methyl 3-chloro-4-(2,3-dimethylpiperazin-1-yl)sulfonylbenzoate

C14H19ClN2O4S — CID 120726046

IUPACmethyl 3-chloro-4-(2,3-dimethylpiperazin-1-yl)sulfonylbenzoate
SMILESCOC(=O)c1ccc(S(=O)(=O)N2CCNC(C)C2C)c(Cl)c1
InChIInChI=1S/C14H19ClN2O4S/c1-9-10(2)17(7-6-16-9)22(19,20)13-5-4-11(8-12(13)15)14(18)21-3/h4-5,8-10,16H,6-7H2,1-3H3
InChIKeyMMDKDTJFPLMHCQ-UHFFFAOYSA-N
MW346.84 g/mol
LogP1.50
Rot. Bonds3

About methyl 3-chloro-4-(2,3-dimethylpiperazin-1-yl)sulfonylbenzoate

methyl 3-chloro-4-(2,3-dimethylpiperazin-1-yl)sulfonylbenzoate (PubChem CID 120726046) has the molecular formula C14H19ClN2O4S and a molecular weight of 346.84 g/mol. Its IUPAC name is methyl 3-chloro-4-(2,3-dimethylpiperazin-1-yl)sulfonylbenzoate.

Molecular Properties

Compound Namemethyl 3-chloro-4-(2,3-dimethylpiperazin-1-yl)sulfonylbenzoate
PubChem CID120726046
Molecular FormulaC14H19ClN2O4S
Molecular Weight346.84 g/mol
Exact Mass346.08
IUPAC Namemethyl 3-chloro-4-(2,3-dimethylpiperazin-1-yl)sulfonylbenzoate
SMILESCOC(=O)c1ccc(S(=O)(=O)N2CCNC(C)C2C)c(Cl)c1
InChIInChI=1S/C14H19ClN2O4S/c1-9-10(2)17(7-6-16-9)22(19,20)13-5-4-11(8-12(13)15)14(18)21-3/h4-5,8-10,16H,6-7H2,1-3H3
InChIKeyMMDKDTJFPLMHCQ-UHFFFAOYSA-N
XLogP1.50
TPSA75.71 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500346.84
LogP ≤ 51.50
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

1-(2,4-dichlorophenyl)sulfonyl-2,3-dimethylpiperazine
CID 120725527
(2S,3S)-1-(2-chloro-4-methoxycarbonylphenyl)sulfonyl-2-methylpiperidine-3-carboxylic acid
CID 122105195
methyl 2-(2,3-dimethylpiperazin-1-yl)sulfonyl-5-methylbenzoate
CID 120725425
methyl 4-(4-aminopiperidin-1-yl)sulfonyl-3-chlorobenzoate
CID 119959200
1-(2-chloro-4-methoxycarbonylphenyl)sulfonyl-6-methylpiperidine-3-carboxylic acid
CID 122104267
methyl 3-methyl-4-(3-methylpiperazin-1-yl)sulfonylbenzoate
CID 119982237
methyl 3-chloro-4-(dimethylsulfamoyl)benzoate
CID 52857534
methyl 3-chloro-4-(pyrrolidin-3-ylsulfamoyl)benzoate
CID 119967067
methyl 3-bromo-4-(2-methylpiperazin-1-yl)sulfonylbenzoate;hydrochloride
CID 119969763
methyl 3-chloro-4-[3-(methylaminomethyl)piperidin-1-yl]sulfonylbenzoate
CID 119961224
1-(2,4-dimethylphenyl)sulfonyl-2,3-dimethylpiperazine
CID 120725689
2,3-dimethyl-1-(2,4,6-trichlorophenyl)sulfonylpiperazine
CID 120725706

Frequently Asked Questions

What is the IUPAC name of methyl 3-chloro-4-(2,3-dimethylpiperazin-1-yl)sulfonylbenzoate?
The IUPAC name of methyl 3-chloro-4-(2,3-dimethylpiperazin-1-yl)sulfonylbenzoate (CID 120726046) is methyl 3-chloro-4-(2,3-dimethylpiperazin-1-yl)sulfonylbenzoate.
What is the SMILES notation for methyl 3-chloro-4-(2,3-dimethylpiperazin-1-yl)sulfonylbenzoate?
The canonical SMILES for methyl 3-chloro-4-(2,3-dimethylpiperazin-1-yl)sulfonylbenzoate is COC(=O)c1ccc(S(=O)(=O)N2CCNC(C)C2C)c(Cl)c1.
What is the InChIKey of methyl 3-chloro-4-(2,3-dimethylpiperazin-1-yl)sulfonylbenzoate?
The InChIKey is MMDKDTJFPLMHCQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H19ClN2O4S/c1-9-10(2)17(7-6-16-9)22(19,20)13-5-4-11(8-12(13)15)14(18)21-3/h4-5,8-10,16H,6-7H2,1-3H3.
What are the key properties of methyl 3-chloro-4-(2,3-dimethylpiperazin-1-yl)sulfonylbenzoate?
methyl 3-chloro-4-(2,3-dimethylpiperazin-1-yl)sulfonylbenzoate has a molecular weight of 346.84 g/mol, XLogP of 1.50, 3 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 3-chloro-4-(2,3-dimethylpiperazin-1-yl)sulfonylbenzoate is sourced from PubChem (CID 120726046), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).