(3S)-N-hydroxy-2,2-dimethyl-4-(4-prop-2-ynoxyphenyl)sulfonylthiomorpholine-3-carboxamide

C16H20N2O5S2 — CID 21304710

IUPAC(3S)-N-hydroxy-2,2-dimethyl-4-(4-prop-2-ynoxyphenyl)sulfonylthiomorpholine-3-carboxamide
SMILESC#CCOc1ccc(S(=O)(=O)N2CCSC(C)(C)[C@@H]2C(=O)NO)cc1
InChIInChI=1S/C16H20N2O5S2/c1-4-10-23-12-5-7-13(8-6-12)25(21,22)18-9-11-24-16(2,3)14(18)15(19)17-20/h1,5-8,14,20H,9-11H2,2-3H3,(H,17,19)/t14-/m0/s1
InChIKeyKLSLMSQYLRDFGN-AWEZNQCLSA-N
MW384.48 g/mol
LogP1.09
Rot. Bonds5

About (3S)-N-hydroxy-2,2-dimethyl-4-(4-prop-2-ynoxyphenyl)sulfonylthiomorpholine-3-carboxamide

(3S)-N-hydroxy-2,2-dimethyl-4-(4-prop-2-ynoxyphenyl)sulfonylthiomorpholine-3-carboxamide (PubChem CID 21304710) has the molecular formula C16H20N2O5S2 and a molecular weight of 384.48 g/mol. Its IUPAC name is (3S)-N-hydroxy-2,2-dimethyl-4-(4-prop-2-ynoxyphenyl)sulfonylthiomorpholine-3-carboxamide.

Molecular Properties

Compound Name(3S)-N-hydroxy-2,2-dimethyl-4-(4-prop-2-ynoxyphenyl)sulfonylthiomorpholine-3-carboxamide
PubChem CID21304710
Molecular FormulaC16H20N2O5S2
Molecular Weight384.48 g/mol
Exact Mass384.08
IUPAC Name(3S)-N-hydroxy-2,2-dimethyl-4-(4-prop-2-ynoxyphenyl)sulfonylthiomorpholine-3-carboxamide
SMILESC#CCOc1ccc(S(=O)(=O)N2CCSC(C)(C)[C@@H]2C(=O)NO)cc1
InChIInChI=1S/C16H20N2O5S2/c1-4-10-23-12-5-7-13(8-6-12)25(21,22)18-9-11-24-16(2,3)14(18)15(19)17-20/h1,5-8,14,20H,9-11H2,2-3H3,(H,17,19)/t14-/m0/s1
InChIKeyKLSLMSQYLRDFGN-AWEZNQCLSA-N
XLogP1.09
TPSA95.94 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500384.48
LogP ≤ 51.09
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 (3S)-N-hydroxy-2,2-dimethyl-4-(4-prop-2-ynoxyphenyl)sulfonylthiomorpholine-3-carboxamide with MolForge

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

Launch Full Analysis

Related Compounds

Apratastat
CID 11452716
(1n)-4-N-Butoxyphenylsulfonyl-(2r)-N-Hydroxycarboxamido-(4s)-Methanesulfonylamino-Pyrrolidine
CID 5287415
N-Hydroxy-4-((4-Methoxylphenyl)Sulfonyl)-2,2-Dimethyl-Hexahydro-1,4-Thiazepine-3(S)-Carboxamide
CID 5288814
beta-Sulfone piperidine hydroxamate, 2a
CID 44143475
(3S)-4-{[4-(But-2-ynyloxy)phenyl]sulfonyl}-N-hydroxy-2,2-dimethylthiomorpholine-3-carboxamide
CID 5288615
4-((4-((4-Aminobut-2-ynyl)oxy)phenyl)sulfonyl)-N-hydroxy-2,2-dimethylthiomorpholine-3-carboxamide
CID 6102708
beta-Sulfone piperidine hydroxamate, 2b
CID 9801569
2-{[4-(but-2-yn-1-yloxy)benzene](methyl)sulfonamido}-N-hydroxyacetamide
CID 9948666
alpha-Sulfone piperidine hydroxamate, 1a
CID 10134897
N-hydroxy-2-{[4-(3-methylbutoxy)benzene](2-methylpropyl)sulfonamido}acetamide
CID 10667012
(2R)-2-[benzyl(4-methoxybenzene)sulfonamido]-N-hydroxy-4-(methylsulfanyl)butanamide
CID 10693625
N-hydroxy-2-[[4-hexyloxybenzenesulfonyl](isobutyl)amino]acetamide
CID 10738924

Frequently Asked Questions

What is the IUPAC name of (3S)-N-hydroxy-2,2-dimethyl-4-(4-prop-2-ynoxyphenyl)sulfonylthiomorpholine-3-carboxamide?
The IUPAC name of (3S)-N-hydroxy-2,2-dimethyl-4-(4-prop-2-ynoxyphenyl)sulfonylthiomorpholine-3-carboxamide (CID 21304710) is (3S)-N-hydroxy-2,2-dimethyl-4-(4-prop-2-ynoxyphenyl)sulfonylthiomorpholine-3-carboxamide.
What is the SMILES notation for (3S)-N-hydroxy-2,2-dimethyl-4-(4-prop-2-ynoxyphenyl)sulfonylthiomorpholine-3-carboxamide?
The canonical SMILES for (3S)-N-hydroxy-2,2-dimethyl-4-(4-prop-2-ynoxyphenyl)sulfonylthiomorpholine-3-carboxamide is C#CCOc1ccc(S(=O)(=O)N2CCSC(C)(C)[C@@H]2C(=O)NO)cc1.
What is the InChIKey of (3S)-N-hydroxy-2,2-dimethyl-4-(4-prop-2-ynoxyphenyl)sulfonylthiomorpholine-3-carboxamide?
The InChIKey is KLSLMSQYLRDFGN-AWEZNQCLSA-N. The full InChI is InChI=1S/C16H20N2O5S2/c1-4-10-23-12-5-7-13(8-6-12)25(21,22)18-9-11-24-16(2,3)14(18)15(19)17-20/h1,5-8,14,20H,9-11H2,2-3H3,(H,17,19)/t14-/m0/s1.
What are the key properties of (3S)-N-hydroxy-2,2-dimethyl-4-(4-prop-2-ynoxyphenyl)sulfonylthiomorpholine-3-carboxamide?
(3S)-N-hydroxy-2,2-dimethyl-4-(4-prop-2-ynoxyphenyl)sulfonylthiomorpholine-3-carboxamide has a molecular weight of 384.48 g/mol, XLogP of 1.09, 5 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (3S)-N-hydroxy-2,2-dimethyl-4-(4-prop-2-ynoxyphenyl)sulfonylthiomorpholine-3-carboxamide is sourced from PubChem (CID 21304710), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).