1-benzoyl-4-(4-but-2-ynoxyphenyl)sulfonyl-N-hydroxy-1,4-diazepane-5-carboxamide

C23H25N3O6S — CID 22644965

IUPAC1-benzoyl-4-(4-but-2-ynoxyphenyl)sulfonyl-N-hydroxy-1,4-diazepane-5-carboxamide
SMILESCC#CCOc1ccc(S(=O)(=O)N2CCN(C(=O)c3ccccc3)CCC2C(=O)NO)cc1
InChIInChI=1S/C23H25N3O6S/c1-2-3-17-32-19-9-11-20(12-10-19)33(30,31)26-16-15-25(14-13-21(26)22(27)24-29)23(28)18-7-5-4-6-8-18/h4-12,21,29H,13-17H2,1H3,(H,24,27)
InChIKeyCCGWFLCBYDXLBZ-UHFFFAOYSA-N
MW471.54 g/mol
LogP1.50
Rot. Bonds6

About 1-benzoyl-4-(4-but-2-ynoxyphenyl)sulfonyl-N-hydroxy-1,4-diazepane-5-carboxamide

1-benzoyl-4-(4-but-2-ynoxyphenyl)sulfonyl-N-hydroxy-1,4-diazepane-5-carboxamide (PubChem CID 22644965) has the molecular formula C23H25N3O6S and a molecular weight of 471.54 g/mol. Its IUPAC name is 1-benzoyl-4-(4-but-2-ynoxyphenyl)sulfonyl-N-hydroxy-1,4-diazepane-5-carboxamide.

Molecular Properties

Compound Name1-benzoyl-4-(4-but-2-ynoxyphenyl)sulfonyl-N-hydroxy-1,4-diazepane-5-carboxamide
PubChem CID22644965
Molecular FormulaC23H25N3O6S
Molecular Weight471.54 g/mol
Exact Mass471.15
IUPAC Name1-benzoyl-4-(4-but-2-ynoxyphenyl)sulfonyl-N-hydroxy-1,4-diazepane-5-carboxamide
SMILESCC#CCOc1ccc(S(=O)(=O)N2CCN(C(=O)c3ccccc3)CCC2C(=O)NO)cc1
InChIInChI=1S/C23H25N3O6S/c1-2-3-17-32-19-9-11-20(12-10-19)33(30,31)26-16-15-25(14-13-21(26)22(27)24-29)23(28)18-7-5-4-6-8-18/h4-12,21,29H,13-17H2,1H3,(H,24,27)
InChIKeyCCGWFLCBYDXLBZ-UHFFFAOYSA-N
XLogP1.50
TPSA116.25 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500471.54
LogP ≤ 51.50
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'hydroxamic_acid', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}, {'alert_name': 'triple_bond', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 1-benzoyl-4-(4-but-2-ynoxyphenyl)sulfonyl-N-hydroxy-1,4-diazepane-5-carboxamide?
The IUPAC name of 1-benzoyl-4-(4-but-2-ynoxyphenyl)sulfonyl-N-hydroxy-1,4-diazepane-5-carboxamide (CID 22644965) is 1-benzoyl-4-(4-but-2-ynoxyphenyl)sulfonyl-N-hydroxy-1,4-diazepane-5-carboxamide.
What is the SMILES notation for 1-benzoyl-4-(4-but-2-ynoxyphenyl)sulfonyl-N-hydroxy-1,4-diazepane-5-carboxamide?
The canonical SMILES for 1-benzoyl-4-(4-but-2-ynoxyphenyl)sulfonyl-N-hydroxy-1,4-diazepane-5-carboxamide is CC#CCOc1ccc(S(=O)(=O)N2CCN(C(=O)c3ccccc3)CCC2C(=O)NO)cc1.
What is the InChIKey of 1-benzoyl-4-(4-but-2-ynoxyphenyl)sulfonyl-N-hydroxy-1,4-diazepane-5-carboxamide?
The InChIKey is CCGWFLCBYDXLBZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H25N3O6S/c1-2-3-17-32-19-9-11-20(12-10-19)33(30,31)26-16-15-25(14-13-21(26)22(27)24-29)23(28)18-7-5-4-6-8-18/h4-12,21,29H,13-17H2,1H3,(H,24,27).
What are the key properties of 1-benzoyl-4-(4-but-2-ynoxyphenyl)sulfonyl-N-hydroxy-1,4-diazepane-5-carboxamide?
1-benzoyl-4-(4-but-2-ynoxyphenyl)sulfonyl-N-hydroxy-1,4-diazepane-5-carboxamide has a molecular weight of 471.54 g/mol, XLogP of 1.50, 6 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1-benzoyl-4-(4-but-2-ynoxyphenyl)sulfonyl-N-hydroxy-1,4-diazepane-5-carboxamide is sourced from PubChem (CID 22644965), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).