ethyl 4-[3-(dimethylsulfamoyl)benzoyl]thiomorpholine-3-carboxylate

C16H22N2O5S2 — CID 18146556

IUPACethyl 4-[3-(dimethylsulfamoyl)benzoyl]thiomorpholine-3-carboxylate
SMILESCCOC(=O)C1CSCCN1C(=O)c1cccc(S(=O)(=O)N(C)C)c1
InChIInChI=1S/C16H22N2O5S2/c1-4-23-16(20)14-11-24-9-8-18(14)15(19)12-6-5-7-13(10-12)25(21,22)17(2)3/h5-7,10,14H,4,8-9,11H2,1-3H3
InChIKeyIDVORUPHKRJUSU-UHFFFAOYSA-N
MW386.50 g/mol
LogP1.06
Rot. Bonds5

About ethyl 4-[3-(dimethylsulfamoyl)benzoyl]thiomorpholine-3-carboxylate

ethyl 4-[3-(dimethylsulfamoyl)benzoyl]thiomorpholine-3-carboxylate (PubChem CID 18146556) has the molecular formula C16H22N2O5S2 and a molecular weight of 386.50 g/mol. Its IUPAC name is ethyl 4-[3-(dimethylsulfamoyl)benzoyl]thiomorpholine-3-carboxylate.

Molecular Properties

Compound Nameethyl 4-[3-(dimethylsulfamoyl)benzoyl]thiomorpholine-3-carboxylate
PubChem CID18146556
Molecular FormulaC16H22N2O5S2
Molecular Weight386.50 g/mol
Exact Mass386.10
IUPAC Nameethyl 4-[3-(dimethylsulfamoyl)benzoyl]thiomorpholine-3-carboxylate
SMILESCCOC(=O)C1CSCCN1C(=O)c1cccc(S(=O)(=O)N(C)C)c1
InChIInChI=1S/C16H22N2O5S2/c1-4-23-16(20)14-11-24-9-8-18(14)15(19)12-6-5-7-13(10-12)25(21,22)17(2)3/h5-7,10,14H,4,8-9,11H2,1-3H3
InChIKeyIDVORUPHKRJUSU-UHFFFAOYSA-N
XLogP1.06
TPSA83.99 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500386.50
LogP ≤ 51.06
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Related Compounds

ethyl 4-[4-(dimethylsulfamoyl)benzoyl]thiomorpholine-3-carboxylate
CID 18146577
ethyl 4-[2-chloro-5-(dimethylsulfamoyl)benzoyl]thiomorpholine-3-carboxylate
CID 18146581
4-(3-methylsulfonylbenzoyl)thiomorpholine-3-carboxamide
CID 175925267
ethyl 4-(2-amino-6-chlorobenzoyl)thiomorpholine-3-carboxylate
CID 63658424
ethyl 4-(3-aminophenyl)sulfonylthiomorpholine-3-carboxylate
CID 61116708
ethyl 4-(4-amino-5-methylthiophene-2-carbonyl)thiomorpholine-3-carboxylate
CID 61113750
ethyl 4-(5-amino-2-fluorobenzoyl)thiomorpholine-3-carboxylate
CID 61111666
ethyl (3R)-4-(5-methoxycarbonylpyridine-2-carbonyl)thiomorpholine-3-carboxylate
CID 51934224
ethyl 4-acetylthiomorpholine-3-carboxylate
CID 60718017
N,N-dimethyl-3-[(2S)-2-methylpiperidine-1-carbonyl]benzenesulfonamide
CID 8502446
ethyl 4-(4-chloropyridine-2-carbonyl)thiomorpholine-3-carboxylate
CID 60716375
ethyl 4-(2-chlorofuran-3-carbonyl)thiomorpholine-3-carboxylate
CID 106686228

Frequently Asked Questions

What is the IUPAC name of ethyl 4-[3-(dimethylsulfamoyl)benzoyl]thiomorpholine-3-carboxylate?
The IUPAC name of ethyl 4-[3-(dimethylsulfamoyl)benzoyl]thiomorpholine-3-carboxylate (CID 18146556) is ethyl 4-[3-(dimethylsulfamoyl)benzoyl]thiomorpholine-3-carboxylate.
What is the SMILES notation for ethyl 4-[3-(dimethylsulfamoyl)benzoyl]thiomorpholine-3-carboxylate?
The canonical SMILES for ethyl 4-[3-(dimethylsulfamoyl)benzoyl]thiomorpholine-3-carboxylate is CCOC(=O)C1CSCCN1C(=O)c1cccc(S(=O)(=O)N(C)C)c1.
What is the InChIKey of ethyl 4-[3-(dimethylsulfamoyl)benzoyl]thiomorpholine-3-carboxylate?
The InChIKey is IDVORUPHKRJUSU-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H22N2O5S2/c1-4-23-16(20)14-11-24-9-8-18(14)15(19)12-6-5-7-13(10-12)25(21,22)17(2)3/h5-7,10,14H,4,8-9,11H2,1-3H3.
What are the key properties of ethyl 4-[3-(dimethylsulfamoyl)benzoyl]thiomorpholine-3-carboxylate?
ethyl 4-[3-(dimethylsulfamoyl)benzoyl]thiomorpholine-3-carboxylate has a molecular weight of 386.50 g/mol, XLogP of 1.06, 5 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 4-[3-(dimethylsulfamoyl)benzoyl]thiomorpholine-3-carboxylate is sourced from PubChem (CID 18146556), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).