4-(3-carbamimidoylanilino)sulfanyl-N-[4-(2-sulfamoylphenyl)phenyl]oxane-4-carboxamide

C25H27N5O4S2 — CID 157107198

IUPAC4-(3-carbamimidoylanilino)sulfanyl-N-[4-(2-sulfamoylphenyl)phenyl]oxane-4-carboxamide
SMILES[H]/N=C(\N)c1cccc(NSC2(C(=O)Nc3ccc(-c4ccccc4S(N)(=O)=O)cc3)CCOCC2)c1
InChIInChI=1S/C25H27N5O4S2/c26-23(27)18-4-3-5-20(16-18)30-35-25(12-14-34-15-13-25)24(31)29-19-10-8-17(9-11-19)21-6-1-2-7-22(21)36(28,32)33/h1-11,16,30H,12-15H2,(H3,26,27)(H,29,31)(H2,28,32,33)
InChIKeySSYCYKZMVBSJMR-UHFFFAOYSA-N
MW525.66 g/mol
LogP3.53
Rot. Bonds8

About 4-(3-carbamimidoylanilino)sulfanyl-N-[4-(2-sulfamoylphenyl)phenyl]oxane-4-carboxamide

4-(3-carbamimidoylanilino)sulfanyl-N-[4-(2-sulfamoylphenyl)phenyl]oxane-4-carboxamide (PubChem CID 157107198) has the molecular formula C25H27N5O4S2 and a molecular weight of 525.66 g/mol. Its IUPAC name is 4-(3-carbamimidoylanilino)sulfanyl-N-[4-(2-sulfamoylphenyl)phenyl]oxane-4-carboxamide.

Molecular Properties

Compound Name4-(3-carbamimidoylanilino)sulfanyl-N-[4-(2-sulfamoylphenyl)phenyl]oxane-4-carboxamide
PubChem CID157107198
Molecular FormulaC25H27N5O4S2
Molecular Weight525.66 g/mol
Exact Mass525.15
IUPAC Name4-(3-carbamimidoylanilino)sulfanyl-N-[4-(2-sulfamoylphenyl)phenyl]oxane-4-carboxamide
SMILES[H]/N=C(\N)c1cccc(NSC2(C(=O)Nc3ccc(-c4ccccc4S(N)(=O)=O)cc3)CCOCC2)c1
InChIInChI=1S/C25H27N5O4S2/c26-23(27)18-4-3-5-20(16-18)30-35-25(12-14-34-15-13-25)24(31)29-19-10-8-17(9-11-19)21-6-1-2-7-22(21)36(28,32)33/h1-11,16,30H,12-15H2,(H3,26,27)(H,29,31)(H2,28,32,33)
InChIKeySSYCYKZMVBSJMR-UHFFFAOYSA-N
XLogP3.53
TPSA160.39 Ų
H-Bond Donors5
H-Bond Acceptors7
Rotatable Bonds8
Heavy Atoms36
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500525.66
LogP ≤ 53.53
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

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Related Compounds

4-[3-(N'-hydroxycarbamimidoyl)anilino]-N-[4-(2-sulfamoylphenyl)phenyl]oxane-4-carboxamide
CID 91127799
2-(3-carbamimidoylanilino)-2-phenyl-N-[4-(2-sulfamoylphenyl)phenyl]acetamide
CID 10278610
(3S)-3-(3-carbamimidoylanilino)-4-methyl-N-[4-(2-sulfamoylphenyl)phenyl]pentanamide
CID 151802452
3-(3-carbamimidoylphenyl)-5-(2-methoxyethyl)-N-[4-(2-sulfamoylphenyl)phenyl]-4H-1,2-oxazole-5-carboxamide
CID 10697320
3-(3-carbamimidoylphenyl)-5-(propoxymethyl)-N-[4-(2-sulfamoylphenyl)phenyl]-4H-1,2-oxazole-5-carboxamide
CID 10770527
3-(3-carbamimidoylphenyl)-4,4,4-trifluoro-N-[4-(2-sulfamoylphenyl)phenyl]but-2-enamide
CID 54421193
2-(3-carbamimidoylphenyl)-N-[4-(2-sulfamoylphenyl)phenyl]pyrazole-3-carboxamide
CID 10389524
(2S)-2-(3-carbamimidoylanilino)-N-[4-(2-methylsulfonylphenyl)phenyl]pentanamide
CID 70081882
(4S,5S)-3-(3-carbamimidoylphenyl)-5-(methoxymethyl)-N-[4-(2-sulfamoylphenyl)phenyl]-4,5-dihydro-1,2-oxazole-4-carboxamide
CID 10029239
2-(3-carbamimidoylphenoxy)-N-[4-(2-sulfamoylphenyl)phenyl]heptanamide
CID 10228454
2-(3-carbamimidoylphenoxy)-4-(methanesulfonamido)-N-[4-(2-sulfamoylphenyl)phenyl]benzamide
CID 20747446
2-(3-carbamimidoylphenoxy)-4-(dimethylamino)-N-[4-(2-sulfamoylphenyl)phenyl]benzamide
CID 18727571

Frequently Asked Questions

What is the IUPAC name of 4-(3-carbamimidoylanilino)sulfanyl-N-[4-(2-sulfamoylphenyl)phenyl]oxane-4-carboxamide?
The IUPAC name of 4-(3-carbamimidoylanilino)sulfanyl-N-[4-(2-sulfamoylphenyl)phenyl]oxane-4-carboxamide (CID 157107198) is 4-(3-carbamimidoylanilino)sulfanyl-N-[4-(2-sulfamoylphenyl)phenyl]oxane-4-carboxamide.
What is the SMILES notation for 4-(3-carbamimidoylanilino)sulfanyl-N-[4-(2-sulfamoylphenyl)phenyl]oxane-4-carboxamide?
The canonical SMILES for 4-(3-carbamimidoylanilino)sulfanyl-N-[4-(2-sulfamoylphenyl)phenyl]oxane-4-carboxamide is [H]/N=C(\N)c1cccc(NSC2(C(=O)Nc3ccc(-c4ccccc4S(N)(=O)=O)cc3)CCOCC2)c1.
What is the InChIKey of 4-(3-carbamimidoylanilino)sulfanyl-N-[4-(2-sulfamoylphenyl)phenyl]oxane-4-carboxamide?
The InChIKey is SSYCYKZMVBSJMR-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H27N5O4S2/c26-23(27)18-4-3-5-20(16-18)30-35-25(12-14-34-15-13-25)24(31)29-19-10-8-17(9-11-19)21-6-1-2-7-22(21)36(28,32)33/h1-11,16,30H,12-15H2,(H3,26,27)(H,29,31)(H2,28,32,33).
What are the key properties of 4-(3-carbamimidoylanilino)sulfanyl-N-[4-(2-sulfamoylphenyl)phenyl]oxane-4-carboxamide?
4-(3-carbamimidoylanilino)sulfanyl-N-[4-(2-sulfamoylphenyl)phenyl]oxane-4-carboxamide has a molecular weight of 525.66 g/mol, XLogP of 3.53, 8 rotatable bonds, 5 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(3-carbamimidoylanilino)sulfanyl-N-[4-(2-sulfamoylphenyl)phenyl]oxane-4-carboxamide is sourced from PubChem (CID 157107198), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).