(3S)-4-[4-(but-2-ynylamino)phenyl]sulfonyl-N-hydroxy-2,2-dimethylthiomorpholine-3-carboxamide

C17H23N3O4S2 — CID 24860428

IUPAC(3S)-4-[4-(but-2-ynylamino)phenyl]sulfonyl-N-hydroxy-2,2-dimethylthiomorpholine-3-carboxamide
SMILESCC#CCNc1ccc(S(=O)(=O)N2CCSC(C)(C)[C@@H]2C(=O)NO)cc1
InChIInChI=1S/C17H23N3O4S2/c1-4-5-10-18-13-6-8-14(9-7-13)26(23,24)20-11-12-25-17(2,3)15(20)16(21)19-22/h6-9,15,18,22H,10-12H2,1-3H3,(H,19,21)/t15-/m0/s1
InChIKeyYLRFPZVTHHHQAF-HNNXBMFYSA-N
MW397.52 g/mol
LogP1.51
Rot. Bonds5

About (3S)-4-[4-(but-2-ynylamino)phenyl]sulfonyl-N-hydroxy-2,2-dimethylthiomorpholine-3-carboxamide

(3S)-4-[4-(but-2-ynylamino)phenyl]sulfonyl-N-hydroxy-2,2-dimethylthiomorpholine-3-carboxamide (PubChem CID 24860428) has the molecular formula C17H23N3O4S2 and a molecular weight of 397.52 g/mol. Its IUPAC name is (3S)-4-[4-(but-2-ynylamino)phenyl]sulfonyl-N-hydroxy-2,2-dimethylthiomorpholine-3-carboxamide.

Molecular Properties

Compound Name(3S)-4-[4-(but-2-ynylamino)phenyl]sulfonyl-N-hydroxy-2,2-dimethylthiomorpholine-3-carboxamide
PubChem CID24860428
Molecular FormulaC17H23N3O4S2
Molecular Weight397.52 g/mol
Exact Mass397.11
IUPAC Name(3S)-4-[4-(but-2-ynylamino)phenyl]sulfonyl-N-hydroxy-2,2-dimethylthiomorpholine-3-carboxamide
SMILESCC#CCNc1ccc(S(=O)(=O)N2CCSC(C)(C)[C@@H]2C(=O)NO)cc1
InChIInChI=1S/C17H23N3O4S2/c1-4-5-10-18-13-6-8-14(9-7-13)26(23,24)20-11-12-25-17(2,3)15(20)16(21)19-22/h6-9,15,18,22H,10-12H2,1-3H3,(H,19,21)/t15-/m0/s1
InChIKeyYLRFPZVTHHHQAF-HNNXBMFYSA-N
XLogP1.51
TPSA98.74 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500397.52
LogP ≤ 51.51
H-Bond Donors ≤ 53
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-ynylamino)phenyl]sulfonyl-N-hydroxy-2,2-dimethylthiomorpholine-3-carboxamide?
The IUPAC name of (3S)-4-[4-(but-2-ynylamino)phenyl]sulfonyl-N-hydroxy-2,2-dimethylthiomorpholine-3-carboxamide (CID 24860428) is (3S)-4-[4-(but-2-ynylamino)phenyl]sulfonyl-N-hydroxy-2,2-dimethylthiomorpholine-3-carboxamide.
What is the SMILES notation for (3S)-4-[4-(but-2-ynylamino)phenyl]sulfonyl-N-hydroxy-2,2-dimethylthiomorpholine-3-carboxamide?
The canonical SMILES for (3S)-4-[4-(but-2-ynylamino)phenyl]sulfonyl-N-hydroxy-2,2-dimethylthiomorpholine-3-carboxamide is CC#CCNc1ccc(S(=O)(=O)N2CCSC(C)(C)[C@@H]2C(=O)NO)cc1.
What is the InChIKey of (3S)-4-[4-(but-2-ynylamino)phenyl]sulfonyl-N-hydroxy-2,2-dimethylthiomorpholine-3-carboxamide?
The InChIKey is YLRFPZVTHHHQAF-HNNXBMFYSA-N. The full InChI is InChI=1S/C17H23N3O4S2/c1-4-5-10-18-13-6-8-14(9-7-13)26(23,24)20-11-12-25-17(2,3)15(20)16(21)19-22/h6-9,15,18,22H,10-12H2,1-3H3,(H,19,21)/t15-/m0/s1.
What are the key properties of (3S)-4-[4-(but-2-ynylamino)phenyl]sulfonyl-N-hydroxy-2,2-dimethylthiomorpholine-3-carboxamide?
(3S)-4-[4-(but-2-ynylamino)phenyl]sulfonyl-N-hydroxy-2,2-dimethylthiomorpholine-3-carboxamide has a molecular weight of 397.52 g/mol, XLogP of 1.51, 5 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (3S)-4-[4-(but-2-ynylamino)phenyl]sulfonyl-N-hydroxy-2,2-dimethylthiomorpholine-3-carboxamide is sourced from PubChem (CID 24860428), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).