2-(3-carbamimidoylanilino)-2-phenyl-N-[4-(2-sulfamoylphenyl)phenyl]acetamide

C27H25N5O3S — CID 10278610

IUPAC2-(3-carbamimidoylanilino)-2-phenyl-N-[4-(2-sulfamoylphenyl)phenyl]acetamide
SMILES[H]/N=C(\N)c1cccc(NC(C(=O)Nc2ccc(-c3ccccc3S(N)(=O)=O)cc2)c2ccccc2)c1
InChIInChI=1S/C27H25N5O3S/c28-26(29)20-9-6-10-22(17-20)31-25(19-7-2-1-3-8-19)27(33)32-21-15-13-18(14-16-21)23-11-4-5-12-24(23)36(30,34)35/h1-17,25,31H,(H3,28,29)(H,32,33)(H2,30,34,35)
InChIKeyJSPSSBDPQIOWRU-UHFFFAOYSA-N
MW499.60 g/mol
LogP4.08
Rot. Bonds8

About 2-(3-carbamimidoylanilino)-2-phenyl-N-[4-(2-sulfamoylphenyl)phenyl]acetamide

2-(3-carbamimidoylanilino)-2-phenyl-N-[4-(2-sulfamoylphenyl)phenyl]acetamide (PubChem CID 10278610) has the molecular formula C27H25N5O3S and a molecular weight of 499.60 g/mol. Its IUPAC name is 2-(3-carbamimidoylanilino)-2-phenyl-N-[4-(2-sulfamoylphenyl)phenyl]acetamide.

Molecular Properties

Compound Name2-(3-carbamimidoylanilino)-2-phenyl-N-[4-(2-sulfamoylphenyl)phenyl]acetamide
PubChem CID10278610
Molecular FormulaC27H25N5O3S
Molecular Weight499.60 g/mol
Exact Mass499.17
IUPAC Name2-(3-carbamimidoylanilino)-2-phenyl-N-[4-(2-sulfamoylphenyl)phenyl]acetamide
SMILES[H]/N=C(\N)c1cccc(NC(C(=O)Nc2ccc(-c3ccccc3S(N)(=O)=O)cc2)c2ccccc2)c1
InChIInChI=1S/C27H25N5O3S/c28-26(29)20-9-6-10-22(17-20)31-25(19-7-2-1-3-8-19)27(33)32-21-15-13-18(14-16-21)23-11-4-5-12-24(23)36(30,34)35/h1-17,25,31H,(H3,28,29)(H,32,33)(H2,30,34,35)
InChIKeyJSPSSBDPQIOWRU-UHFFFAOYSA-N
XLogP4.08
TPSA151.16 Ų
H-Bond Donors5
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms36
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500499.60
LogP ≤ 54.08
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 105

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

(3S)-3-(3-carbamimidoylanilino)-4-methyl-N-[4-(2-sulfamoylphenyl)phenyl]pentanamide
CID 151802452
(2S)-2-(3-carbamimidoylanilino)-N'-[4-(2-methylsulfonylphenyl)phenyl]propanediamide
CID 70081521
(2S)-2-(3-carbamimidoylanilino)-N-[4-(2-methylsulfonylphenyl)phenyl]-3-phenylpropanamide
CID 154082295
(2S)-2-(3-carbamimidoylanilino)-N-[4-(2-methylsulfonylphenyl)phenyl]pentanamide
CID 70081882
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
4-(3-carbamimidoylanilino)sulfanyl-N-[4-(2-sulfamoylphenyl)phenyl]oxane-4-carboxamide
CID 157107198
2-(3-carbamimidoylphenyl)-N-[4-(2-sulfamoylphenyl)phenyl]pyrazole-3-carboxamide
CID 10389524
(3S)-3-(3-carbamimidoylanilino)-N-[4-(2-methylsulfonylphenyl)phenyl]heptanamide
CID 142134767
2-(7-carbamimidoylnaphthalen-2-yl)oxy-N-[4-(2-methylsulfonylphenyl)phenyl]-2-phenylacetamide
CID 20870622
2-(5-carbamimidoyl-1H-indol-3-yl)-3-phenyl-N-[4-(2-sulfamoylphenyl)phenyl]propanamide
CID 23646208
2-(3-carbamimidoyl-N-methylanilino)-N-[2-fluoro-4-(2-sulfamoylphenyl)phenyl]-2-phenylacetamide
CID 142029949

Frequently Asked Questions

What is the IUPAC name of 2-(3-carbamimidoylanilino)-2-phenyl-N-[4-(2-sulfamoylphenyl)phenyl]acetamide?
The IUPAC name of 2-(3-carbamimidoylanilino)-2-phenyl-N-[4-(2-sulfamoylphenyl)phenyl]acetamide (CID 10278610) is 2-(3-carbamimidoylanilino)-2-phenyl-N-[4-(2-sulfamoylphenyl)phenyl]acetamide.
What is the SMILES notation for 2-(3-carbamimidoylanilino)-2-phenyl-N-[4-(2-sulfamoylphenyl)phenyl]acetamide?
The canonical SMILES for 2-(3-carbamimidoylanilino)-2-phenyl-N-[4-(2-sulfamoylphenyl)phenyl]acetamide is [H]/N=C(\N)c1cccc(NC(C(=O)Nc2ccc(-c3ccccc3S(N)(=O)=O)cc2)c2ccccc2)c1.
What is the InChIKey of 2-(3-carbamimidoylanilino)-2-phenyl-N-[4-(2-sulfamoylphenyl)phenyl]acetamide?
The InChIKey is JSPSSBDPQIOWRU-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H25N5O3S/c28-26(29)20-9-6-10-22(17-20)31-25(19-7-2-1-3-8-19)27(33)32-21-15-13-18(14-16-21)23-11-4-5-12-24(23)36(30,34)35/h1-17,25,31H,(H3,28,29)(H,32,33)(H2,30,34,35).
What are the key properties of 2-(3-carbamimidoylanilino)-2-phenyl-N-[4-(2-sulfamoylphenyl)phenyl]acetamide?
2-(3-carbamimidoylanilino)-2-phenyl-N-[4-(2-sulfamoylphenyl)phenyl]acetamide has a molecular weight of 499.60 g/mol, XLogP of 4.08, 8 rotatable bonds, 5 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(3-carbamimidoylanilino)-2-phenyl-N-[4-(2-sulfamoylphenyl)phenyl]acetamide is sourced from PubChem (CID 10278610), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).