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

C39H50ClN3O12S3 — CID 162124789

IUPAC4-(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
SMILESCC(=O)OCC#CCOc1ccc(CN2CCSC(C)(C)[C@@H]2C(=O)NO)cc1.CC(=O)OCC#CCOc1ccc(S(=O)(=O)Cl)cc1.CC1(C)SCCN[C@H]1C(=O)O
InChIInChI=1S/C20H26N2O5S.C12H11ClO5S.C7H13NO2S/c1-15(23)26-11-4-5-12-27-17-8-6-16(7-9-17)14-22-10-13-28-20(2,3)18(22)19(24)21-25;1-10(14)17-8-2-3-9-18-11-4-6-12(7-5-11)19(13,15)16;1-7(2)5(6(9)10)8-3-4-11-7/h6-9,18,25H,10-14H2,1-3H3,(H,21,24);4-7H,8-9H2,1H3;5,8H,3-4H2,1-2H3,(H,9,10)/t18-;;5-/m0.0/s1
InChIKeyZHWOFIZFAOMKPT-HOAPYHASSA-N
MW884.49 g/mol
LogP3.95
Rot. Bonds11

About 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

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 (PubChem CID 162124789) has the molecular formula C39H50ClN3O12S3 and a molecular weight of 884.49 g/mol. Its IUPAC name is 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.

Molecular Properties

Compound Name4-(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
PubChem CID162124789
Molecular FormulaC39H50ClN3O12S3
Molecular Weight884.49 g/mol
Exact Mass883.22
IUPAC Name4-(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
SMILESCC(=O)OCC#CCOc1ccc(CN2CCSC(C)(C)[C@@H]2C(=O)NO)cc1.CC(=O)OCC#CCOc1ccc(S(=O)(=O)Cl)cc1.CC1(C)SCCN[C@H]1C(=O)O
InChIInChI=1S/C20H26N2O5S.C12H11ClO5S.C7H13NO2S/c1-15(23)26-11-4-5-12-27-17-8-6-16(7-9-17)14-22-10-13-28-20(2,3)18(22)19(24)21-25;1-10(14)17-8-2-3-9-18-11-4-6-12(7-5-11)19(13,15)16;1-7(2)5(6(9)10)8-3-4-11-7/h6-9,18,25H,10-14H2,1-3H3,(H,21,24);4-7H,8-9H2,1H3;5,8H,3-4H2,1-2H3,(H,9,10)/t18-;;5-/m0.0/s1
InChIKeyZHWOFIZFAOMKPT-HOAPYHASSA-N
XLogP3.95
TPSA207.10 Ų
H-Bond Donors4
H-Bond Acceptors15
Rotatable Bonds11
Heavy Atoms58
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500884.49
LogP ≤ 53.95
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 1015

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

4-[4-[3-(hydroxycarbamoyl)-2,2-dimethylthiomorpholin-4-yl]sulfonylphenoxy]but-2-ynyl-methylcarbamic acid
CID 87600462
(3S)-4-[(4-butoxyphenyl)methyl]-N-hydroxy-2,2-dimethyl-1,4-thiazepane-3-carboxamide
CID 54464687
6-[4-[(3S)-3-(hydroxycarbamoyl)-2,2-dimethylthiomorpholin-4-yl]sulfonylphenoxy]hex-4-ynylcarbamic acid
CID 87600183
sodium;4-(4-chlorosulfonylphenoxy)but-2-ynyl acetate;4-(4-hydroxybut-2-ynoxy)benzenesulfonate
CID 161365919
(3S,5S)-4-(4-but-2-ynoxyphenyl)sulfonyl-N-hydroxy-2,2,5-trimethylthiomorpholine-3-carboxamide
CID 57093799
(3S)-4-(4-but-2-ynoxyphenyl)sulfonyl-N,2,2-trimethylthiomorpholine-3-carboxamide
CID 58412567
2-(4-but-2-ynoxyphenyl)sulfonyl-N-hydroxy-1,4-thiazepane-3-carboxamide
CID 139930585
(3S)-4-[4-(4-bromophenoxy)phenyl]sulfonyl-N-hydroxy-2,2-dimethylthiomorpholine-3-carboxamide
CID 18659898
(3S)-4-[4-[(2,6-dimethyl-4-pyridinyl)methoxy]phenyl]sulfonyl-2,2-dimethylthiomorpholine-3-carboxylic acid
CID 59060038
4-(4-dodecylphenyl)sulfonyl-N-hydroxy-2,2-dimethylthiomorpholine-3-carboxamide
CID 71549565
(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

Frequently Asked Questions

What is the IUPAC name of 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?
The IUPAC name of 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) is 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.
What is the SMILES notation for 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?
The canonical SMILES for 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 is CC(=O)OCC#CCOc1ccc(CN2CCSC(C)(C)[C@@H]2C(=O)NO)cc1.CC(=O)OCC#CCOc1ccc(S(=O)(=O)Cl)cc1.CC1(C)SCCN[C@H]1C(=O)O.
What is the InChIKey of 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?
The InChIKey is ZHWOFIZFAOMKPT-HOAPYHASSA-N. The full InChI is InChI=1S/C20H26N2O5S.C12H11ClO5S.C7H13NO2S/c1-15(23)26-11-4-5-12-27-17-8-6-16(7-9-17)14-22-10-13-28-20(2,3)18(22)19(24)21-25;1-10(14)17-8-2-3-9-18-11-4-6-12(7-5-11)19(13,15)16;1-7(2)5(6(9)10)8-3-4-11-7/h6-9,18,25H,10-14H2,1-3H3,(H,21,24);4-7H,8-9H2,1H3;5,8H,3-4H2,1-2H3,(H,9,10)/t18-;;5-/m0.0/s1.
What are the key properties of 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?
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 has a molecular weight of 884.49 g/mol, XLogP of 3.95, 11 rotatable bonds, 4 hydrogen bond donors, and 15 hydrogen bond acceptors.
Where does this data come from?
All data for 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 is sourced from PubChem (CID 162124789), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).