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

C23H25N3O6S — CID 10183755

IUPAC4-benzoyl-1-(4-but-2-ynoxyphenyl)sulfonyl-N-hydroxy-1,4-diazepane-2-carboxamide
SMILESCC#CCOc1ccc(S(=O)(=O)N2CCCN(C(=O)c3ccccc3)CC2C(=O)NO)cc1
InChIInChI=1S/C23H25N3O6S/c1-2-3-16-32-19-10-12-20(13-11-19)33(30,31)26-15-7-14-25(17-21(26)22(27)24-29)23(28)18-8-5-4-6-9-18/h4-6,8-13,21,29H,7,14-17H2,1H3,(H,24,27)
InChIKeySMRKDKVRUIEVHG-UHFFFAOYSA-N
MW471.54 g/mol
LogP1.50
Rot. Bonds6

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

4-benzoyl-1-(4-but-2-ynoxyphenyl)sulfonyl-N-hydroxy-1,4-diazepane-2-carboxamide (PubChem CID 10183755) has the molecular formula C23H25N3O6S and a molecular weight of 471.54 g/mol. Its IUPAC name is 4-benzoyl-1-(4-but-2-ynoxyphenyl)sulfonyl-N-hydroxy-1,4-diazepane-2-carboxamide.

Molecular Properties

Compound Name4-benzoyl-1-(4-but-2-ynoxyphenyl)sulfonyl-N-hydroxy-1,4-diazepane-2-carboxamide
PubChem CID10183755
Molecular FormulaC23H25N3O6S
Molecular Weight471.54 g/mol
Exact Mass471.15
IUPAC Name4-benzoyl-1-(4-but-2-ynoxyphenyl)sulfonyl-N-hydroxy-1,4-diazepane-2-carboxamide
SMILESCC#CCOc1ccc(S(=O)(=O)N2CCCN(C(=O)c3ccccc3)CC2C(=O)NO)cc1
InChIInChI=1S/C23H25N3O6S/c1-2-3-16-32-19-10-12-20(13-11-19)33(30,31)26-15-7-14-25(17-21(26)22(27)24-29)23(28)18-8-5-4-6-9-18/h4-6,8-13,21,29H,7,14-17H2,1H3,(H,24,27)
InChIKeySMRKDKVRUIEVHG-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'}

Analyze 4-benzoyl-1-(4-but-2-ynoxyphenyl)sulfonyl-N-hydroxy-1,4-diazepane-2-carboxamide with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of 4-benzoyl-1-(4-but-2-ynoxyphenyl)sulfonyl-N-hydroxy-1,4-diazepane-2-carboxamide?
The IUPAC name of 4-benzoyl-1-(4-but-2-ynoxyphenyl)sulfonyl-N-hydroxy-1,4-diazepane-2-carboxamide (CID 10183755) is 4-benzoyl-1-(4-but-2-ynoxyphenyl)sulfonyl-N-hydroxy-1,4-diazepane-2-carboxamide.
What is the SMILES notation for 4-benzoyl-1-(4-but-2-ynoxyphenyl)sulfonyl-N-hydroxy-1,4-diazepane-2-carboxamide?
The canonical SMILES for 4-benzoyl-1-(4-but-2-ynoxyphenyl)sulfonyl-N-hydroxy-1,4-diazepane-2-carboxamide is CC#CCOc1ccc(S(=O)(=O)N2CCCN(C(=O)c3ccccc3)CC2C(=O)NO)cc1.
What is the InChIKey of 4-benzoyl-1-(4-but-2-ynoxyphenyl)sulfonyl-N-hydroxy-1,4-diazepane-2-carboxamide?
The InChIKey is SMRKDKVRUIEVHG-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H25N3O6S/c1-2-3-16-32-19-10-12-20(13-11-19)33(30,31)26-15-7-14-25(17-21(26)22(27)24-29)23(28)18-8-5-4-6-9-18/h4-6,8-13,21,29H,7,14-17H2,1H3,(H,24,27).
What are the key properties of 4-benzoyl-1-(4-but-2-ynoxyphenyl)sulfonyl-N-hydroxy-1,4-diazepane-2-carboxamide?
4-benzoyl-1-(4-but-2-ynoxyphenyl)sulfonyl-N-hydroxy-1,4-diazepane-2-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 4-benzoyl-1-(4-but-2-ynoxyphenyl)sulfonyl-N-hydroxy-1,4-diazepane-2-carboxamide is sourced from PubChem (CID 10183755), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).