4-chloro-3-(4-methylpiperidin-1-yl)sulfonylbenzoate

C13H15ClNO4S- — CID 6952489

IUPAC4-chloro-3-(4-methylpiperidin-1-yl)sulfonylbenzoate
SMILESCC1CCN(S(=O)(=O)c2cc(C(=O)[O-])ccc2Cl)CC1
InChIInChI=1S/C13H16ClNO4S/c1-9-4-6-15(7-5-9)20(18,19)12-8-10(13(16)17)2-3-11(12)14/h2-3,8-9H,4-7H2,1H3,(H,16,17)/p-1
InChIKeyINPIDDOSVFAGDF-UHFFFAOYSA-M
MW316.79 g/mol
LogP1.12
Rot. Bonds3

About 4-chloro-3-(4-methylpiperidin-1-yl)sulfonylbenzoate

4-chloro-3-(4-methylpiperidin-1-yl)sulfonylbenzoate (PubChem CID 6952489) has the molecular formula C13H15ClNO4S- and a molecular weight of 316.79 g/mol. Its IUPAC name is 4-chloro-3-(4-methylpiperidin-1-yl)sulfonylbenzoate.

Molecular Properties

Compound Name4-chloro-3-(4-methylpiperidin-1-yl)sulfonylbenzoate
PubChem CID6952489
Molecular FormulaC13H15ClNO4S-
Molecular Weight316.79 g/mol
Exact Mass316.04
IUPAC Name4-chloro-3-(4-methylpiperidin-1-yl)sulfonylbenzoate
SMILESCC1CCN(S(=O)(=O)c2cc(C(=O)[O-])ccc2Cl)CC1
InChIInChI=1S/C13H16ClNO4S/c1-9-4-6-15(7-5-9)20(18,19)12-8-10(13(16)17)2-3-11(12)14/h2-3,8-9H,4-7H2,1H3,(H,16,17)/p-1
InChIKeyINPIDDOSVFAGDF-UHFFFAOYSA-M
XLogP1.12
TPSA77.51 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500316.79
LogP ≤ 51.12
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Related Compounds

4-chloro-3-[(2S,6R)-2,6-dimethylmorpholin-4-yl]sulfonylbenzoate
CID 2412224
4-chloro-3-[(2R,6R)-2,6-dimethylmorpholin-4-yl]sulfonylbenzoate
CID 2412227
1-(2-chloro-5-methylsulfonylphenyl)sulfonyl-4-methylpiperidine
CID 35295703
(2R)-1-(5-carboxylato-2-chlorophenyl)sulfonylpyrrolidine-2-carboxylate
CID 2327746
(4-chloro-3-methylsulfonylphenyl)-(4-methylpiperidin-1-yl)methanone
CID 26773669
N-(3,5-dichlorophenyl)-4-fluoro-3-(4-methylpiperidin-1-yl)sulfonylbenzamide
CID 4075000
3-bromo-4-(4-methylpiperidin-1-yl)sulfonylbenzoic acid
CID 22748535
4-chloro-3-(2,6-dimethylmorpholin-4-yl)sulfonylbenzoic acid
CID 3851171
4-chloro-N-cyclohexyl-N-methyl-3-piperidin-1-ylsulfonylbenzamide
CID 27670624
4-chloro-3-[3-(methoxymethyl)pyrrolidin-1-yl]sulfonylbenzoic acid
CID 64569842
4-methyl-3-piperidin-1-ylsulfonylbenzoate
CID 2057274
2-bromo-4-chloro-5-(4-methylpiperidin-1-yl)sulfonylbenzoic acid
CID 20506044

Frequently Asked Questions

What is the IUPAC name of 4-chloro-3-(4-methylpiperidin-1-yl)sulfonylbenzoate?
The IUPAC name of 4-chloro-3-(4-methylpiperidin-1-yl)sulfonylbenzoate (CID 6952489) is 4-chloro-3-(4-methylpiperidin-1-yl)sulfonylbenzoate.
What is the SMILES notation for 4-chloro-3-(4-methylpiperidin-1-yl)sulfonylbenzoate?
The canonical SMILES for 4-chloro-3-(4-methylpiperidin-1-yl)sulfonylbenzoate is CC1CCN(S(=O)(=O)c2cc(C(=O)[O-])ccc2Cl)CC1.
What is the InChIKey of 4-chloro-3-(4-methylpiperidin-1-yl)sulfonylbenzoate?
The InChIKey is INPIDDOSVFAGDF-UHFFFAOYSA-M. The full InChI is InChI=1S/C13H16ClNO4S/c1-9-4-6-15(7-5-9)20(18,19)12-8-10(13(16)17)2-3-11(12)14/h2-3,8-9H,4-7H2,1H3,(H,16,17)/p-1.
What are the key properties of 4-chloro-3-(4-methylpiperidin-1-yl)sulfonylbenzoate?
4-chloro-3-(4-methylpiperidin-1-yl)sulfonylbenzoate has a molecular weight of 316.79 g/mol, XLogP of 1.12, 3 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-chloro-3-(4-methylpiperidin-1-yl)sulfonylbenzoate is sourced from PubChem (CID 6952489), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).