2-(4-but-2-ynoxyphenyl)sulfonyl-N-hydroxy-1,4-thiazepane-3-carboxamide

C16H20N2O5S2 — CID 139930585

IUPAC2-(4-but-2-ynoxyphenyl)sulfonyl-N-hydroxy-1,4-thiazepane-3-carboxamide
SMILESCC#CCOc1ccc(S(=O)(=O)C2SCCCNC2C(=O)NO)cc1
InChIInChI=1S/C16H20N2O5S2/c1-2-3-10-23-12-5-7-13(8-6-12)25(21,22)16-14(15(19)18-20)17-9-4-11-24-16/h5-8,14,16-17,20H,4,9-11H2,1H3,(H,18,19)
InChIKeyMRFJHSSKPNYDBS-UHFFFAOYSA-N
MW384.48 g/mol
LogP0.79
Rot. Bonds5

About 2-(4-but-2-ynoxyphenyl)sulfonyl-N-hydroxy-1,4-thiazepane-3-carboxamide

2-(4-but-2-ynoxyphenyl)sulfonyl-N-hydroxy-1,4-thiazepane-3-carboxamide (PubChem CID 139930585) has the molecular formula C16H20N2O5S2 and a molecular weight of 384.48 g/mol. Its IUPAC name is 2-(4-but-2-ynoxyphenyl)sulfonyl-N-hydroxy-1,4-thiazepane-3-carboxamide.

Molecular Properties

Compound Name2-(4-but-2-ynoxyphenyl)sulfonyl-N-hydroxy-1,4-thiazepane-3-carboxamide
PubChem CID139930585
Molecular FormulaC16H20N2O5S2
Molecular Weight384.48 g/mol
Exact Mass384.08
IUPAC Name2-(4-but-2-ynoxyphenyl)sulfonyl-N-hydroxy-1,4-thiazepane-3-carboxamide
SMILESCC#CCOc1ccc(S(=O)(=O)C2SCCCNC2C(=O)NO)cc1
InChIInChI=1S/C16H20N2O5S2/c1-2-3-10-23-12-5-7-13(8-6-12)25(21,22)16-14(15(19)18-20)17-9-4-11-24-16/h5-8,14,16-17,20H,4,9-11H2,1H3,(H,18,19)
InChIKeyMRFJHSSKPNYDBS-UHFFFAOYSA-N
XLogP0.79
TPSA104.73 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500384.48
LogP ≤ 50.79
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 107

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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Related Compounds

2-(4-but-2-ynoxyphenyl)sulfonyl-N-hydroxy-1-thia-4-azaspiro[5.5]undecane-5-carboxamide
CID 139930615
(3S,5S)-4-(4-but-2-ynoxyphenyl)sulfonyl-N-hydroxy-2,2,5-trimethylthiomorpholine-3-carboxamide
CID 57093799
(2R,3S,4S,5S)-1-(4-but-2-ynoxyphenyl)sulfonyl-N,4,5-trihydroxy-3-methoxypiperidine-2-carboxamide
CID 58612346
cis-(1S,2R)-2-[(4-but-2-ynoxyphenyl)sulfonylamino]cyclopentane-1-carboxylic acid
CID 70215750
cyclohexyl N-(4-but-2-ynoxyphenyl)sulfonylcarbamate
CID 57164735
3-(4-but-2-ynoxyphenyl)sulfonylcyclopentane-1-thiol
CID 25138255
4-but-2-ynoxybenzenesulfonyl chloride
CID 11195928
2-[(4-but-2-ynoxyphenyl)sulfonyl-methylamino]-N-hydroxy-3-methylsulfanylbutanamide
CID 10271493
4-(4-but-2-ynoxyphenyl)sulfonyl-1-(cyclobutanecarbonyl)-N-hydroxy-3,5-dihydro-2H-1,4-benzodiazepine-3-carboxamide
CID 151544654
(3S)-4-(4-but-2-ynoxyphenyl)sulfonyl-N,2,2-trimethylthiomorpholine-3-carboxamide
CID 58412567
4-(4-but-2-ynoxyphenyl)sulfonyl-N-hydroxy-1-(4-methylphenyl)sulfonyl-3,5-dihydro-2H-1,4-benzodiazepine-3-carboxamide
CID 150192604
4-(4-but-2-ynoxyphenyl)sulfonyl-N-hydroxy-1-(pyrrolidine-1-carbonyl)piperidine-4-carboxamide
CID 23513886

Frequently Asked Questions

What is the IUPAC name of 2-(4-but-2-ynoxyphenyl)sulfonyl-N-hydroxy-1,4-thiazepane-3-carboxamide?
The IUPAC name of 2-(4-but-2-ynoxyphenyl)sulfonyl-N-hydroxy-1,4-thiazepane-3-carboxamide (CID 139930585) is 2-(4-but-2-ynoxyphenyl)sulfonyl-N-hydroxy-1,4-thiazepane-3-carboxamide.
What is the SMILES notation for 2-(4-but-2-ynoxyphenyl)sulfonyl-N-hydroxy-1,4-thiazepane-3-carboxamide?
The canonical SMILES for 2-(4-but-2-ynoxyphenyl)sulfonyl-N-hydroxy-1,4-thiazepane-3-carboxamide is CC#CCOc1ccc(S(=O)(=O)C2SCCCNC2C(=O)NO)cc1.
What is the InChIKey of 2-(4-but-2-ynoxyphenyl)sulfonyl-N-hydroxy-1,4-thiazepane-3-carboxamide?
The InChIKey is MRFJHSSKPNYDBS-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H20N2O5S2/c1-2-3-10-23-12-5-7-13(8-6-12)25(21,22)16-14(15(19)18-20)17-9-4-11-24-16/h5-8,14,16-17,20H,4,9-11H2,1H3,(H,18,19).
What are the key properties of 2-(4-but-2-ynoxyphenyl)sulfonyl-N-hydroxy-1,4-thiazepane-3-carboxamide?
2-(4-but-2-ynoxyphenyl)sulfonyl-N-hydroxy-1,4-thiazepane-3-carboxamide has a molecular weight of 384.48 g/mol, XLogP of 0.79, 5 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(4-but-2-ynoxyphenyl)sulfonyl-N-hydroxy-1,4-thiazepane-3-carboxamide is sourced from PubChem (CID 139930585), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).