[1-(2-ethylpiperidin-1-yl)-1-oxopropan-2-yl] 4-chloro-3-(3-methylpiperidin-1-yl)sulfonylbenzoate

C23H33ClN2O5S — CID 42973604

IUPAC[1-(2-ethylpiperidin-1-yl)-1-oxopropan-2-yl] 4-chloro-3-(3-methylpiperidin-1-yl)sulfonylbenzoate
SMILESCCC1CCCCN1C(=O)C(C)OC(=O)c1ccc(Cl)c(S(=O)(=O)N2CCCC(C)C2)c1
InChIInChI=1S/C23H33ClN2O5S/c1-4-19-9-5-6-13-26(19)22(27)17(3)31-23(28)18-10-11-20(24)21(14-18)32(29,30)25-12-7-8-16(2)15-25/h10-11,14,16-17,19H,4-9,12-13,15H2,1-3H3
InChIKeyVNKDDDIXOUVFRJ-UHFFFAOYSA-N
MW485.05 g/mol
LogP4.10
Rot. Bonds6

About [1-(2-ethylpiperidin-1-yl)-1-oxopropan-2-yl] 4-chloro-3-(3-methylpiperidin-1-yl)sulfonylbenzoate

[1-(2-ethylpiperidin-1-yl)-1-oxopropan-2-yl] 4-chloro-3-(3-methylpiperidin-1-yl)sulfonylbenzoate (PubChem CID 42973604) has the molecular formula C23H33ClN2O5S and a molecular weight of 485.05 g/mol. Its IUPAC name is [1-(2-ethylpiperidin-1-yl)-1-oxopropan-2-yl] 4-chloro-3-(3-methylpiperidin-1-yl)sulfonylbenzoate.

Molecular Properties

Compound Name[1-(2-ethylpiperidin-1-yl)-1-oxopropan-2-yl] 4-chloro-3-(3-methylpiperidin-1-yl)sulfonylbenzoate
PubChem CID42973604
Molecular FormulaC23H33ClN2O5S
Molecular Weight485.05 g/mol
Exact Mass484.18
IUPAC Name[1-(2-ethylpiperidin-1-yl)-1-oxopropan-2-yl] 4-chloro-3-(3-methylpiperidin-1-yl)sulfonylbenzoate
SMILESCCC1CCCCN1C(=O)C(C)OC(=O)c1ccc(Cl)c(S(=O)(=O)N2CCCC(C)C2)c1
InChIInChI=1S/C23H33ClN2O5S/c1-4-19-9-5-6-13-26(19)22(27)17(3)31-23(28)18-10-11-20(24)21(14-18)32(29,30)25-12-7-8-16(2)15-25/h10-11,14,16-17,19H,4-9,12-13,15H2,1-3H3
InChIKeyVNKDDDIXOUVFRJ-UHFFFAOYSA-N
XLogP4.10
TPSA83.99 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500485.05
LogP ≤ 54.10
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Related Compounds

[1-oxo-1-(propan-2-ylamino)propan-2-yl] 4-chloro-3-(3-methylpiperidin-1-yl)sulfonylbenzoate
CID 46810950
(2-oxo-2-propan-2-yloxyethyl) 4-chloro-3-(3-methylpiperidin-1-yl)sulfonylbenzoate
CID 24530164
[1-(benzylamino)-1-oxopropan-2-yl] 4-chloro-3-(3-methylpiperidin-1-yl)sulfonylbenzoate
CID 42969411
[2-[di(propan-2-yl)amino]-2-oxoethyl] 4-chloro-3-(3-methylpiperidin-1-yl)sulfonylbenzoate
CID 3582523
[1-(2-ethylpiperidin-1-yl)-1-oxopropan-2-yl] 3,4-diethoxybenzoate
CID 55316250
[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
(4-methoxyphenyl) 4-chloro-3-(3-methylpiperidin-1-yl)sulfonylbenzoate
CID 18207366
4-chloro-N-(cyclopentylmethyl)-3-(3-methylpiperidin-1-yl)sulfonylbenzamide
CID 55612530
[1-(4-chlorophenyl)-1-oxopropan-2-yl] 4-chloro-3-pyrrolidin-1-ylsulfonylbenzoate
CID 16560169
[1-(2-ethylpiperidin-1-yl)-1-oxopropan-2-yl] 2-methyl-1-methylsulfonyl-2,3-dihydroindole-5-carboxylate
CID 55385932

Frequently Asked Questions

What is the IUPAC name of [1-(2-ethylpiperidin-1-yl)-1-oxopropan-2-yl] 4-chloro-3-(3-methylpiperidin-1-yl)sulfonylbenzoate?
The IUPAC name of [1-(2-ethylpiperidin-1-yl)-1-oxopropan-2-yl] 4-chloro-3-(3-methylpiperidin-1-yl)sulfonylbenzoate (CID 42973604) is [1-(2-ethylpiperidin-1-yl)-1-oxopropan-2-yl] 4-chloro-3-(3-methylpiperidin-1-yl)sulfonylbenzoate.
What is the SMILES notation for [1-(2-ethylpiperidin-1-yl)-1-oxopropan-2-yl] 4-chloro-3-(3-methylpiperidin-1-yl)sulfonylbenzoate?
The canonical SMILES for [1-(2-ethylpiperidin-1-yl)-1-oxopropan-2-yl] 4-chloro-3-(3-methylpiperidin-1-yl)sulfonylbenzoate is CCC1CCCCN1C(=O)C(C)OC(=O)c1ccc(Cl)c(S(=O)(=O)N2CCCC(C)C2)c1.
What is the InChIKey of [1-(2-ethylpiperidin-1-yl)-1-oxopropan-2-yl] 4-chloro-3-(3-methylpiperidin-1-yl)sulfonylbenzoate?
The InChIKey is VNKDDDIXOUVFRJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H33ClN2O5S/c1-4-19-9-5-6-13-26(19)22(27)17(3)31-23(28)18-10-11-20(24)21(14-18)32(29,30)25-12-7-8-16(2)15-25/h10-11,14,16-17,19H,4-9,12-13,15H2,1-3H3.
What are the key properties of [1-(2-ethylpiperidin-1-yl)-1-oxopropan-2-yl] 4-chloro-3-(3-methylpiperidin-1-yl)sulfonylbenzoate?
[1-(2-ethylpiperidin-1-yl)-1-oxopropan-2-yl] 4-chloro-3-(3-methylpiperidin-1-yl)sulfonylbenzoate has a molecular weight of 485.05 g/mol, XLogP of 4.10, 6 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [1-(2-ethylpiperidin-1-yl)-1-oxopropan-2-yl] 4-chloro-3-(3-methylpiperidin-1-yl)sulfonylbenzoate is sourced from PubChem (CID 42973604), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).