(1-methylpiperidin-3-yl) 4-(dimethylsulfamoyl)benzoate chloride

C15H22ClN2O4S- — CID 53352548

IUPAC(1-methylpiperidin-3-yl) 4-(dimethylsulfamoyl)benzoate chloride
SMILESCN1CCCC(OC(=O)c2ccc(S(=O)(=O)N(C)C)cc2)C1.[Cl-]
InChIInChI=1S/C15H22N2O4S.ClH/c1-16(2)22(19,20)14-8-6-12(7-9-14)15(18)21-13-5-4-10-17(3)11-13;/h6-9,13H,4-5,10-11H2,1-3H3;1H/p-1
InChIKeySECHYSMRMHNSND-UHFFFAOYSA-M
MW361.87 g/mol
LogP-1.81
Rot. Bonds4

About (1-methylpiperidin-3-yl) 4-(dimethylsulfamoyl)benzoate chloride

(1-methylpiperidin-3-yl) 4-(dimethylsulfamoyl)benzoate chloride (PubChem CID 53352548) has the molecular formula C15H22ClN2O4S- and a molecular weight of 361.87 g/mol. Its IUPAC name is (1-methylpiperidin-3-yl) 4-(dimethylsulfamoyl)benzoate chloride.

Molecular Properties

Compound Name(1-methylpiperidin-3-yl) 4-(dimethylsulfamoyl)benzoate chloride
PubChem CID53352548
Molecular FormulaC15H22ClN2O4S-
Molecular Weight361.87 g/mol
Exact Mass361.10
IUPAC Name(1-methylpiperidin-3-yl) 4-(dimethylsulfamoyl)benzoate chloride
SMILESCN1CCCC(OC(=O)c2ccc(S(=O)(=O)N(C)C)cc2)C1.[Cl-]
InChIInChI=1S/C15H22N2O4S.ClH/c1-16(2)22(19,20)14-8-6-12(7-9-14)15(18)21-13-5-4-10-17(3)11-13;/h6-9,13H,4-5,10-11H2,1-3H3;1H/p-1
InChIKeySECHYSMRMHNSND-UHFFFAOYSA-M
XLogP-1.81
TPSA66.92 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500361.87
LogP ≤ 5-1.81
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Related Compounds

cyclododecyl 4-(dimethylsulfamoyl)benzoate
CID 5032612
cyclohexyl 4-(dimethylsulfamoyl)benzoate
CID 2079292
(1-methylpiperidin-3-yl) 4-cyanobenzoate
CID 4171248
[(3R)-1-methylpiperidin-3-yl] 4-fluorobenzoate
CID 844358
[(3R)-1-methylpiperidin-3-yl] 2,3-dihydro-1,4-benzodioxine-6-carboxylate
CID 844450
[(3S)-1-methylpiperidin-3-yl] 3,4-dimethoxybenzoate
CID 905590
(1-methylpiperidin-3-yl) 3,5-ditert-butylbenzoate;hydrochloride
CID 2928387
(1-methylpiperidin-3-yl) 3-(3,5-dimethylpiperidin-1-yl)sulfonylbenzoate;hydrochloride
CID 18776230
[(3R)-1-methylpiperidin-3-yl] 2-chlorobenzoate
CID 806606
4-[3-(cyclopropylmethoxy)pyrrolidine-1-carbonyl]-N,N-dimethylbenzenesulfonamide
CID 121197435
[(3S)-1-methylpiperidin-3-yl] 5-methylthiophene-2-carboxylate
CID 2375076
(1-methylpiperidin-3-yl) 2-bromobenzoate
CID 4991215

Frequently Asked Questions

What is the IUPAC name of (1-methylpiperidin-3-yl) 4-(dimethylsulfamoyl)benzoate chloride?
The IUPAC name of (1-methylpiperidin-3-yl) 4-(dimethylsulfamoyl)benzoate chloride (CID 53352548) is (1-methylpiperidin-3-yl) 4-(dimethylsulfamoyl)benzoate chloride.
What is the SMILES notation for (1-methylpiperidin-3-yl) 4-(dimethylsulfamoyl)benzoate chloride?
The canonical SMILES for (1-methylpiperidin-3-yl) 4-(dimethylsulfamoyl)benzoate chloride is CN1CCCC(OC(=O)c2ccc(S(=O)(=O)N(C)C)cc2)C1.[Cl-].
What is the InChIKey of (1-methylpiperidin-3-yl) 4-(dimethylsulfamoyl)benzoate chloride?
The InChIKey is SECHYSMRMHNSND-UHFFFAOYSA-M. The full InChI is InChI=1S/C15H22N2O4S.ClH/c1-16(2)22(19,20)14-8-6-12(7-9-14)15(18)21-13-5-4-10-17(3)11-13;/h6-9,13H,4-5,10-11H2,1-3H3;1H/p-1.
What are the key properties of (1-methylpiperidin-3-yl) 4-(dimethylsulfamoyl)benzoate chloride?
(1-methylpiperidin-3-yl) 4-(dimethylsulfamoyl)benzoate chloride has a molecular weight of 361.87 g/mol, XLogP of -1.81, 4 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (1-methylpiperidin-3-yl) 4-(dimethylsulfamoyl)benzoate chloride is sourced from PubChem (CID 53352548), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).