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

C17H23N3O5S2 — CID 6102708

IUPAC(3S)-4-[4-(4-aminobut-2-ynoxy)phenyl]sulfonyl-N-hydroxy-2,2-dimethylthiomorpholine-3-carboxamide
SMILESCC1(C)SCCN(S(=O)(=O)c2ccc(OCC#CCN)cc2)[C@H]1C(=O)NO
InChIInChI=1S/C17H23N3O5S2/c1-17(2)15(16(21)19-22)20(10-12-26-17)27(23,24)14-7-5-13(6-8-14)25-11-4-3-9-18/h5-8,15,22H,9-12,18H2,1-2H3,(H,19,21)/t15-/m0/s1
InChIKeyAANXPIMDONQTQF-HNNXBMFYSA-N
MW413.52 g/mol
LogP0.42
Rot. Bonds5

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

(3S)-4-[4-(4-aminobut-2-ynoxy)phenyl]sulfonyl-N-hydroxy-2,2-dimethylthiomorpholine-3-carboxamide (PubChem CID 6102708) has the molecular formula C17H23N3O5S2 and a molecular weight of 413.52 g/mol. Its IUPAC name is (3S)-4-[4-(4-aminobut-2-ynoxy)phenyl]sulfonyl-N-hydroxy-2,2-dimethylthiomorpholine-3-carboxamide.

Molecular Properties

Compound Name(3S)-4-[4-(4-aminobut-2-ynoxy)phenyl]sulfonyl-N-hydroxy-2,2-dimethylthiomorpholine-3-carboxamide
PubChem CID6102708
Molecular FormulaC17H23N3O5S2
Molecular Weight413.52 g/mol
Exact Mass413.11
IUPAC Name(3S)-4-[4-(4-aminobut-2-ynoxy)phenyl]sulfonyl-N-hydroxy-2,2-dimethylthiomorpholine-3-carboxamide
SMILESCC1(C)SCCN(S(=O)(=O)c2ccc(OCC#CCN)cc2)[C@H]1C(=O)NO
InChIInChI=1S/C17H23N3O5S2/c1-17(2)15(16(21)19-22)20(10-12-26-17)27(23,24)14-7-5-13(6-8-14)25-11-4-3-9-18/h5-8,15,22H,9-12,18H2,1-2H3,(H,19,21)/t15-/m0/s1
InChIKeyAANXPIMDONQTQF-HNNXBMFYSA-N
XLogP0.42
TPSA121.96 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500413.52
LogP ≤ 50.42
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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Frequently Asked Questions

What is the IUPAC name of (3S)-4-[4-(4-aminobut-2-ynoxy)phenyl]sulfonyl-N-hydroxy-2,2-dimethylthiomorpholine-3-carboxamide?
The IUPAC name of (3S)-4-[4-(4-aminobut-2-ynoxy)phenyl]sulfonyl-N-hydroxy-2,2-dimethylthiomorpholine-3-carboxamide (CID 6102708) is (3S)-4-[4-(4-aminobut-2-ynoxy)phenyl]sulfonyl-N-hydroxy-2,2-dimethylthiomorpholine-3-carboxamide.
What is the SMILES notation for (3S)-4-[4-(4-aminobut-2-ynoxy)phenyl]sulfonyl-N-hydroxy-2,2-dimethylthiomorpholine-3-carboxamide?
The canonical SMILES for (3S)-4-[4-(4-aminobut-2-ynoxy)phenyl]sulfonyl-N-hydroxy-2,2-dimethylthiomorpholine-3-carboxamide is CC1(C)SCCN(S(=O)(=O)c2ccc(OCC#CCN)cc2)[C@H]1C(=O)NO.
What is the InChIKey of (3S)-4-[4-(4-aminobut-2-ynoxy)phenyl]sulfonyl-N-hydroxy-2,2-dimethylthiomorpholine-3-carboxamide?
The InChIKey is AANXPIMDONQTQF-HNNXBMFYSA-N. The full InChI is InChI=1S/C17H23N3O5S2/c1-17(2)15(16(21)19-22)20(10-12-26-17)27(23,24)14-7-5-13(6-8-14)25-11-4-3-9-18/h5-8,15,22H,9-12,18H2,1-2H3,(H,19,21)/t15-/m0/s1.
What are the key properties of (3S)-4-[4-(4-aminobut-2-ynoxy)phenyl]sulfonyl-N-hydroxy-2,2-dimethylthiomorpholine-3-carboxamide?
(3S)-4-[4-(4-aminobut-2-ynoxy)phenyl]sulfonyl-N-hydroxy-2,2-dimethylthiomorpholine-3-carboxamide has a molecular weight of 413.52 g/mol, XLogP of 0.42, 5 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for (3S)-4-[4-(4-aminobut-2-ynoxy)phenyl]sulfonyl-N-hydroxy-2,2-dimethylthiomorpholine-3-carboxamide is sourced from PubChem (CID 6102708), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).