methyl (2R)-4-[2-[3-(dimethylsulfamoyl)anilino]-2-oxoethyl]thiomorpholine-2-carboxylate

C16H23N3O5S2 — CID 8549718

IUPACmethyl (2R)-4-[2-[3-(dimethylsulfamoyl)anilino]-2-oxoethyl]thiomorpholine-2-carboxylate
SMILESCOC(=O)[C@H]1CN(CC(=O)Nc2cccc(S(=O)(=O)N(C)C)c2)CCS1
InChIInChI=1S/C16H23N3O5S2/c1-18(2)26(22,23)13-6-4-5-12(9-13)17-15(20)11-19-7-8-25-14(10-19)16(21)24-3/h4-6,9,14H,7-8,10-11H2,1-3H3,(H,17,20)/t14-/m1/s1
InChIKeyIOTJKAHSAXOHBD-CQSZACIVSA-N
MW401.51 g/mol
LogP0.47
Rot. Bonds6

About methyl (2R)-4-[2-[3-(dimethylsulfamoyl)anilino]-2-oxoethyl]thiomorpholine-2-carboxylate

methyl (2R)-4-[2-[3-(dimethylsulfamoyl)anilino]-2-oxoethyl]thiomorpholine-2-carboxylate (PubChem CID 8549718) has the molecular formula C16H23N3O5S2 and a molecular weight of 401.51 g/mol. Its IUPAC name is methyl (2R)-4-[2-[3-(dimethylsulfamoyl)anilino]-2-oxoethyl]thiomorpholine-2-carboxylate.

Molecular Properties

Compound Namemethyl (2R)-4-[2-[3-(dimethylsulfamoyl)anilino]-2-oxoethyl]thiomorpholine-2-carboxylate
PubChem CID8549718
Molecular FormulaC16H23N3O5S2
Molecular Weight401.51 g/mol
Exact Mass401.11
IUPAC Namemethyl (2R)-4-[2-[3-(dimethylsulfamoyl)anilino]-2-oxoethyl]thiomorpholine-2-carboxylate
SMILESCOC(=O)[C@H]1CN(CC(=O)Nc2cccc(S(=O)(=O)N(C)C)c2)CCS1
InChIInChI=1S/C16H23N3O5S2/c1-18(2)26(22,23)13-6-4-5-12(9-13)17-15(20)11-19-7-8-25-14(10-19)16(21)24-3/h4-6,9,14H,7-8,10-11H2,1-3H3,(H,17,20)/t14-/m1/s1
InChIKeyIOTJKAHSAXOHBD-CQSZACIVSA-N
XLogP0.47
TPSA96.02 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500401.51
LogP ≤ 50.47
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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Related Compounds

2-(4-benzylpiperidin-1-yl)-N-[3-(dimethylsulfamoyl)phenyl]acetamide
CID 8904565
2-(cyclopropylmethylamino)-N-[3-(dimethylsulfamoyl)phenyl]acetamide;hydrochloride
CID 119672943
N-[3-(dimethylsulfamoyl)phenyl]-2-[4-(2-morpholin-4-ylacetyl)piperazin-1-yl]acetamide
CID 43039662
2-(4,5-dihydro-1,3-thiazol-2-ylsulfanyl)-N-[3-(dimethylsulfamoyl)phenyl]acetamide
CID 9454413
N-[3-(dimethylsulfamoyl)phenyl]-2-[(2R)-2-methyl-3,4-dihydro-2H-quinolin-1-yl]acetamide
CID 8724718
N-[3-(diethylsulfamoyl)phenyl]-2-[(3S,5S)-3,5-dimethylpiperidin-1-yl]acetamide
CID 8930625
trans-[2-[3-(dimethylsulfamoyl)anilino]-2-oxoethyl] (1R,2R)-2-methylcyclopropane-1-carboxylate
CID 8020632
2-[(3S,5R)-3,5-dimethylpiperidin-1-yl]-N-[3-[methyl(phenyl)sulfamoyl]phenyl]acetamide
CID 8930825
N-[3-(dimethylsulfamoyl)phenyl]-2-(2-methyl-2,3-dihydroindol-1-yl)acetamide
CID 51159788
2-cyclopentylsulfanyl-N-[3-(dimethylsulfamoyl)phenyl]acetamide
CID 8763703
N-[3-(diethylsulfamoyl)phenyl]-2-[(2R,6R)-2,6-dimethylmorpholin-4-yl]acetamide
CID 8899897
2-cyclohexylsulfanyl-N-[3-(dimethylsulfamoyl)phenyl]acetamide
CID 8705717

Frequently Asked Questions

What is the IUPAC name of methyl (2R)-4-[2-[3-(dimethylsulfamoyl)anilino]-2-oxoethyl]thiomorpholine-2-carboxylate?
The IUPAC name of methyl (2R)-4-[2-[3-(dimethylsulfamoyl)anilino]-2-oxoethyl]thiomorpholine-2-carboxylate (CID 8549718) is methyl (2R)-4-[2-[3-(dimethylsulfamoyl)anilino]-2-oxoethyl]thiomorpholine-2-carboxylate.
What is the SMILES notation for methyl (2R)-4-[2-[3-(dimethylsulfamoyl)anilino]-2-oxoethyl]thiomorpholine-2-carboxylate?
The canonical SMILES for methyl (2R)-4-[2-[3-(dimethylsulfamoyl)anilino]-2-oxoethyl]thiomorpholine-2-carboxylate is COC(=O)[C@H]1CN(CC(=O)Nc2cccc(S(=O)(=O)N(C)C)c2)CCS1.
What is the InChIKey of methyl (2R)-4-[2-[3-(dimethylsulfamoyl)anilino]-2-oxoethyl]thiomorpholine-2-carboxylate?
The InChIKey is IOTJKAHSAXOHBD-CQSZACIVSA-N. The full InChI is InChI=1S/C16H23N3O5S2/c1-18(2)26(22,23)13-6-4-5-12(9-13)17-15(20)11-19-7-8-25-14(10-19)16(21)24-3/h4-6,9,14H,7-8,10-11H2,1-3H3,(H,17,20)/t14-/m1/s1.
What are the key properties of methyl (2R)-4-[2-[3-(dimethylsulfamoyl)anilino]-2-oxoethyl]thiomorpholine-2-carboxylate?
methyl (2R)-4-[2-[3-(dimethylsulfamoyl)anilino]-2-oxoethyl]thiomorpholine-2-carboxylate has a molecular weight of 401.51 g/mol, XLogP of 0.47, 6 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for methyl (2R)-4-[2-[3-(dimethylsulfamoyl)anilino]-2-oxoethyl]thiomorpholine-2-carboxylate is sourced from PubChem (CID 8549718), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).