(2R)-N-(4-aminophenyl)sulfonyl-2-(4-carbamimidoylanilino)-2-[2-(3-hydroxypropyl)-7-methoxy-1-benzofuran-5-yl]acetamide

C27H29N5O6S — CID 142979095

About (2R)-N-(4-aminophenyl)sulfonyl-2-(4-carbamimidoylanilino)-2-[2-(3-hydroxypropyl)-7-methoxy-1-benzofuran-5-yl]acetamide

(2R)-N-(4-aminophenyl)sulfonyl-2-(4-carbamimidoylanilino)-2-[2-(3-hydroxypropyl)-7-methoxy-1-benzofuran-5-yl]acetamide (PubChem CID 142979095) has the molecular formula C27H29N5O6S and a molecular weight of 551.63 g/mol. Its IUPAC name is (2R)-N-(4-aminophenyl)sulfonyl-2-(4-carbamimidoylanilino)-2-[2-(3-hydroxypropyl)-7-methoxy-1-benzofuran-5-yl]acetamide.

Molecular Properties

• Compound Name: (2R)-N-(4-aminophenyl)sulfonyl-2-(4-carbamimidoylanilino)-2-[2-(3-hydroxypropyl)-7-methoxy-1-benzofuran-5-yl]acetamide
• PubChem CID: 142979095
• Molecular Formula: C27H29N5O6S
• Molecular Weight: 551.63 g/mol
• Exact Mass: 551.18
• IUPAC Name: (2R)-N-(4-aminophenyl)sulfonyl-2-(4-carbamimidoylanilino)-2-[2-(3-hydroxypropyl)-7-methoxy-1-benzofuran-5-yl]acetamide
• SMILES: [H]/N=C(\N)c1ccc(N[C@@H](C(=O)NS(=O)(=O)c2ccc(N)cc2)c2cc(OC)c3oc(CCCO)cc3c2)cc1
• InChI: InChI=1S/C27H29N5O6S/c1-37-23-15-17(13-18-14-21(3-2-12-33)38-25(18)23)24(31-20-8-4-16(5-9-20)26(29)30)27(34)32-39(35,36)22-10-6-19(28)7-11-22/h4-11,13-15,24,31,33H,2-3,12,28H2,1H3,(H3,29,30)(H,32,34)/t24-/m1/s1
• InChIKey: AHRVWAZAIJVSKP-XMMPIXPASA-N
• XLogP: 2.89
• TPSA: 193.76 Ų
• H-Bond Donors: 6
• H-Bond Acceptors: 9
• Rotatable Bonds: 11
• Heavy Atoms: 39
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	551.63
LogP ≤ 5	2.89
H-Bond Donors ≤ 5	6
H-Bond Acceptors ≤ 10	9

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of (2R)-N-(4-aminophenyl)sulfonyl-2-(4-carbamimidoylanilino)-2-[2-(3-hydroxypropyl)-7-methoxy-1-benzofuran-5-yl]acetamide?

The IUPAC name of (2R)-N-(4-aminophenyl)sulfonyl-2-(4-carbamimidoylanilino)-2-[2-(3-hydroxypropyl)-7-methoxy-1-benzofuran-5-yl]acetamide (CID 142979095) is (2R)-N-(4-aminophenyl)sulfonyl-2-(4-carbamimidoylanilino)-2-[2-(3-hydroxypropyl)-7-methoxy-1-benzofuran-5-yl]acetamide.

What is the SMILES notation for (2R)-N-(4-aminophenyl)sulfonyl-2-(4-carbamimidoylanilino)-2-[2-(3-hydroxypropyl)-7-methoxy-1-benzofuran-5-yl]acetamide?

The canonical SMILES for (2R)-N-(4-aminophenyl)sulfonyl-2-(4-carbamimidoylanilino)-2-[2-(3-hydroxypropyl)-7-methoxy-1-benzofuran-5-yl]acetamide is [H]/N=C(\N)c1ccc(N[C@@H](C(=O)NS(=O)(=O)c2ccc(N)cc2)c2cc(OC)c3oc(CCCO)cc3c2)cc1.

What is the InChIKey of (2R)-N-(4-aminophenyl)sulfonyl-2-(4-carbamimidoylanilino)-2-[2-(3-hydroxypropyl)-7-methoxy-1-benzofuran-5-yl]acetamide?

The InChIKey is AHRVWAZAIJVSKP-XMMPIXPASA-N. The full InChI is InChI=1S/C27H29N5O6S/c1-37-23-15-17(13-18-14-21(3-2-12-33)38-25(18)23)24(31-20-8-4-16(5-9-20)26(29)30)27(34)32-39(35,36)22-10-6-19(28)7-11-22/h4-11,13-15,24,31,33H,2-3,12,28H2,1H3,(H3,29,30)(H,32,34)/t24-/m1/s1.

What are the key properties of (2R)-N-(4-aminophenyl)sulfonyl-2-(4-carbamimidoylanilino)-2-[2-(3-hydroxypropyl)-7-methoxy-1-benzofuran-5-yl]acetamide?

(2R)-N-(4-aminophenyl)sulfonyl-2-(4-carbamimidoylanilino)-2-[2-(3-hydroxypropyl)-7-methoxy-1-benzofuran-5-yl]acetamide has a molecular weight of 551.63 g/mol, XLogP of 2.89, 11 rotatable bonds, 6 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for (2R)-N-(4-aminophenyl)sulfonyl-2-(4-carbamimidoylanilino)-2-[2-(3-hydroxypropyl)-7-methoxy-1-benzofuran-5-yl]acetamide is sourced from PubChem (CID 142979095), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).