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

C19H22N2O5S2 — CID 44564340

IUPAC(3S)-N-hydroxy-2,2-dimethyl-4-(4-phenoxyphenyl)sulfonylthiomorpholine-3-carboxamide
SMILESCC1(C)SCCN(S(=O)(=O)c2ccc(Oc3ccccc3)cc2)[C@H]1C(=O)NO
InChIInChI=1S/C19H22N2O5S2/c1-19(2)17(18(22)20-23)21(12-13-27-19)28(24,25)16-10-8-15(9-11-16)26-14-6-4-3-5-7-14/h3-11,17,23H,12-13H2,1-2H3,(H,20,22)/t17-/m0/s1
InChIKeyWIUDGBCTJVXBCM-KRWDZBQOSA-N
MW422.53 g/mol
LogP2.87
Rot. Bonds5

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

(3S)-N-hydroxy-2,2-dimethyl-4-(4-phenoxyphenyl)sulfonylthiomorpholine-3-carboxamide (PubChem CID 44564340) has the molecular formula C19H22N2O5S2 and a molecular weight of 422.53 g/mol. Its IUPAC name is (3S)-N-hydroxy-2,2-dimethyl-4-(4-phenoxyphenyl)sulfonylthiomorpholine-3-carboxamide.

Molecular Properties

Compound Name(3S)-N-hydroxy-2,2-dimethyl-4-(4-phenoxyphenyl)sulfonylthiomorpholine-3-carboxamide
PubChem CID44564340
Molecular FormulaC19H22N2O5S2
Molecular Weight422.53 g/mol
Exact Mass422.10
IUPAC Name(3S)-N-hydroxy-2,2-dimethyl-4-(4-phenoxyphenyl)sulfonylthiomorpholine-3-carboxamide
SMILESCC1(C)SCCN(S(=O)(=O)c2ccc(Oc3ccccc3)cc2)[C@H]1C(=O)NO
InChIInChI=1S/C19H22N2O5S2/c1-19(2)17(18(22)20-23)21(12-13-27-19)28(24,25)16-10-8-15(9-11-16)26-14-6-4-3-5-7-14/h3-11,17,23H,12-13H2,1-2H3,(H,20,22)/t17-/m0/s1
InChIKeyWIUDGBCTJVXBCM-KRWDZBQOSA-N
XLogP2.87
TPSA95.94 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500422.53
LogP ≤ 52.87
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'}

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Frequently Asked Questions

What is the IUPAC name of (3S)-N-hydroxy-2,2-dimethyl-4-(4-phenoxyphenyl)sulfonylthiomorpholine-3-carboxamide?
The IUPAC name of (3S)-N-hydroxy-2,2-dimethyl-4-(4-phenoxyphenyl)sulfonylthiomorpholine-3-carboxamide (CID 44564340) is (3S)-N-hydroxy-2,2-dimethyl-4-(4-phenoxyphenyl)sulfonylthiomorpholine-3-carboxamide.
What is the SMILES notation for (3S)-N-hydroxy-2,2-dimethyl-4-(4-phenoxyphenyl)sulfonylthiomorpholine-3-carboxamide?
The canonical SMILES for (3S)-N-hydroxy-2,2-dimethyl-4-(4-phenoxyphenyl)sulfonylthiomorpholine-3-carboxamide is CC1(C)SCCN(S(=O)(=O)c2ccc(Oc3ccccc3)cc2)[C@H]1C(=O)NO.
What is the InChIKey of (3S)-N-hydroxy-2,2-dimethyl-4-(4-phenoxyphenyl)sulfonylthiomorpholine-3-carboxamide?
The InChIKey is WIUDGBCTJVXBCM-KRWDZBQOSA-N. The full InChI is InChI=1S/C19H22N2O5S2/c1-19(2)17(18(22)20-23)21(12-13-27-19)28(24,25)16-10-8-15(9-11-16)26-14-6-4-3-5-7-14/h3-11,17,23H,12-13H2,1-2H3,(H,20,22)/t17-/m0/s1.
What are the key properties of (3S)-N-hydroxy-2,2-dimethyl-4-(4-phenoxyphenyl)sulfonylthiomorpholine-3-carboxamide?
(3S)-N-hydroxy-2,2-dimethyl-4-(4-phenoxyphenyl)sulfonylthiomorpholine-3-carboxamide has a molecular weight of 422.53 g/mol, XLogP of 2.87, 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-phenoxyphenyl)sulfonylthiomorpholine-3-carboxamide is sourced from PubChem (CID 44564340), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).