ethyl 4-[2-chloro-5-(dimethylsulfamoyl)benzoyl]thiomorpholine-3-carboxylate

C16H21ClN2O5S2 — CID 18146581

IUPACethyl 4-[2-chloro-5-(dimethylsulfamoyl)benzoyl]thiomorpholine-3-carboxylate
SMILESCCOC(=O)C1CSCCN1C(=O)c1cc(S(=O)(=O)N(C)C)ccc1Cl
InChIInChI=1S/C16H21ClN2O5S2/c1-4-24-16(21)14-10-25-8-7-19(14)15(20)12-9-11(5-6-13(12)17)26(22,23)18(2)3/h5-6,9,14H,4,7-8,10H2,1-3H3
InChIKeyURHXJXMOOQMFCQ-UHFFFAOYSA-N
MW420.94 g/mol
LogP1.71
Rot. Bonds5

About ethyl 4-[2-chloro-5-(dimethylsulfamoyl)benzoyl]thiomorpholine-3-carboxylate

ethyl 4-[2-chloro-5-(dimethylsulfamoyl)benzoyl]thiomorpholine-3-carboxylate (PubChem CID 18146581) has the molecular formula C16H21ClN2O5S2 and a molecular weight of 420.94 g/mol. Its IUPAC name is ethyl 4-[2-chloro-5-(dimethylsulfamoyl)benzoyl]thiomorpholine-3-carboxylate.

Molecular Properties

Compound Nameethyl 4-[2-chloro-5-(dimethylsulfamoyl)benzoyl]thiomorpholine-3-carboxylate
PubChem CID18146581
Molecular FormulaC16H21ClN2O5S2
Molecular Weight420.94 g/mol
Exact Mass420.06
IUPAC Nameethyl 4-[2-chloro-5-(dimethylsulfamoyl)benzoyl]thiomorpholine-3-carboxylate
SMILESCCOC(=O)C1CSCCN1C(=O)c1cc(S(=O)(=O)N(C)C)ccc1Cl
InChIInChI=1S/C16H21ClN2O5S2/c1-4-24-16(21)14-10-25-8-7-19(14)15(20)12-9-11(5-6-13(12)17)26(22,23)18(2)3/h5-6,9,14H,4,7-8,10H2,1-3H3
InChIKeyURHXJXMOOQMFCQ-UHFFFAOYSA-N
XLogP1.71
TPSA83.99 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500420.94
LogP ≤ 51.71
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-[3-(dimethylsulfamoyl)benzoyl]thiomorpholine-3-carboxylate
CID 18146556
ethyl 4-(2-chlorofuran-3-carbonyl)thiomorpholine-3-carboxylate
CID 106686228
ethyl 4-(5-amino-2-fluorobenzoyl)thiomorpholine-3-carboxylate
CID 61111666
ethyl 4-(2-amino-6-chlorobenzoyl)thiomorpholine-3-carboxylate
CID 63658424
ethyl 4-(4-chloropyridine-2-carbonyl)thiomorpholine-3-carboxylate
CID 60716375
ethyl 4-(5-bromo-2-fluorobenzoyl)thiomorpholine-3-carboxylate
CID 60718033
3-(azetidine-1-carbonyl)-4-chloro-N,N-dimethylbenzenesulfonamide
CID 78802366
ethyl 4-(4-amino-5-methylthiophene-2-carbonyl)thiomorpholine-3-carboxylate
CID 61113750
ethyl 4-acetylthiomorpholine-3-carboxylate
CID 60718017
ethyl 4-[(4-chlorophenyl)carbamoyl]thiomorpholine-3-carboxylate
CID 23343409
ethyl 4-(2-chloroacetyl)thiomorpholine-3-carboxylate
CID 60719108

Frequently Asked Questions

What is the IUPAC name of ethyl 4-[2-chloro-5-(dimethylsulfamoyl)benzoyl]thiomorpholine-3-carboxylate?
The IUPAC name of ethyl 4-[2-chloro-5-(dimethylsulfamoyl)benzoyl]thiomorpholine-3-carboxylate (CID 18146581) is ethyl 4-[2-chloro-5-(dimethylsulfamoyl)benzoyl]thiomorpholine-3-carboxylate.
What is the SMILES notation for ethyl 4-[2-chloro-5-(dimethylsulfamoyl)benzoyl]thiomorpholine-3-carboxylate?
The canonical SMILES for ethyl 4-[2-chloro-5-(dimethylsulfamoyl)benzoyl]thiomorpholine-3-carboxylate is CCOC(=O)C1CSCCN1C(=O)c1cc(S(=O)(=O)N(C)C)ccc1Cl.
What is the InChIKey of ethyl 4-[2-chloro-5-(dimethylsulfamoyl)benzoyl]thiomorpholine-3-carboxylate?
The InChIKey is URHXJXMOOQMFCQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H21ClN2O5S2/c1-4-24-16(21)14-10-25-8-7-19(14)15(20)12-9-11(5-6-13(12)17)26(22,23)18(2)3/h5-6,9,14H,4,7-8,10H2,1-3H3.
What are the key properties of ethyl 4-[2-chloro-5-(dimethylsulfamoyl)benzoyl]thiomorpholine-3-carboxylate?
ethyl 4-[2-chloro-5-(dimethylsulfamoyl)benzoyl]thiomorpholine-3-carboxylate has a molecular weight of 420.94 g/mol, XLogP of 1.71, 5 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 4-[2-chloro-5-(dimethylsulfamoyl)benzoyl]thiomorpholine-3-carboxylate is sourced from PubChem (CID 18146581), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).