4-[4-[3-(hydroxycarbamoyl)-2,2-dimethylthiomorpholin-4-yl]sulfonylphenoxy]but-2-ynyl-methylcarbamic acid

C19H25N3O7S2 — CID 87600462

IUPAC4-[4-[3-(hydroxycarbamoyl)-2,2-dimethylthiomorpholin-4-yl]sulfonylphenoxy]but-2-ynyl-methylcarbamic acid
SMILESCN(CC#CCOc1ccc(S(=O)(=O)N2CCSC(C)(C)C2C(=O)NO)cc1)C(=O)O
InChIInChI=1S/C19H25N3O7S2/c1-19(2)16(17(23)20-26)22(11-13-30-19)31(27,28)15-8-6-14(7-9-15)29-12-5-4-10-21(3)18(24)25/h6-9,16,26H,10-13H2,1-3H3,(H,20,23)(H,24,25)
InChIKeyNBYHYGSKSYRNLE-UHFFFAOYSA-N
MW471.56 g/mol
LogP1.07
Rot. Bonds6

About 4-[4-[3-(hydroxycarbamoyl)-2,2-dimethylthiomorpholin-4-yl]sulfonylphenoxy]but-2-ynyl-methylcarbamic acid

4-[4-[3-(hydroxycarbamoyl)-2,2-dimethylthiomorpholin-4-yl]sulfonylphenoxy]but-2-ynyl-methylcarbamic acid (PubChem CID 87600462) has the molecular formula C19H25N3O7S2 and a molecular weight of 471.56 g/mol. Its IUPAC name is 4-[4-[3-(hydroxycarbamoyl)-2,2-dimethylthiomorpholin-4-yl]sulfonylphenoxy]but-2-ynyl-methylcarbamic acid.

Molecular Properties

Compound Name4-[4-[3-(hydroxycarbamoyl)-2,2-dimethylthiomorpholin-4-yl]sulfonylphenoxy]but-2-ynyl-methylcarbamic acid
PubChem CID87600462
Molecular FormulaC19H25N3O7S2
Molecular Weight471.56 g/mol
Exact Mass471.11
IUPAC Name4-[4-[3-(hydroxycarbamoyl)-2,2-dimethylthiomorpholin-4-yl]sulfonylphenoxy]but-2-ynyl-methylcarbamic acid
SMILESCN(CC#CCOc1ccc(S(=O)(=O)N2CCSC(C)(C)C2C(=O)NO)cc1)C(=O)O
InChIInChI=1S/C19H25N3O7S2/c1-19(2)16(17(23)20-26)22(11-13-30-19)31(27,28)15-8-6-14(7-9-15)29-12-5-4-10-21(3)18(24)25/h6-9,16,26H,10-13H2,1-3H3,(H,20,23)(H,24,25)
InChIKeyNBYHYGSKSYRNLE-UHFFFAOYSA-N
XLogP1.07
TPSA136.48 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500471.56
LogP ≤ 51.07
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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Related Compounds

6-[4-[(3S)-3-(hydroxycarbamoyl)-2,2-dimethylthiomorpholin-4-yl]sulfonylphenoxy]hex-4-ynylcarbamic acid
CID 87600183
(3S)-4-(4-but-2-ynoxyphenyl)sulfonyl-N,2,2-trimethylthiomorpholine-3-carboxamide
CID 58412567
(3S)-4-[4-(4-bromophenoxy)phenyl]sulfonyl-N-hydroxy-2,2-dimethylthiomorpholine-3-carboxamide
CID 18659898
(6S)-N-hydroxy-7-(4-methoxyphenyl)sulfonyl-5,5-dimethyl-1,4,7-oxathiazonane-6-carboxamide
CID 10716217
4-(4-dodecylphenyl)sulfonyl-N-hydroxy-2,2-dimethylthiomorpholine-3-carboxamide
CID 71549565
(3S,5S)-4-(4-but-2-ynoxyphenyl)sulfonyl-N-hydroxy-2,2,5-trimethylthiomorpholine-3-carboxamide
CID 57093799
(4S)-N-hydroxy-3-(4-methoxyphenyl)sulfonyl-5,5-dimethyl-1,3-thiazolidine-4-carboxamide
CID 15296581
(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
(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
(3S)-4-[4-(2-formylphenyl)phenyl]sulfonyl-N-hydroxy-2,2-dimethylthiomorpholine-3-carboxamide
CID 10203252
(3S)-4-[4-[(2,6-dimethyl-4-pyridinyl)methoxy]phenyl]sulfonyl-2,2-dimethylthiomorpholine-3-carboxylic acid
CID 59060038
4-(4-chlorosulfonylphenoxy)but-2-ynyl acetate;(3S)-2,2-dimethylthiomorpholine-3-carboxylic acid;4-[4-[[(3S)-3-(hydroxycarbamoyl)-2,2-dimethylthiomorpholin-4-yl]methyl]phenoxy]but-2-ynyl acetate
CID 162124789

Frequently Asked Questions

What is the IUPAC name of 4-[4-[3-(hydroxycarbamoyl)-2,2-dimethylthiomorpholin-4-yl]sulfonylphenoxy]but-2-ynyl-methylcarbamic acid?
The IUPAC name of 4-[4-[3-(hydroxycarbamoyl)-2,2-dimethylthiomorpholin-4-yl]sulfonylphenoxy]but-2-ynyl-methylcarbamic acid (CID 87600462) is 4-[4-[3-(hydroxycarbamoyl)-2,2-dimethylthiomorpholin-4-yl]sulfonylphenoxy]but-2-ynyl-methylcarbamic acid.
What is the SMILES notation for 4-[4-[3-(hydroxycarbamoyl)-2,2-dimethylthiomorpholin-4-yl]sulfonylphenoxy]but-2-ynyl-methylcarbamic acid?
The canonical SMILES for 4-[4-[3-(hydroxycarbamoyl)-2,2-dimethylthiomorpholin-4-yl]sulfonylphenoxy]but-2-ynyl-methylcarbamic acid is CN(CC#CCOc1ccc(S(=O)(=O)N2CCSC(C)(C)C2C(=O)NO)cc1)C(=O)O.
What is the InChIKey of 4-[4-[3-(hydroxycarbamoyl)-2,2-dimethylthiomorpholin-4-yl]sulfonylphenoxy]but-2-ynyl-methylcarbamic acid?
The InChIKey is NBYHYGSKSYRNLE-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H25N3O7S2/c1-19(2)16(17(23)20-26)22(11-13-30-19)31(27,28)15-8-6-14(7-9-15)29-12-5-4-10-21(3)18(24)25/h6-9,16,26H,10-13H2,1-3H3,(H,20,23)(H,24,25).
What are the key properties of 4-[4-[3-(hydroxycarbamoyl)-2,2-dimethylthiomorpholin-4-yl]sulfonylphenoxy]but-2-ynyl-methylcarbamic acid?
4-[4-[3-(hydroxycarbamoyl)-2,2-dimethylthiomorpholin-4-yl]sulfonylphenoxy]but-2-ynyl-methylcarbamic acid has a molecular weight of 471.56 g/mol, XLogP of 1.07, 6 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[4-[3-(hydroxycarbamoyl)-2,2-dimethylthiomorpholin-4-yl]sulfonylphenoxy]but-2-ynyl-methylcarbamic acid is sourced from PubChem (CID 87600462), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).