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

C20H22N2O5S2 — CID 10203252

IUPAC(3S)-4-[4-(2-formylphenyl)phenyl]sulfonyl-N-hydroxy-2,2-dimethylthiomorpholine-3-carboxamide
SMILESCC1(C)SCCN(S(=O)(=O)c2ccc(-c3ccccc3C=O)cc2)[C@H]1C(=O)NO
InChIInChI=1S/C20H22N2O5S2/c1-20(2)18(19(24)21-25)22(11-12-28-20)29(26,27)16-9-7-14(8-10-16)17-6-4-3-5-15(17)13-23/h3-10,13,18,25H,11-12H2,1-2H3,(H,21,24)/t18-/m0/s1
InChIKeyGUUXUIDCXSIVGI-SFHVURJKSA-N
MW434.54 g/mol
LogP2.56
Rot. Bonds5

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

(3S)-4-[4-(2-formylphenyl)phenyl]sulfonyl-N-hydroxy-2,2-dimethylthiomorpholine-3-carboxamide (PubChem CID 10203252) has the molecular formula C20H22N2O5S2 and a molecular weight of 434.54 g/mol. Its IUPAC name is (3S)-4-[4-(2-formylphenyl)phenyl]sulfonyl-N-hydroxy-2,2-dimethylthiomorpholine-3-carboxamide.

Molecular Properties

Compound Name(3S)-4-[4-(2-formylphenyl)phenyl]sulfonyl-N-hydroxy-2,2-dimethylthiomorpholine-3-carboxamide
PubChem CID10203252
Molecular FormulaC20H22N2O5S2
Molecular Weight434.54 g/mol
Exact Mass434.10
IUPAC Name(3S)-4-[4-(2-formylphenyl)phenyl]sulfonyl-N-hydroxy-2,2-dimethylthiomorpholine-3-carboxamide
SMILESCC1(C)SCCN(S(=O)(=O)c2ccc(-c3ccccc3C=O)cc2)[C@H]1C(=O)NO
InChIInChI=1S/C20H22N2O5S2/c1-20(2)18(19(24)21-25)22(11-12-28-20)29(26,27)16-9-7-14(8-10-16)17-6-4-3-5-15(17)13-23/h3-10,13,18,25H,11-12H2,1-2H3,(H,21,24)/t18-/m0/s1
InChIKeyGUUXUIDCXSIVGI-SFHVURJKSA-N
XLogP2.56
TPSA103.78 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500434.54
LogP ≤ 52.56
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'aldehyde', 'substructure': 'N/A'}, {'alert_name': 'hydroxamic_acid', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Related Compounds

(3S)-4-[4-(4-bromophenoxy)phenyl]sulfonyl-N-hydroxy-2,2-dimethylthiomorpholine-3-carboxamide
CID 18659898
2,2-dimethyl-4-(4-naphthalen-1-ylphenyl)sulfonylthiomorpholine-3-carboxylic acid
CID 23441076
4-(4-dodecylphenyl)sulfonyl-N-hydroxy-2,2-dimethylthiomorpholine-3-carboxamide
CID 71549565
(3S)-4-[4-[4-(hydroxymethyl)phenyl]phenyl]sulfonyl-2,2-dimethylthiomorpholine-3-carboxylic acid
CID 10159194
(6S)-N-hydroxy-7-(4-methoxyphenyl)sulfonyl-5,5-dimethyl-1,4,7-oxathiazonane-6-carboxamide
CID 10716217
2,2-dimethyl-4-[4-(5-methylthiophen-2-yl)phenyl]sulfonylthiomorpholine-3-carboxylic acid
CID 23441115
(3S)-2,2-dimethyl-4-[4-(1-oxidopyridin-1-ium-4-yl)oxyphenyl]sulfonylthiomorpholine-3-carboxylic acid;(3S)-N-hydroxy-2,2-dimethyl-4-[4-(1-oxidopyridin-1-ium-4-yl)oxyphenyl]sulfonylthiomorpholine-3-carboxamide;hydroxylamine;(3S)-2,2,3-trimethyl-4-[4-(1-oxidopyridin-1-ium-4-yl)oxyphenyl]sulfonylthiomorpholine
CID 158713029
4-[4-[3-(hydroxycarbamoyl)-2,2-dimethylthiomorpholin-4-yl]sulfonylphenoxy]but-2-ynyl-methylcarbamic acid
CID 87600462
(4S)-N-hydroxy-3-(4-methoxyphenyl)sulfonyl-5,5-dimethyl-1,3-thiazolidine-4-carboxamide
CID 15296581
6-[4-[(3S)-3-(hydroxycarbamoyl)-2,2-dimethylthiomorpholin-4-yl]sulfonylphenoxy]hex-4-ynylcarbamic acid
CID 87600183
2,2-dimethyl-4-(4-pyridin-3-ylphenyl)sulfonylthiomorpholine-3-carboxylic acid
CID 23441138
(3S)-2,2-dimethyl-4-[4-[4-[(2-methylpropylamino)methyl]phenyl]phenyl]sulfonylthiomorpholine-3-carboxylic acid
CID 10227467

Frequently Asked Questions

What is the IUPAC name of (3S)-4-[4-(2-formylphenyl)phenyl]sulfonyl-N-hydroxy-2,2-dimethylthiomorpholine-3-carboxamide?
The IUPAC name of (3S)-4-[4-(2-formylphenyl)phenyl]sulfonyl-N-hydroxy-2,2-dimethylthiomorpholine-3-carboxamide (CID 10203252) is (3S)-4-[4-(2-formylphenyl)phenyl]sulfonyl-N-hydroxy-2,2-dimethylthiomorpholine-3-carboxamide.
What is the SMILES notation for (3S)-4-[4-(2-formylphenyl)phenyl]sulfonyl-N-hydroxy-2,2-dimethylthiomorpholine-3-carboxamide?
The canonical SMILES for (3S)-4-[4-(2-formylphenyl)phenyl]sulfonyl-N-hydroxy-2,2-dimethylthiomorpholine-3-carboxamide is CC1(C)SCCN(S(=O)(=O)c2ccc(-c3ccccc3C=O)cc2)[C@H]1C(=O)NO.
What is the InChIKey of (3S)-4-[4-(2-formylphenyl)phenyl]sulfonyl-N-hydroxy-2,2-dimethylthiomorpholine-3-carboxamide?
The InChIKey is GUUXUIDCXSIVGI-SFHVURJKSA-N. The full InChI is InChI=1S/C20H22N2O5S2/c1-20(2)18(19(24)21-25)22(11-12-28-20)29(26,27)16-9-7-14(8-10-16)17-6-4-3-5-15(17)13-23/h3-10,13,18,25H,11-12H2,1-2H3,(H,21,24)/t18-/m0/s1.
What are the key properties of (3S)-4-[4-(2-formylphenyl)phenyl]sulfonyl-N-hydroxy-2,2-dimethylthiomorpholine-3-carboxamide?
(3S)-4-[4-(2-formylphenyl)phenyl]sulfonyl-N-hydroxy-2,2-dimethylthiomorpholine-3-carboxamide has a molecular weight of 434.54 g/mol, XLogP of 2.56, 5 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (3S)-4-[4-(2-formylphenyl)phenyl]sulfonyl-N-hydroxy-2,2-dimethylthiomorpholine-3-carboxamide is sourced from PubChem (CID 10203252), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).