methyl 4-chloro-3-[4-(dimethylsulfamoyl)piperazin-1-yl]benzoate

C14H20ClN3O4S — CID 113078664

IUPACmethyl 4-chloro-3-[4-(dimethylsulfamoyl)piperazin-1-yl]benzoate
SMILESCOC(=O)c1ccc(Cl)c(N2CCN(S(=O)(=O)N(C)C)CC2)c1
InChIInChI=1S/C14H20ClN3O4S/c1-16(2)23(20,21)18-8-6-17(7-9-18)13-10-11(14(19)22-3)4-5-12(13)15/h4-5,10H,6-9H2,1-3H3
InChIKeyVTNDUDLLJZZPRK-UHFFFAOYSA-N
MW361.85 g/mol
LogP1.05
Rot. Bonds4

About methyl 4-chloro-3-[4-(dimethylsulfamoyl)piperazin-1-yl]benzoate

methyl 4-chloro-3-[4-(dimethylsulfamoyl)piperazin-1-yl]benzoate (PubChem CID 113078664) has the molecular formula C14H20ClN3O4S and a molecular weight of 361.85 g/mol. Its IUPAC name is methyl 4-chloro-3-[4-(dimethylsulfamoyl)piperazin-1-yl]benzoate.

Molecular Properties

Compound Namemethyl 4-chloro-3-[4-(dimethylsulfamoyl)piperazin-1-yl]benzoate
PubChem CID113078664
Molecular FormulaC14H20ClN3O4S
Molecular Weight361.85 g/mol
Exact Mass361.09
IUPAC Namemethyl 4-chloro-3-[4-(dimethylsulfamoyl)piperazin-1-yl]benzoate
SMILESCOC(=O)c1ccc(Cl)c(N2CCN(S(=O)(=O)N(C)C)CC2)c1
InChIInChI=1S/C14H20ClN3O4S/c1-16(2)23(20,21)18-8-6-17(7-9-18)13-10-11(14(19)22-3)4-5-12(13)15/h4-5,10H,6-9H2,1-3H3
InChIKeyVTNDUDLLJZZPRK-UHFFFAOYSA-N
XLogP1.05
TPSA70.16 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500361.85
LogP ≤ 51.05
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Related Compounds

methyl 4-chloro-3-morpholin-4-ylbenzoate
CID 7148400
methyl 3-(4-butanoylpiperazin-1-yl)-4-chlorobenzoate
CID 113078614
methyl 4-[4-(2-chlorophenyl)piperazin-1-yl]sulfonylbenzoate
CID 26527277
methyl 4-chloro-3-[4-[methyl(methylsulfonyl)amino]piperidin-1-yl]sulfonylbenzoate
CID 47080515
methyl 3-chloro-4-(dimethylsulfamoyl)benzoate
CID 52857534
methyl 4-chloro-3-morpholin-4-ylsulfonylbenzoate
CID 779077
methyl 4-chloro-3-[4-(2,5-dimethylphenyl)sulfonylpiperazin-1-yl]sulfonylbenzoate
CID 30872303
methyl 4-chloro-3-(piperidin-1-ylsulfonylamino)benzoate
CID 110705948
methyl 3-(4-acetylpiperazin-1-yl)-4-aminobenzoate
CID 82785791
methyl 4-[4-(3-chlorophenyl)sulfonylpiperazin-1-yl]benzoate
CID 113078610
methyl 4-chloro-3-chlorosulfonylbenzoate
CID 18071846
4-chloro-3-pyrrolidin-1-ylbenzoic acid
CID 7148434

Frequently Asked Questions

What is the IUPAC name of methyl 4-chloro-3-[4-(dimethylsulfamoyl)piperazin-1-yl]benzoate?
The IUPAC name of methyl 4-chloro-3-[4-(dimethylsulfamoyl)piperazin-1-yl]benzoate (CID 113078664) is methyl 4-chloro-3-[4-(dimethylsulfamoyl)piperazin-1-yl]benzoate.
What is the SMILES notation for methyl 4-chloro-3-[4-(dimethylsulfamoyl)piperazin-1-yl]benzoate?
The canonical SMILES for methyl 4-chloro-3-[4-(dimethylsulfamoyl)piperazin-1-yl]benzoate is COC(=O)c1ccc(Cl)c(N2CCN(S(=O)(=O)N(C)C)CC2)c1.
What is the InChIKey of methyl 4-chloro-3-[4-(dimethylsulfamoyl)piperazin-1-yl]benzoate?
The InChIKey is VTNDUDLLJZZPRK-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H20ClN3O4S/c1-16(2)23(20,21)18-8-6-17(7-9-18)13-10-11(14(19)22-3)4-5-12(13)15/h4-5,10H,6-9H2,1-3H3.
What are the key properties of methyl 4-chloro-3-[4-(dimethylsulfamoyl)piperazin-1-yl]benzoate?
methyl 4-chloro-3-[4-(dimethylsulfamoyl)piperazin-1-yl]benzoate has a molecular weight of 361.85 g/mol, XLogP of 1.05, 4 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 4-chloro-3-[4-(dimethylsulfamoyl)piperazin-1-yl]benzoate is sourced from PubChem (CID 113078664), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).