methyl (3S)-2,2-dimethyl-4-(4-pyridin-4-yloxyphenyl)sulfonylthiomorpholine-3-carboxylate

C19H22N2O5S2 — CID 18345631

IUPACmethyl (3S)-2,2-dimethyl-4-(4-pyridin-4-yloxyphenyl)sulfonylthiomorpholine-3-carboxylate
SMILESCOC(=O)[C@@H]1N(S(=O)(=O)c2ccc(Oc3ccncc3)cc2)CCSC1(C)C
InChIInChI=1S/C19H22N2O5S2/c1-19(2)17(18(22)25-3)21(12-13-27-19)28(23,24)16-6-4-14(5-7-16)26-15-8-10-20-11-9-15/h4-11,17H,12-13H2,1-3H3/t17-/m0/s1
InChIKeyZJNAXQHIXORIRI-KRWDZBQOSA-N
MW422.53 g/mol
LogP2.93
Rot. Bonds5

About methyl (3S)-2,2-dimethyl-4-(4-pyridin-4-yloxyphenyl)sulfonylthiomorpholine-3-carboxylate

methyl (3S)-2,2-dimethyl-4-(4-pyridin-4-yloxyphenyl)sulfonylthiomorpholine-3-carboxylate (PubChem CID 18345631) has the molecular formula C19H22N2O5S2 and a molecular weight of 422.53 g/mol. Its IUPAC name is methyl (3S)-2,2-dimethyl-4-(4-pyridin-4-yloxyphenyl)sulfonylthiomorpholine-3-carboxylate.

Molecular Properties

Compound Namemethyl (3S)-2,2-dimethyl-4-(4-pyridin-4-yloxyphenyl)sulfonylthiomorpholine-3-carboxylate
PubChem CID18345631
Molecular FormulaC19H22N2O5S2
Molecular Weight422.53 g/mol
Exact Mass422.10
IUPAC Namemethyl (3S)-2,2-dimethyl-4-(4-pyridin-4-yloxyphenyl)sulfonylthiomorpholine-3-carboxylate
SMILESCOC(=O)[C@@H]1N(S(=O)(=O)c2ccc(Oc3ccncc3)cc2)CCSC1(C)C
InChIInChI=1S/C19H22N2O5S2/c1-19(2)17(18(22)25-3)21(12-13-27-19)28(23,24)16-6-4-14(5-7-16)26-15-8-10-20-11-9-15/h4-11,17H,12-13H2,1-3H3/t17-/m0/s1
InChIKeyZJNAXQHIXORIRI-KRWDZBQOSA-N
XLogP2.93
TPSA85.80 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500422.53
LogP ≤ 52.93
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

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Related Compounds

2,2-dimethyl-4-(4-pyridin-4-yloxyphenyl)sulfonylthiomorpholine-3-carboxylic acid
CID 22592906
butyl 2,2-dimethyl-4-(4-pyridin-4-yloxyphenyl)sulfonylthiomorpholine-3-carboxylate
CID 54558705
prop-2-enyl 2,2-dimethyl-4-(4-pyridin-4-yloxyphenyl)sulfonylthiomorpholine-3-carboxylate
CID 22592895
(3S)-4-[4-(4-bromophenoxy)phenyl]sulfonyl-N-hydroxy-2,2-dimethylthiomorpholine-3-carboxamide
CID 18659898
4-[4-(4-bromophenoxy)phenyl]sulfonyl-N-[tert-butyl(dimethyl)silyl]oxy-2,2-dimethylthiomorpholine-3-carboxamide
CID 22592903
(3S)-N-hydroxy-N,2,2-trimethyl-4-(4-phenoxyphenyl)sulfonyl-1,4-thiazepane-3-carboxamide
CID 10527560
2,2-dimethyl-4-(4-pyridin-3-ylphenyl)sulfonylthiomorpholine-3-carboxylic acid
CID 23441138
(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-but-2-ynoxyphenyl)sulfonyl-N,2,2-trimethylthiomorpholine-3-carboxamide
CID 58412567
(3S)-4-[4-[(2,6-dimethyl-4-pyridinyl)methoxy]phenyl]sulfonyl-2,2-dimethylthiomorpholine-3-carboxylic acid
CID 59060038
(6S)-N-hydroxy-7-(4-methoxyphenyl)sulfonyl-5,5-dimethyl-1,4,7-oxathiazonane-6-carboxamide
CID 10716217
(4S)-N-hydroxy-3-(4-methoxyphenyl)sulfonyl-5,5-dimethyl-1,3-thiazolidine-4-carboxamide
CID 15296581

Frequently Asked Questions

What is the IUPAC name of methyl (3S)-2,2-dimethyl-4-(4-pyridin-4-yloxyphenyl)sulfonylthiomorpholine-3-carboxylate?
The IUPAC name of methyl (3S)-2,2-dimethyl-4-(4-pyridin-4-yloxyphenyl)sulfonylthiomorpholine-3-carboxylate (CID 18345631) is methyl (3S)-2,2-dimethyl-4-(4-pyridin-4-yloxyphenyl)sulfonylthiomorpholine-3-carboxylate.
What is the SMILES notation for methyl (3S)-2,2-dimethyl-4-(4-pyridin-4-yloxyphenyl)sulfonylthiomorpholine-3-carboxylate?
The canonical SMILES for methyl (3S)-2,2-dimethyl-4-(4-pyridin-4-yloxyphenyl)sulfonylthiomorpholine-3-carboxylate is COC(=O)[C@@H]1N(S(=O)(=O)c2ccc(Oc3ccncc3)cc2)CCSC1(C)C.
What is the InChIKey of methyl (3S)-2,2-dimethyl-4-(4-pyridin-4-yloxyphenyl)sulfonylthiomorpholine-3-carboxylate?
The InChIKey is ZJNAXQHIXORIRI-KRWDZBQOSA-N. The full InChI is InChI=1S/C19H22N2O5S2/c1-19(2)17(18(22)25-3)21(12-13-27-19)28(23,24)16-6-4-14(5-7-16)26-15-8-10-20-11-9-15/h4-11,17H,12-13H2,1-3H3/t17-/m0/s1.
What are the key properties of methyl (3S)-2,2-dimethyl-4-(4-pyridin-4-yloxyphenyl)sulfonylthiomorpholine-3-carboxylate?
methyl (3S)-2,2-dimethyl-4-(4-pyridin-4-yloxyphenyl)sulfonylthiomorpholine-3-carboxylate has a molecular weight of 422.53 g/mol, XLogP of 2.93, 5 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for methyl (3S)-2,2-dimethyl-4-(4-pyridin-4-yloxyphenyl)sulfonylthiomorpholine-3-carboxylate is sourced from PubChem (CID 18345631), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).