(3S)-4-(4-but-2-ynoxyphenyl)sulfonyl-N-hydroxy-2,2-dimethylthiomorpholine-3-carboxamide

C17H22N2O5S2 — CID 5288615

IUPAC(3S)-4-(4-but-2-ynoxyphenyl)sulfonyl-N-hydroxy-2,2-dimethylthiomorpholine-3-carboxamide
SMILESCC#CCOc1ccc(S(=O)(=O)N2CCSC(C)(C)[C@@H]2C(=O)NO)cc1
InChIInChI=1S/C17H22N2O5S2/c1-4-5-11-24-13-6-8-14(9-7-13)26(22,23)19-10-12-25-17(2,3)15(19)16(20)18-21/h6-9,15,21H,10-12H2,1-3H3,(H,18,20)/t15-/m0/s1
InChIKeyCVZIHNYAZLXRRS-HNNXBMFYSA-N
MW398.51 g/mol
LogP1.48
Rot. Bonds5

About (3S)-4-(4-but-2-ynoxyphenyl)sulfonyl-N-hydroxy-2,2-dimethylthiomorpholine-3-carboxamide

(3S)-4-(4-but-2-ynoxyphenyl)sulfonyl-N-hydroxy-2,2-dimethylthiomorpholine-3-carboxamide (PubChem CID 5288615) has the molecular formula C17H22N2O5S2 and a molecular weight of 398.51 g/mol. Its IUPAC name is (3S)-4-(4-but-2-ynoxyphenyl)sulfonyl-N-hydroxy-2,2-dimethylthiomorpholine-3-carboxamide.

Molecular Properties

Compound Name(3S)-4-(4-but-2-ynoxyphenyl)sulfonyl-N-hydroxy-2,2-dimethylthiomorpholine-3-carboxamide
PubChem CID5288615
Molecular FormulaC17H22N2O5S2
Molecular Weight398.51 g/mol
Exact Mass398.10
IUPAC Name(3S)-4-(4-but-2-ynoxyphenyl)sulfonyl-N-hydroxy-2,2-dimethylthiomorpholine-3-carboxamide
SMILESCC#CCOc1ccc(S(=O)(=O)N2CCSC(C)(C)[C@@H]2C(=O)NO)cc1
InChIInChI=1S/C17H22N2O5S2/c1-4-5-11-24-13-6-8-14(9-7-13)26(22,23)19-10-12-25-17(2,3)15(19)16(20)18-21/h6-9,15,21H,10-12H2,1-3H3,(H,18,20)/t15-/m0/s1
InChIKeyCVZIHNYAZLXRRS-HNNXBMFYSA-N
XLogP1.48
TPSA95.94 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500398.51
LogP ≤ 51.48
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 (3S)-4-(4-but-2-ynoxyphenyl)sulfonyl-N-hydroxy-2,2-dimethylthiomorpholine-3-carboxamide?
The IUPAC name of (3S)-4-(4-but-2-ynoxyphenyl)sulfonyl-N-hydroxy-2,2-dimethylthiomorpholine-3-carboxamide (CID 5288615) is (3S)-4-(4-but-2-ynoxyphenyl)sulfonyl-N-hydroxy-2,2-dimethylthiomorpholine-3-carboxamide.
What is the SMILES notation for (3S)-4-(4-but-2-ynoxyphenyl)sulfonyl-N-hydroxy-2,2-dimethylthiomorpholine-3-carboxamide?
The canonical SMILES for (3S)-4-(4-but-2-ynoxyphenyl)sulfonyl-N-hydroxy-2,2-dimethylthiomorpholine-3-carboxamide is CC#CCOc1ccc(S(=O)(=O)N2CCSC(C)(C)[C@@H]2C(=O)NO)cc1.
What is the InChIKey of (3S)-4-(4-but-2-ynoxyphenyl)sulfonyl-N-hydroxy-2,2-dimethylthiomorpholine-3-carboxamide?
The InChIKey is CVZIHNYAZLXRRS-HNNXBMFYSA-N. The full InChI is InChI=1S/C17H22N2O5S2/c1-4-5-11-24-13-6-8-14(9-7-13)26(22,23)19-10-12-25-17(2,3)15(19)16(20)18-21/h6-9,15,21H,10-12H2,1-3H3,(H,18,20)/t15-/m0/s1.
What are the key properties of (3S)-4-(4-but-2-ynoxyphenyl)sulfonyl-N-hydroxy-2,2-dimethylthiomorpholine-3-carboxamide?
(3S)-4-(4-but-2-ynoxyphenyl)sulfonyl-N-hydroxy-2,2-dimethylthiomorpholine-3-carboxamide has a molecular weight of 398.51 g/mol, XLogP of 1.48, 5 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (3S)-4-(4-but-2-ynoxyphenyl)sulfonyl-N-hydroxy-2,2-dimethylthiomorpholine-3-carboxamide is sourced from PubChem (CID 5288615), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).