[2-[(2,5-dimethylpyrazol-3-yl)amino]-2-oxoethyl] 4-chloro-3-(3-methylpiperidin-1-yl)sulfonylbenzoate

C20H25ClN4O5S — CID 16577398

IUPAC[2-[(2,5-dimethylpyrazol-3-yl)amino]-2-oxoethyl] 4-chloro-3-(3-methylpiperidin-1-yl)sulfonylbenzoate
SMILESCc1cc(NC(=O)COC(=O)c2ccc(Cl)c(S(=O)(=O)N3CCCC(C)C3)c2)n(C)n1
InChIInChI=1S/C20H25ClN4O5S/c1-13-5-4-8-25(11-13)31(28,29)17-10-15(6-7-16(17)21)20(27)30-12-19(26)22-18-9-14(2)23-24(18)3/h6-7,9-10,13H,4-5,8,11-12H2,1-3H3,(H,22,26)
InChIKeyCMOYPJBZVOCBMZ-UHFFFAOYSA-N
MW468.96 g/mol
LogP2.60
Rot. Bonds6

About [2-[(2,5-dimethylpyrazol-3-yl)amino]-2-oxoethyl] 4-chloro-3-(3-methylpiperidin-1-yl)sulfonylbenzoate

[2-[(2,5-dimethylpyrazol-3-yl)amino]-2-oxoethyl] 4-chloro-3-(3-methylpiperidin-1-yl)sulfonylbenzoate (PubChem CID 16577398) has the molecular formula C20H25ClN4O5S and a molecular weight of 468.96 g/mol. Its IUPAC name is [2-[(2,5-dimethylpyrazol-3-yl)amino]-2-oxoethyl] 4-chloro-3-(3-methylpiperidin-1-yl)sulfonylbenzoate.

Molecular Properties

Compound Name[2-[(2,5-dimethylpyrazol-3-yl)amino]-2-oxoethyl] 4-chloro-3-(3-methylpiperidin-1-yl)sulfonylbenzoate
PubChem CID16577398
Molecular FormulaC20H25ClN4O5S
Molecular Weight468.96 g/mol
Exact Mass468.12
IUPAC Name[2-[(2,5-dimethylpyrazol-3-yl)amino]-2-oxoethyl] 4-chloro-3-(3-methylpiperidin-1-yl)sulfonylbenzoate
SMILESCc1cc(NC(=O)COC(=O)c2ccc(Cl)c(S(=O)(=O)N3CCCC(C)C3)c2)n(C)n1
InChIInChI=1S/C20H25ClN4O5S/c1-13-5-4-8-25(11-13)31(28,29)17-10-15(6-7-16(17)21)20(27)30-12-19(26)22-18-9-14(2)23-24(18)3/h6-7,9-10,13H,4-5,8,11-12H2,1-3H3,(H,22,26)
InChIKeyCMOYPJBZVOCBMZ-UHFFFAOYSA-N
XLogP2.60
TPSA110.60 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500468.96
LogP ≤ 52.60
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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Related Compounds

[2-(tert-butylamino)-2-oxoethyl] 4-chloro-3-(3-methylpiperidin-1-yl)sulfonylbenzoate
CID 16504066
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CID 2609330
[2-(1,2-oxazol-3-ylamino)-2-oxoethyl] 4-chloro-3-(3-methylpiperidin-1-yl)sulfonylbenzoate
CID 16592158
[2-[di(propan-2-yl)amino]-2-oxoethyl] 4-chloro-3-(3-methylpiperidin-1-yl)sulfonylbenzoate
CID 3582523
(2-oxo-2-propan-2-yloxyethyl) 4-chloro-3-(3-methylpiperidin-1-yl)sulfonylbenzoate
CID 24530164
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CID 55401048
[2-[1-(2-methylphenyl)ethylamino]-2-oxoethyl] 4-chloro-3-(3-methylpiperidin-1-yl)sulfonylbenzoate
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[2-(1-adamantyl)-2-oxoethyl] 4-chloro-3-(3-methylpiperidin-1-yl)sulfonylbenzoate
CID 3887722
[2-[(4-methylcyclohexyl)amino]-2-oxoethyl] 4-chloro-3-piperidin-1-ylsulfonylbenzoate
CID 42970356
[2-[(4-methyl-1,3-thiazol-2-yl)amino]-2-oxoethyl] 4-chloro-3-piperidin-1-ylsulfonylbenzoate
CID 55313713
[2-(furan-2-ylmethylcarbamoylamino)-2-oxoethyl] 4-chloro-3-(3-methylpiperidin-1-yl)sulfonylbenzoate
CID 16504076
[(3S)-3-cyano-3-(4-methyl-1,3-thiazol-2-yl)-2-oxopropyl] 4-chloro-3-[(3S)-3-methylpiperidin-1-yl]sulfonylbenzoate
CID 41071855

Frequently Asked Questions

What is the IUPAC name of [2-[(2,5-dimethylpyrazol-3-yl)amino]-2-oxoethyl] 4-chloro-3-(3-methylpiperidin-1-yl)sulfonylbenzoate?
The IUPAC name of [2-[(2,5-dimethylpyrazol-3-yl)amino]-2-oxoethyl] 4-chloro-3-(3-methylpiperidin-1-yl)sulfonylbenzoate (CID 16577398) is [2-[(2,5-dimethylpyrazol-3-yl)amino]-2-oxoethyl] 4-chloro-3-(3-methylpiperidin-1-yl)sulfonylbenzoate.
What is the SMILES notation for [2-[(2,5-dimethylpyrazol-3-yl)amino]-2-oxoethyl] 4-chloro-3-(3-methylpiperidin-1-yl)sulfonylbenzoate?
The canonical SMILES for [2-[(2,5-dimethylpyrazol-3-yl)amino]-2-oxoethyl] 4-chloro-3-(3-methylpiperidin-1-yl)sulfonylbenzoate is Cc1cc(NC(=O)COC(=O)c2ccc(Cl)c(S(=O)(=O)N3CCCC(C)C3)c2)n(C)n1.
What is the InChIKey of [2-[(2,5-dimethylpyrazol-3-yl)amino]-2-oxoethyl] 4-chloro-3-(3-methylpiperidin-1-yl)sulfonylbenzoate?
The InChIKey is CMOYPJBZVOCBMZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H25ClN4O5S/c1-13-5-4-8-25(11-13)31(28,29)17-10-15(6-7-16(17)21)20(27)30-12-19(26)22-18-9-14(2)23-24(18)3/h6-7,9-10,13H,4-5,8,11-12H2,1-3H3,(H,22,26).
What are the key properties of [2-[(2,5-dimethylpyrazol-3-yl)amino]-2-oxoethyl] 4-chloro-3-(3-methylpiperidin-1-yl)sulfonylbenzoate?
[2-[(2,5-dimethylpyrazol-3-yl)amino]-2-oxoethyl] 4-chloro-3-(3-methylpiperidin-1-yl)sulfonylbenzoate has a molecular weight of 468.96 g/mol, XLogP of 2.60, 6 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for [2-[(2,5-dimethylpyrazol-3-yl)amino]-2-oxoethyl] 4-chloro-3-(3-methylpiperidin-1-yl)sulfonylbenzoate is sourced from PubChem (CID 16577398), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).