[2-(4-chloro-2-methoxy-5-methylanilino)-2-oxoethyl] 4-(4-methylpiperidin-1-yl)sulfonylbenzoate

C23H27ClN2O6S — CID 30558416

IUPAC[2-(4-chloro-2-methoxy-5-methylanilino)-2-oxoethyl] 4-(4-methylpiperidin-1-yl)sulfonylbenzoate
SMILESCOc1cc(Cl)c(C)cc1NC(=O)COC(=O)c1ccc(S(=O)(=O)N2CCC(C)CC2)cc1
InChIInChI=1S/C23H27ClN2O6S/c1-15-8-10-26(11-9-15)33(29,30)18-6-4-17(5-7-18)23(28)32-14-22(27)25-20-12-16(2)19(24)13-21(20)31-3/h4-7,12-13,15H,8-11,14H2,1-3H3,(H,25,27)
InChIKeyKSQHWZZBRHXXRG-UHFFFAOYSA-N
MW495.00 g/mol
LogP3.87
Rot. Bonds7

About [2-(4-chloro-2-methoxy-5-methylanilino)-2-oxoethyl] 4-(4-methylpiperidin-1-yl)sulfonylbenzoate

[2-(4-chloro-2-methoxy-5-methylanilino)-2-oxoethyl] 4-(4-methylpiperidin-1-yl)sulfonylbenzoate (PubChem CID 30558416) has the molecular formula C23H27ClN2O6S and a molecular weight of 495.00 g/mol. Its IUPAC name is [2-(4-chloro-2-methoxy-5-methylanilino)-2-oxoethyl] 4-(4-methylpiperidin-1-yl)sulfonylbenzoate.

Molecular Properties

Compound Name[2-(4-chloro-2-methoxy-5-methylanilino)-2-oxoethyl] 4-(4-methylpiperidin-1-yl)sulfonylbenzoate
PubChem CID30558416
Molecular FormulaC23H27ClN2O6S
Molecular Weight495.00 g/mol
Exact Mass494.13
IUPAC Name[2-(4-chloro-2-methoxy-5-methylanilino)-2-oxoethyl] 4-(4-methylpiperidin-1-yl)sulfonylbenzoate
SMILESCOc1cc(Cl)c(C)cc1NC(=O)COC(=O)c1ccc(S(=O)(=O)N2CCC(C)CC2)cc1
InChIInChI=1S/C23H27ClN2O6S/c1-15-8-10-26(11-9-15)33(29,30)18-6-4-17(5-7-18)23(28)32-14-22(27)25-20-12-16(2)19(24)13-21(20)31-3/h4-7,12-13,15H,8-11,14H2,1-3H3,(H,25,27)
InChIKeyKSQHWZZBRHXXRG-UHFFFAOYSA-N
XLogP3.87
TPSA102.01 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500495.00
LogP ≤ 53.87
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Related Compounds

[2-(2-chloro-4,6-dimethylanilino)-2-oxoethyl] 4-(4-methylpiperidin-1-yl)sulfonylbenzoate
CID 30478014
[2-(5-chloro-2-methoxyanilino)-2-oxoethyl] 4-piperidin-1-ylsulfonylbenzoate
CID 2557205
[2-(2-bromoanilino)-2-oxoethyl] 4-(4-methylpiperidin-1-yl)sulfonylbenzoate
CID 30522169
[2-(4-chloro-2-methoxy-5-methylanilino)-2-oxoethyl] 3,5-ditert-butylbenzoate
CID 2344672
[2-(4-chloro-2-methoxy-5-methylanilino)-2-oxoethyl] 4-methoxy-3-sulfamoylbenzoate
CID 42984985
[2-(4-chloro-2-methoxy-5-methylanilino)-2-oxoethyl] 1-(4-fluorophenyl)sulfonylpiperidine-3-carboxylate
CID 46659170
[2-(2,5-dimethoxyanilino)-2-oxoethyl] 4-piperidin-1-ylsulfonylbenzoate
CID 4856785
[2-(4-chloro-2-methoxy-5-methylanilino)-2-oxoethyl] 1-ethylsulfonylpiperidine-4-carboxylate
CID 46609342
[2-(4-methyl-3-nitroanilino)-2-oxoethyl] 4-(4-methylpiperidin-1-yl)sulfonylbenzoate
CID 30425129
[2-(3-chloro-4-methoxyanilino)-2-oxoethyl] 4-pyrrolidin-1-ylsulfonylbenzoate
CID 2715766
N-[2-methoxy-5-(4-methylpiperidin-1-yl)sulfonylphenyl]propanamide
CID 27211523
[2-(5-tert-butyl-2-methoxyanilino)-2-oxoethyl] 4-morpholin-4-ylsulfonylbenzoate
CID 5099345

Frequently Asked Questions

What is the IUPAC name of [2-(4-chloro-2-methoxy-5-methylanilino)-2-oxoethyl] 4-(4-methylpiperidin-1-yl)sulfonylbenzoate?
The IUPAC name of [2-(4-chloro-2-methoxy-5-methylanilino)-2-oxoethyl] 4-(4-methylpiperidin-1-yl)sulfonylbenzoate (CID 30558416) is [2-(4-chloro-2-methoxy-5-methylanilino)-2-oxoethyl] 4-(4-methylpiperidin-1-yl)sulfonylbenzoate.
What is the SMILES notation for [2-(4-chloro-2-methoxy-5-methylanilino)-2-oxoethyl] 4-(4-methylpiperidin-1-yl)sulfonylbenzoate?
The canonical SMILES for [2-(4-chloro-2-methoxy-5-methylanilino)-2-oxoethyl] 4-(4-methylpiperidin-1-yl)sulfonylbenzoate is COc1cc(Cl)c(C)cc1NC(=O)COC(=O)c1ccc(S(=O)(=O)N2CCC(C)CC2)cc1.
What is the InChIKey of [2-(4-chloro-2-methoxy-5-methylanilino)-2-oxoethyl] 4-(4-methylpiperidin-1-yl)sulfonylbenzoate?
The InChIKey is KSQHWZZBRHXXRG-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H27ClN2O6S/c1-15-8-10-26(11-9-15)33(29,30)18-6-4-17(5-7-18)23(28)32-14-22(27)25-20-12-16(2)19(24)13-21(20)31-3/h4-7,12-13,15H,8-11,14H2,1-3H3,(H,25,27).
What are the key properties of [2-(4-chloro-2-methoxy-5-methylanilino)-2-oxoethyl] 4-(4-methylpiperidin-1-yl)sulfonylbenzoate?
[2-(4-chloro-2-methoxy-5-methylanilino)-2-oxoethyl] 4-(4-methylpiperidin-1-yl)sulfonylbenzoate has a molecular weight of 495.00 g/mol, XLogP of 3.87, 7 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [2-(4-chloro-2-methoxy-5-methylanilino)-2-oxoethyl] 4-(4-methylpiperidin-1-yl)sulfonylbenzoate is sourced from PubChem (CID 30558416), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).