4-(4-dodecylphenyl)sulfonyl-N-hydroxy-2,2-dimethylthiomorpholine-3-carboxamide

C25H42N2O4S2 — CID 71549565

IUPAC4-(4-dodecylphenyl)sulfonyl-N-hydroxy-2,2-dimethylthiomorpholine-3-carboxamide
SMILESCCCCCCCCCCCCc1ccc(S(=O)(=O)N2CCSC(C)(C)C2C(=O)NO)cc1
InChIInChI=1S/C25H42N2O4S2/c1-4-5-6-7-8-9-10-11-12-13-14-21-15-17-22(18-16-21)33(30,31)27-19-20-32-25(2,3)23(27)24(28)26-29/h15-18,23,29H,4-14,19-20H2,1-3H3,(H,26,28)
InChIKeyQOYPSVMUVBOFKN-UHFFFAOYSA-N
MW498.76 g/mol
LogP5.54
Rot. Bonds14

About 4-(4-dodecylphenyl)sulfonyl-N-hydroxy-2,2-dimethylthiomorpholine-3-carboxamide

4-(4-dodecylphenyl)sulfonyl-N-hydroxy-2,2-dimethylthiomorpholine-3-carboxamide (PubChem CID 71549565) has the molecular formula C25H42N2O4S2 and a molecular weight of 498.76 g/mol. Its IUPAC name is 4-(4-dodecylphenyl)sulfonyl-N-hydroxy-2,2-dimethylthiomorpholine-3-carboxamide.

Molecular Properties

Compound Name4-(4-dodecylphenyl)sulfonyl-N-hydroxy-2,2-dimethylthiomorpholine-3-carboxamide
PubChem CID71549565
Molecular FormulaC25H42N2O4S2
Molecular Weight498.76 g/mol
Exact Mass498.26
IUPAC Name4-(4-dodecylphenyl)sulfonyl-N-hydroxy-2,2-dimethylthiomorpholine-3-carboxamide
SMILESCCCCCCCCCCCCc1ccc(S(=O)(=O)N2CCSC(C)(C)C2C(=O)NO)cc1
InChIInChI=1S/C25H42N2O4S2/c1-4-5-6-7-8-9-10-11-12-13-14-21-15-17-22(18-16-21)33(30,31)27-19-20-32-25(2,3)23(27)24(28)26-29/h15-18,23,29H,4-14,19-20H2,1-3H3,(H,26,28)
InChIKeyQOYPSVMUVBOFKN-UHFFFAOYSA-N
XLogP5.54
TPSA86.71 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds14
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500498.76
LogP ≤ 55.54
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', '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-butoxyphenyl)sulfonyl-N-hydroxy-2,2-dimethyl-1,1-dioxo-1,4-thiazepane-3-carboxamide;(3S)-4-(4-butoxyphenyl)sulfonyl-N-hydroxy-2,2-dimethyl-1,4-thiazepane-3-carboxamide
CID 159431861
N-hydroxy-2,2-dimethyl-4-[7-(tetradecanoylamino)dibenzofuran-2-yl]sulfonylthiomorpholine-3-carboxamide
CID 10122277
(3S)-4-[4-(2-formylphenyl)phenyl]sulfonyl-N-hydroxy-2,2-dimethylthiomorpholine-3-carboxamide
CID 10203252
6-[4-[(3S)-3-(hydroxycarbamoyl)-2,2-dimethylthiomorpholin-4-yl]sulfonylphenoxy]hex-4-ynylcarbamic acid
CID 87600183
1-(4-hexylphenyl)sulfonyl-N-methylaziridine-2-carboxamide
CID 166643391
(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
4-[4-[3-(hydroxycarbamoyl)-2,2-dimethylthiomorpholin-4-yl]sulfonylphenoxy]but-2-ynyl-methylcarbamic acid
CID 87600462
(3S)-4-(4-but-2-ynoxyphenyl)sulfonyl-N,2,2-trimethylthiomorpholine-3-carboxamide
CID 58412567
N-hydroxy-4-[2-hydroxy-4-(pyridin-4-ylmethyl)phenyl]sulfonyl-2,2-dimethylthiomorpholine-3-carboxamide
CID 54103346
methyl 1-(4-dodecylphenyl)sulfonylaziridine-2-carboxylate
CID 167345324
(3S)-4-[7-(diethylcarbamoylamino)dibenzofuran-2-yl]sulfonyl-N-hydroxy-2,2-dimethylthiomorpholine-3-carboxamide
CID 10280220

Frequently Asked Questions

What is the IUPAC name of 4-(4-dodecylphenyl)sulfonyl-N-hydroxy-2,2-dimethylthiomorpholine-3-carboxamide?
The IUPAC name of 4-(4-dodecylphenyl)sulfonyl-N-hydroxy-2,2-dimethylthiomorpholine-3-carboxamide (CID 71549565) is 4-(4-dodecylphenyl)sulfonyl-N-hydroxy-2,2-dimethylthiomorpholine-3-carboxamide.
What is the SMILES notation for 4-(4-dodecylphenyl)sulfonyl-N-hydroxy-2,2-dimethylthiomorpholine-3-carboxamide?
The canonical SMILES for 4-(4-dodecylphenyl)sulfonyl-N-hydroxy-2,2-dimethylthiomorpholine-3-carboxamide is CCCCCCCCCCCCc1ccc(S(=O)(=O)N2CCSC(C)(C)C2C(=O)NO)cc1.
What is the InChIKey of 4-(4-dodecylphenyl)sulfonyl-N-hydroxy-2,2-dimethylthiomorpholine-3-carboxamide?
The InChIKey is QOYPSVMUVBOFKN-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H42N2O4S2/c1-4-5-6-7-8-9-10-11-12-13-14-21-15-17-22(18-16-21)33(30,31)27-19-20-32-25(2,3)23(27)24(28)26-29/h15-18,23,29H,4-14,19-20H2,1-3H3,(H,26,28).
What are the key properties of 4-(4-dodecylphenyl)sulfonyl-N-hydroxy-2,2-dimethylthiomorpholine-3-carboxamide?
4-(4-dodecylphenyl)sulfonyl-N-hydroxy-2,2-dimethylthiomorpholine-3-carboxamide has a molecular weight of 498.76 g/mol, XLogP of 5.54, 14 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(4-dodecylphenyl)sulfonyl-N-hydroxy-2,2-dimethylthiomorpholine-3-carboxamide is sourced from PubChem (CID 71549565), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).