2-amino-N-[4-(N-methylsulfonyl-C-pyrrolidin-1-ylcarbonimidoyl)phenyl]-2-phenylacetamide

C20H24N4O3S — CID 69490474

IUPAC2-amino-N-[4-(N-methylsulfonyl-C-pyrrolidin-1-ylcarbonimidoyl)phenyl]-2-phenylacetamide
SMILESCS(=O)(=O)N=C(c1ccc(NC(=O)C(N)c2ccccc2)cc1)N1CCCC1
InChIInChI=1S/C20H24N4O3S/c1-28(26,27)23-19(24-13-5-6-14-24)16-9-11-17(12-10-16)22-20(25)18(21)15-7-3-2-4-8-15/h2-4,7-12,18H,5-6,13-14,21H2,1H3,(H,22,25)
InChIKeyAYFYDBSXSSXSGU-UHFFFAOYSA-N
MW400.50 g/mol
LogP2.13
Rot. Bonds5

About 2-amino-N-[4-(N-methylsulfonyl-C-pyrrolidin-1-ylcarbonimidoyl)phenyl]-2-phenylacetamide

2-amino-N-[4-(N-methylsulfonyl-C-pyrrolidin-1-ylcarbonimidoyl)phenyl]-2-phenylacetamide (PubChem CID 69490474) has the molecular formula C20H24N4O3S and a molecular weight of 400.50 g/mol. Its IUPAC name is 2-amino-N-[4-(N-methylsulfonyl-C-pyrrolidin-1-ylcarbonimidoyl)phenyl]-2-phenylacetamide.

Molecular Properties

Compound Name2-amino-N-[4-(N-methylsulfonyl-C-pyrrolidin-1-ylcarbonimidoyl)phenyl]-2-phenylacetamide
PubChem CID69490474
Molecular FormulaC20H24N4O3S
Molecular Weight400.50 g/mol
Exact Mass400.16
IUPAC Name2-amino-N-[4-(N-methylsulfonyl-C-pyrrolidin-1-ylcarbonimidoyl)phenyl]-2-phenylacetamide
SMILESCS(=O)(=O)N=C(c1ccc(NC(=O)C(N)c2ccccc2)cc1)N1CCCC1
InChIInChI=1S/C20H24N4O3S/c1-28(26,27)23-19(24-13-5-6-14-24)16-9-11-17(12-10-16)22-20(25)18(21)15-7-3-2-4-8-15/h2-4,7-12,18H,5-6,13-14,21H2,1H3,(H,22,25)
InChIKeyAYFYDBSXSSXSGU-UHFFFAOYSA-N
XLogP2.13
TPSA104.86 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500400.50
LogP ≤ 52.13
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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 2-amino-N-[4-(N-methylsulfonyl-C-pyrrolidin-1-ylcarbonimidoyl)phenyl]-2-phenylacetamide?
The IUPAC name of 2-amino-N-[4-(N-methylsulfonyl-C-pyrrolidin-1-ylcarbonimidoyl)phenyl]-2-phenylacetamide (CID 69490474) is 2-amino-N-[4-(N-methylsulfonyl-C-pyrrolidin-1-ylcarbonimidoyl)phenyl]-2-phenylacetamide.
What is the SMILES notation for 2-amino-N-[4-(N-methylsulfonyl-C-pyrrolidin-1-ylcarbonimidoyl)phenyl]-2-phenylacetamide?
The canonical SMILES for 2-amino-N-[4-(N-methylsulfonyl-C-pyrrolidin-1-ylcarbonimidoyl)phenyl]-2-phenylacetamide is CS(=O)(=O)N=C(c1ccc(NC(=O)C(N)c2ccccc2)cc1)N1CCCC1.
What is the InChIKey of 2-amino-N-[4-(N-methylsulfonyl-C-pyrrolidin-1-ylcarbonimidoyl)phenyl]-2-phenylacetamide?
The InChIKey is AYFYDBSXSSXSGU-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H24N4O3S/c1-28(26,27)23-19(24-13-5-6-14-24)16-9-11-17(12-10-16)22-20(25)18(21)15-7-3-2-4-8-15/h2-4,7-12,18H,5-6,13-14,21H2,1H3,(H,22,25).
What are the key properties of 2-amino-N-[4-(N-methylsulfonyl-C-pyrrolidin-1-ylcarbonimidoyl)phenyl]-2-phenylacetamide?
2-amino-N-[4-(N-methylsulfonyl-C-pyrrolidin-1-ylcarbonimidoyl)phenyl]-2-phenylacetamide has a molecular weight of 400.50 g/mol, XLogP of 2.13, 5 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-amino-N-[4-(N-methylsulfonyl-C-pyrrolidin-1-ylcarbonimidoyl)phenyl]-2-phenylacetamide is sourced from PubChem (CID 69490474), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).