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

C27H29N5O6S — CID 142979095

IUPAC(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
InChIInChI=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
InChIKeyAHRVWAZAIJVSKP-XMMPIXPASA-N
MW551.63 g/mol
LogP2.89
Rot. Bonds11

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 CID142979095
Molecular FormulaC27H29N5O6S
Molecular Weight551.63 g/mol
Exact Mass551.18
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
InChIInChI=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
InChIKeyAHRVWAZAIJVSKP-XMMPIXPASA-N
XLogP2.89
TPSA193.76 Ų
H-Bond Donors6
H-Bond Acceptors9
Rotatable Bonds11
Heavy Atoms39
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500551.63
LogP ≤ 52.89
H-Bond Donors ≤ 56
H-Bond Acceptors ≤ 109

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'}

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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).