-21-9-7-8-19(17-21)25(27)28)26(31)30-20-15-13-18(14-16-20)22-10-5-6-12-24(22)35(29,32)33/h5-10,12-17,23H,2-4,11H2,1H3,(H3,27,28)(H,30,31)(H2,29,32,33)
InChIKeyNDAJUSKXOVVTCC-UHFFFAOYSA-N
XLogP4.25
TPSA148.36 Ų
H-Bond Donors4
H-Bond Acceptors5
Rotatable Bonds11
Heavy Atoms35
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500494.62
LogP ≤ 54.25
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

2-(3-carbamimidoylphenoxy)-N-[3-(3-sulfamoylphenyl)phenyl]pentanamide
CID 10162056
(2S)-2-(3-carbamimidoylanilino)-N-[4-(2-methylsulfonylphenyl)phenyl]pentanamide
CID 70081882
2-(3-carbamimidoylphenoxy)-5-chloro-N-[4-(2-sulfamoylphenyl)phenyl]benzamide
CID 22596395
2-(3-carbamimidoylanilino)-2-phenyl-N-[4-(2-sulfamoylphenyl)phenyl]acetamide
CID 10278610
2-(3-carbamimidoylphenoxy)-4-(dimethylamino)-N-[4-(2-sulfamoylphenyl)phenyl]benzamide
CID 18727571
2-(3-carbamimidoylphenoxy)-4-(methanesulfonamido)-N-[4-(2-sulfamoylphenyl)phenyl]benzamide
CID 20747446
(3S)-3-(3-carbamimidoylanilino)-4-methyl-N-[4-(2-sulfamoylphenyl)phenyl]pentanamide
CID 151802452
(3S)-3-(3-carbamimidoylanilino)-N-[4-(2-methylsulfonylphenyl)phenyl]heptanamide
CID 142134767
2-methylpropyl-[3-[1-[4-(2-methylsulfonylphenyl)anilino]-1-oxopentan-2-yl]oxybenzenecarboximidoyl]carbamic acid
CID 22323135
3-(3-carbamimidoylphenyl)-4,4,4-trifluoro-N-[4-(2-sulfamoylphenyl)phenyl]but-2-enamide
CID 54421193
3-(3-carbamimidoylphenyl)-5-(propoxymethyl)-N-[4-(2-sulfamoylphenyl)phenyl]-4H-1,2-oxazole-5-carboxamide
CID 10770527
2-(3-carbamimidoylphenoxy)-N-(4-morpholin-4-ylphenyl)pentanamide
CID 10200785

Frequently Asked Questions

What is the IUPAC name of 2-(3-carbamimidoylphenoxy)-N-[4-(2-sulfamoylphenyl)phenyl]heptanamide?
The IUPAC name of 2-(3-carbamimidoylphenoxy)-N-[4-(2-sulfamoylphenyl)phenyl]heptanamide (CID 10228454) is 2-(3-carbamimidoylphenoxy)-N-[4-(2-sulfamoylphenyl)phenyl]heptanamide.
What is the SMILES notation for 2-(3-carbamimidoylphenoxy)-N-[4-(2-sulfamoylphenyl)phenyl]heptanamide?
The canonical SMILES for 2-(3-carbamimidoylphenoxy)-N-[4-(2-sulfamoylphenyl)phenyl]heptanamide is [H]/N=C(\N)c1cccc(OC(CCCCC)C(=O)Nc2ccc(-c3ccccc3S(N)(=O)=O)cc2)c1.
What is the InChIKey of 2-(3-carbamimidoylphenoxy)-N-[4-(2-sulfamoylphenyl)phenyl]heptanamide?
The InChIKey is NDAJUSKXOVVTCC-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H30N4O4S/c1-2-3-4-11-23(34-21-9-7-8-19(17-21)25(27)28)26(31)30-20-15-13-18(14-16-20)22-10-5-6-12-24(22)35(29,32)33/h5-10,12-17,23H,2-4,11H2,1H3,(H3,27,28)(H,30,31)(H2,29,32,33).
What are the key properties of 2-(3-carbamimidoylphenoxy)-N-[4-(2-sulfamoylphenyl)phenyl]heptanamide?
2-(3-carbamimidoylphenoxy)-N-[4-(2-sulfamoylphenyl)phenyl]heptanamide has a molecular weight of 494.62 g/mol, XLogP of 4.25, 11 rotatable bonds, 4 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(3-carbamimidoylphenoxy)-N-[4-(2-sulfamoylphenyl)phenyl]heptanamide is sourced from PubChem (CID 10228454), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).