2-(4-benzhydrylsulfonyl-2-oxopiperazin-1-yl)-N-[(4-carbamimidoylphenyl)methyl]acetamide

C27H29N5O4S — CID 57104254

IUPAC2-(4-benzhydrylsulfonyl-2-oxopiperazin-1-yl)-N-[(4-carbamimidoylphenyl)methyl]acetamide
SMILES[H]/N=C(\N)c1ccc(CNC(=O)CN2CCN(S(=O)(=O)C(c3ccccc3)c3ccccc3)CC2=O)cc1
InChIInChI=1S/C27H29N5O4S/c28-27(29)23-13-11-20(12-14-23)17-30-24(33)18-31-15-16-32(19-25(31)34)37(35,36)26(21-7-3-1-4-8-21)22-9-5-2-6-10-22/h1-14,26H,15-19H2,(H3,28,29)(H,30,33)
InChIKeyLTXIGNPLSOBQMV-UHFFFAOYSA-N
MW519.63 g/mol
LogP1.85
Rot. Bonds9

About 2-(4-benzhydrylsulfonyl-2-oxopiperazin-1-yl)-N-[(4-carbamimidoylphenyl)methyl]acetamide

2-(4-benzhydrylsulfonyl-2-oxopiperazin-1-yl)-N-[(4-carbamimidoylphenyl)methyl]acetamide (PubChem CID 57104254) has the molecular formula C27H29N5O4S and a molecular weight of 519.63 g/mol. Its IUPAC name is 2-(4-benzhydrylsulfonyl-2-oxopiperazin-1-yl)-N-[(4-carbamimidoylphenyl)methyl]acetamide.

Molecular Properties

Compound Name2-(4-benzhydrylsulfonyl-2-oxopiperazin-1-yl)-N-[(4-carbamimidoylphenyl)methyl]acetamide
PubChem CID57104254
Molecular FormulaC27H29N5O4S
Molecular Weight519.63 g/mol
Exact Mass519.19
IUPAC Name2-(4-benzhydrylsulfonyl-2-oxopiperazin-1-yl)-N-[(4-carbamimidoylphenyl)methyl]acetamide
SMILES[H]/N=C(\N)c1ccc(CNC(=O)CN2CCN(S(=O)(=O)C(c3ccccc3)c3ccccc3)CC2=O)cc1
InChIInChI=1S/C27H29N5O4S/c28-27(29)23-13-11-20(12-14-23)17-30-24(33)18-31-15-16-32(19-25(31)34)37(35,36)26(21-7-3-1-4-8-21)22-9-5-2-6-10-22/h1-14,26H,15-19H2,(H3,28,29)(H,30,33)
InChIKeyLTXIGNPLSOBQMV-UHFFFAOYSA-N
XLogP1.85
TPSA136.66 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds9
Heavy Atoms37
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500519.63
LogP ≤ 51.85
H-Bond Donors ≤ 53
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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Frequently Asked Questions

What is the IUPAC name of 2-(4-benzhydrylsulfonyl-2-oxopiperazin-1-yl)-N-[(4-carbamimidoylphenyl)methyl]acetamide?
The IUPAC name of 2-(4-benzhydrylsulfonyl-2-oxopiperazin-1-yl)-N-[(4-carbamimidoylphenyl)methyl]acetamide (CID 57104254) is 2-(4-benzhydrylsulfonyl-2-oxopiperazin-1-yl)-N-[(4-carbamimidoylphenyl)methyl]acetamide.
What is the SMILES notation for 2-(4-benzhydrylsulfonyl-2-oxopiperazin-1-yl)-N-[(4-carbamimidoylphenyl)methyl]acetamide?
The canonical SMILES for 2-(4-benzhydrylsulfonyl-2-oxopiperazin-1-yl)-N-[(4-carbamimidoylphenyl)methyl]acetamide is [H]/N=C(\N)c1ccc(CNC(=O)CN2CCN(S(=O)(=O)C(c3ccccc3)c3ccccc3)CC2=O)cc1.
What is the InChIKey of 2-(4-benzhydrylsulfonyl-2-oxopiperazin-1-yl)-N-[(4-carbamimidoylphenyl)methyl]acetamide?
The InChIKey is LTXIGNPLSOBQMV-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H29N5O4S/c28-27(29)23-13-11-20(12-14-23)17-30-24(33)18-31-15-16-32(19-25(31)34)37(35,36)26(21-7-3-1-4-8-21)22-9-5-2-6-10-22/h1-14,26H,15-19H2,(H3,28,29)(H,30,33).
What are the key properties of 2-(4-benzhydrylsulfonyl-2-oxopiperazin-1-yl)-N-[(4-carbamimidoylphenyl)methyl]acetamide?
2-(4-benzhydrylsulfonyl-2-oxopiperazin-1-yl)-N-[(4-carbamimidoylphenyl)methyl]acetamide has a molecular weight of 519.63 g/mol, XLogP of 1.85, 9 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(4-benzhydrylsulfonyl-2-oxopiperazin-1-yl)-N-[(4-carbamimidoylphenyl)methyl]acetamide is sourced from PubChem (CID 57104254), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).