[2-[di(propan-2-yl)amino]-2-oxoethyl] 4-chloro-3-(3-methylpiperidin-1-yl)sulfonylbenzoate

C21H31ClN2O5S — CID 3582523

IUPAC[2-[di(propan-2-yl)amino]-2-oxoethyl] 4-chloro-3-(3-methylpiperidin-1-yl)sulfonylbenzoate
SMILESCC1CCCN(S(=O)(=O)c2cc(C(=O)OCC(=O)N(C(C)C)C(C)C)ccc2Cl)C1
InChIInChI=1S/C21H31ClN2O5S/c1-14(2)24(15(3)4)20(25)13-29-21(26)17-8-9-18(22)19(11-17)30(27,28)23-10-6-7-16(5)12-23/h8-9,11,14-16H,6-7,10,12-13H2,1-5H3
InChIKeyILNOAIRRZDLILU-UHFFFAOYSA-N
MW459.01 g/mol
LogP3.56
Rot. Bonds7

About [2-[di(propan-2-yl)amino]-2-oxoethyl] 4-chloro-3-(3-methylpiperidin-1-yl)sulfonylbenzoate

[2-[di(propan-2-yl)amino]-2-oxoethyl] 4-chloro-3-(3-methylpiperidin-1-yl)sulfonylbenzoate (PubChem CID 3582523) has the molecular formula C21H31ClN2O5S and a molecular weight of 459.01 g/mol. Its IUPAC name is [2-[di(propan-2-yl)amino]-2-oxoethyl] 4-chloro-3-(3-methylpiperidin-1-yl)sulfonylbenzoate.

Molecular Properties

Compound Name[2-[di(propan-2-yl)amino]-2-oxoethyl] 4-chloro-3-(3-methylpiperidin-1-yl)sulfonylbenzoate
PubChem CID3582523
Molecular FormulaC21H31ClN2O5S
Molecular Weight459.01 g/mol
Exact Mass458.16
IUPAC Name[2-[di(propan-2-yl)amino]-2-oxoethyl] 4-chloro-3-(3-methylpiperidin-1-yl)sulfonylbenzoate
SMILESCC1CCCN(S(=O)(=O)c2cc(C(=O)OCC(=O)N(C(C)C)C(C)C)ccc2Cl)C1
InChIInChI=1S/C21H31ClN2O5S/c1-14(2)24(15(3)4)20(25)13-29-21(26)17-8-9-18(22)19(11-17)30(27,28)23-10-6-7-16(5)12-23/h8-9,11,14-16H,6-7,10,12-13H2,1-5H3
InChIKeyILNOAIRRZDLILU-UHFFFAOYSA-N
XLogP3.56
TPSA83.99 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500459.01
LogP ≤ 53.56
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Related Compounds

(2-oxo-2-propan-2-yloxyethyl) 4-chloro-3-(3-methylpiperidin-1-yl)sulfonylbenzoate
CID 24530164
[2-(azocan-1-yl)-2-oxoethyl] 4-chloro-3-(3-methylpiperidin-1-yl)sulfonylbenzoate
CID 55401048
[2-(tert-butylamino)-2-oxoethyl] 4-chloro-3-(3-methylpiperidin-1-yl)sulfonylbenzoate
CID 16504066
[2-(tert-butylamino)-2-oxoethyl] 4-chloro-3-[(3S)-3-methylpiperidin-1-yl]sulfonylbenzoate
CID 2609330
[2-(1-adamantyl)-2-oxoethyl] 4-chloro-3-(3-methylpiperidin-1-yl)sulfonylbenzoate
CID 3887722
[2-[1-(2-methylphenyl)ethylamino]-2-oxoethyl] 4-chloro-3-(3-methylpiperidin-1-yl)sulfonylbenzoate
CID 42984993
[1-oxo-1-(propan-2-ylamino)propan-2-yl] 4-chloro-3-(3-methylpiperidin-1-yl)sulfonylbenzoate
CID 46810950
[2-(1,2-oxazol-3-ylamino)-2-oxoethyl] 4-chloro-3-(3-methylpiperidin-1-yl)sulfonylbenzoate
CID 16592158
[2-[(2,5-dimethylpyrazol-3-yl)amino]-2-oxoethyl] 4-chloro-3-(3-methylpiperidin-1-yl)sulfonylbenzoate
CID 16577398
(4-cyanophenyl)methyl 4-chloro-3-(3-methylpiperidin-1-yl)sulfonylbenzoate
CID 16504086
(4-methoxyphenyl) 4-chloro-3-(3-methylpiperidin-1-yl)sulfonylbenzoate
CID 18207366
[2-[cyclohexyl(methyl)amino]-2-oxoethyl] 4-chloro-3-piperidin-1-ylsulfonylbenzoate
CID 4877834

Frequently Asked Questions

What is the IUPAC name of [2-[di(propan-2-yl)amino]-2-oxoethyl] 4-chloro-3-(3-methylpiperidin-1-yl)sulfonylbenzoate?
The IUPAC name of [2-[di(propan-2-yl)amino]-2-oxoethyl] 4-chloro-3-(3-methylpiperidin-1-yl)sulfonylbenzoate (CID 3582523) is [2-[di(propan-2-yl)amino]-2-oxoethyl] 4-chloro-3-(3-methylpiperidin-1-yl)sulfonylbenzoate.
What is the SMILES notation for [2-[di(propan-2-yl)amino]-2-oxoethyl] 4-chloro-3-(3-methylpiperidin-1-yl)sulfonylbenzoate?
The canonical SMILES for [2-[di(propan-2-yl)amino]-2-oxoethyl] 4-chloro-3-(3-methylpiperidin-1-yl)sulfonylbenzoate is CC1CCCN(S(=O)(=O)c2cc(C(=O)OCC(=O)N(C(C)C)C(C)C)ccc2Cl)C1.
What is the InChIKey of [2-[di(propan-2-yl)amino]-2-oxoethyl] 4-chloro-3-(3-methylpiperidin-1-yl)sulfonylbenzoate?
The InChIKey is ILNOAIRRZDLILU-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H31ClN2O5S/c1-14(2)24(15(3)4)20(25)13-29-21(26)17-8-9-18(22)19(11-17)30(27,28)23-10-6-7-16(5)12-23/h8-9,11,14-16H,6-7,10,12-13H2,1-5H3.
What are the key properties of [2-[di(propan-2-yl)amino]-2-oxoethyl] 4-chloro-3-(3-methylpiperidin-1-yl)sulfonylbenzoate?
[2-[di(propan-2-yl)amino]-2-oxoethyl] 4-chloro-3-(3-methylpiperidin-1-yl)sulfonylbenzoate has a molecular weight of 459.01 g/mol, XLogP of 3.56, 7 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [2-[di(propan-2-yl)amino]-2-oxoethyl] 4-chloro-3-(3-methylpiperidin-1-yl)sulfonylbenzoate is sourced from PubChem (CID 3582523), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).