(2R)-2-(4-carbamimidoylanilino)-2-(7-ethyl-3-methyl-1-benzofuran-5-yl)-N-(1-methylimidazol-4-yl)sulfonylacetamide

C24H26N6O4S — CID 11329402

IUPAC(2R)-2-(4-carbamimidoylanilino)-2-(7-ethyl-3-methyl-1-benzofuran-5-yl)-N-(1-methylimidazol-4-yl)sulfonylacetamide
SMILES[H]/N=C(\N)c1ccc(N[C@@H](C(=O)NS(=O)(=O)c2cn(C)cn2)c2cc(CC)c3occ(C)c3c2)cc1
InChIInChI=1S/C24H26N6O4S/c1-4-15-9-17(10-19-14(2)12-34-22(15)19)21(28-18-7-5-16(6-8-18)23(25)26)24(31)29-35(32,33)20-11-30(3)13-27-20/h5-13,21,28H,4H2,1-3H3,(H3,25,26)(H,29,31)/t21-/m1/s1
InChIKeyLEMRRMFCXFRTIF-OAQYLSRUSA-N
MW494.58 g/mol
LogP2.98
Rot. Bonds8

About (2R)-2-(4-carbamimidoylanilino)-2-(7-ethyl-3-methyl-1-benzofuran-5-yl)-N-(1-methylimidazol-4-yl)sulfonylacetamide

(2R)-2-(4-carbamimidoylanilino)-2-(7-ethyl-3-methyl-1-benzofuran-5-yl)-N-(1-methylimidazol-4-yl)sulfonylacetamide (PubChem CID 11329402) has the molecular formula C24H26N6O4S and a molecular weight of 494.58 g/mol. Its IUPAC name is (2R)-2-(4-carbamimidoylanilino)-2-(7-ethyl-3-methyl-1-benzofuran-5-yl)-N-(1-methylimidazol-4-yl)sulfonylacetamide.

Molecular Properties

Compound Name(2R)-2-(4-carbamimidoylanilino)-2-(7-ethyl-3-methyl-1-benzofuran-5-yl)-N-(1-methylimidazol-4-yl)sulfonylacetamide
PubChem CID11329402
Molecular FormulaC24H26N6O4S
Molecular Weight494.58 g/mol
Exact Mass494.17
IUPAC Name(2R)-2-(4-carbamimidoylanilino)-2-(7-ethyl-3-methyl-1-benzofuran-5-yl)-N-(1-methylimidazol-4-yl)sulfonylacetamide
SMILES[H]/N=C(\N)c1ccc(N[C@@H](C(=O)NS(=O)(=O)c2cn(C)cn2)c2cc(CC)c3occ(C)c3c2)cc1
InChIInChI=1S/C24H26N6O4S/c1-4-15-9-17(10-19-14(2)12-34-22(15)19)21(28-18-7-5-16(6-8-18)23(25)26)24(31)29-35(32,33)20-11-30(3)13-27-20/h5-13,21,28H,4H2,1-3H3,(H3,25,26)(H,29,31)/t21-/m1/s1
InChIKeyLEMRRMFCXFRTIF-OAQYLSRUSA-N
XLogP2.98
TPSA156.10 Ų
H-Bond Donors4
H-Bond Acceptors8
Rotatable Bonds8
Heavy Atoms35
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500494.58
LogP ≤ 52.98
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'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)-2-(4-carbamimidoylanilino)-2-(7-ethyl-3-methyl-1-benzofuran-5-yl)-N-(1-methylimidazol-4-yl)sulfonylacetamide?
The IUPAC name of (2R)-2-(4-carbamimidoylanilino)-2-(7-ethyl-3-methyl-1-benzofuran-5-yl)-N-(1-methylimidazol-4-yl)sulfonylacetamide (CID 11329402) is (2R)-2-(4-carbamimidoylanilino)-2-(7-ethyl-3-methyl-1-benzofuran-5-yl)-N-(1-methylimidazol-4-yl)sulfonylacetamide.
What is the SMILES notation for (2R)-2-(4-carbamimidoylanilino)-2-(7-ethyl-3-methyl-1-benzofuran-5-yl)-N-(1-methylimidazol-4-yl)sulfonylacetamide?
The canonical SMILES for (2R)-2-(4-carbamimidoylanilino)-2-(7-ethyl-3-methyl-1-benzofuran-5-yl)-N-(1-methylimidazol-4-yl)sulfonylacetamide is [H]/N=C(\N)c1ccc(N[C@@H](C(=O)NS(=O)(=O)c2cn(C)cn2)c2cc(CC)c3occ(C)c3c2)cc1.
What is the InChIKey of (2R)-2-(4-carbamimidoylanilino)-2-(7-ethyl-3-methyl-1-benzofuran-5-yl)-N-(1-methylimidazol-4-yl)sulfonylacetamide?
The InChIKey is LEMRRMFCXFRTIF-OAQYLSRUSA-N. The full InChI is InChI=1S/C24H26N6O4S/c1-4-15-9-17(10-19-14(2)12-34-22(15)19)21(28-18-7-5-16(6-8-18)23(25)26)24(31)29-35(32,33)20-11-30(3)13-27-20/h5-13,21,28H,4H2,1-3H3,(H3,25,26)(H,29,31)/t21-/m1/s1.
What are the key properties of (2R)-2-(4-carbamimidoylanilino)-2-(7-ethyl-3-methyl-1-benzofuran-5-yl)-N-(1-methylimidazol-4-yl)sulfonylacetamide?
(2R)-2-(4-carbamimidoylanilino)-2-(7-ethyl-3-methyl-1-benzofuran-5-yl)-N-(1-methylimidazol-4-yl)sulfonylacetamide has a molecular weight of 494.58 g/mol, XLogP of 2.98, 8 rotatable bonds, 4 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for (2R)-2-(4-carbamimidoylanilino)-2-(7-ethyl-3-methyl-1-benzofuran-5-yl)-N-(1-methylimidazol-4-yl)sulfonylacetamide is sourced from PubChem (CID 11329402), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).