(4-methoxycarbonylphenyl)methyl 4-chloro-3-piperidin-1-ylsulfonylbenzoate

C21H22ClNO6S — CID 3979318

IUPAC(4-methoxycarbonylphenyl)methyl 4-chloro-3-piperidin-1-ylsulfonylbenzoate
SMILESCOC(=O)c1ccc(COC(=O)c2ccc(Cl)c(S(=O)(=O)N3CCCCC3)c2)cc1
InChIInChI=1S/C21H22ClNO6S/c1-28-20(24)16-7-5-15(6-8-16)14-29-21(25)17-9-10-18(22)19(13-17)30(26,27)23-11-3-2-4-12-23/h5-10,13H,2-4,11-12,14H2,1H3
InChIKeyOTVLOTIOWBADDJ-UHFFFAOYSA-N
MW451.93 g/mol
LogP3.66
Rot. Bonds6

About (4-methoxycarbonylphenyl)methyl 4-chloro-3-piperidin-1-ylsulfonylbenzoate

(4-methoxycarbonylphenyl)methyl 4-chloro-3-piperidin-1-ylsulfonylbenzoate (PubChem CID 3979318) has the molecular formula C21H22ClNO6S and a molecular weight of 451.93 g/mol. Its IUPAC name is (4-methoxycarbonylphenyl)methyl 4-chloro-3-piperidin-1-ylsulfonylbenzoate.

Molecular Properties

Compound Name(4-methoxycarbonylphenyl)methyl 4-chloro-3-piperidin-1-ylsulfonylbenzoate
PubChem CID3979318
Molecular FormulaC21H22ClNO6S
Molecular Weight451.93 g/mol
Exact Mass451.09
IUPAC Name(4-methoxycarbonylphenyl)methyl 4-chloro-3-piperidin-1-ylsulfonylbenzoate
SMILESCOC(=O)c1ccc(COC(=O)c2ccc(Cl)c(S(=O)(=O)N3CCCCC3)c2)cc1
InChIInChI=1S/C21H22ClNO6S/c1-28-20(24)16-7-5-15(6-8-16)14-29-21(25)17-9-10-18(22)19(13-17)30(26,27)23-11-3-2-4-12-23/h5-10,13H,2-4,11-12,14H2,1H3
InChIKeyOTVLOTIOWBADDJ-UHFFFAOYSA-N
XLogP3.66
TPSA89.98 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500451.93
LogP ≤ 53.66
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Related Compounds

(4-cyanophenyl)methyl 4-chloro-3-piperidin-1-ylsulfonylbenzoate
CID 2673251
(4-methoxycarbonylphenyl) 4-chloro-3-piperidin-1-ylsulfonylbenzoate
CID 2634024
(4-methoxycarbonylphenyl) 3-(azepan-1-ylsulfonyl)-4-chlorobenzoate
CID 3920554
(6-chloro-3-pyridinyl)methyl 4-chloro-3-pyrrolidin-1-ylsulfonylbenzoate
CID 31047981
(5-methyl-1,2-oxazol-3-yl)methyl 4-chloro-3-piperidin-1-ylsulfonylbenzoate
CID 8868013
(4-bromophenyl)methyl 4-chloro-3-morpholin-4-ylsulfonylbenzoate
CID 2495549
methyl 4-chloro-3-[4-(2-oxo-2-piperidin-1-ylethyl)piperazin-1-yl]sulfonylbenzoate
CID 30872528
(4-chlorophenyl)methyl 4-(azepan-1-ylsulfonyl)benzoate
CID 2557889
[2-(tert-butylamino)-2-oxoethyl] 4-chloro-3-pyrrolidin-1-ylsulfonylbenzoate
CID 2513720
[2-(methylcarbamoylamino)-2-oxoethyl] 3-(azepan-1-ylsulfonyl)-4-chlorobenzoate
CID 2550455
methyl 4-chloro-3-morpholin-4-ylsulfonylbenzoate
CID 779077
(4-cyanophenyl)methyl 4-chloro-3-(3-methylpiperidin-1-yl)sulfonylbenzoate
CID 16504086

Frequently Asked Questions

What is the IUPAC name of (4-methoxycarbonylphenyl)methyl 4-chloro-3-piperidin-1-ylsulfonylbenzoate?
The IUPAC name of (4-methoxycarbonylphenyl)methyl 4-chloro-3-piperidin-1-ylsulfonylbenzoate (CID 3979318) is (4-methoxycarbonylphenyl)methyl 4-chloro-3-piperidin-1-ylsulfonylbenzoate.
What is the SMILES notation for (4-methoxycarbonylphenyl)methyl 4-chloro-3-piperidin-1-ylsulfonylbenzoate?
The canonical SMILES for (4-methoxycarbonylphenyl)methyl 4-chloro-3-piperidin-1-ylsulfonylbenzoate is COC(=O)c1ccc(COC(=O)c2ccc(Cl)c(S(=O)(=O)N3CCCCC3)c2)cc1.
What is the InChIKey of (4-methoxycarbonylphenyl)methyl 4-chloro-3-piperidin-1-ylsulfonylbenzoate?
The InChIKey is OTVLOTIOWBADDJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H22ClNO6S/c1-28-20(24)16-7-5-15(6-8-16)14-29-21(25)17-9-10-18(22)19(13-17)30(26,27)23-11-3-2-4-12-23/h5-10,13H,2-4,11-12,14H2,1H3.
What are the key properties of (4-methoxycarbonylphenyl)methyl 4-chloro-3-piperidin-1-ylsulfonylbenzoate?
(4-methoxycarbonylphenyl)methyl 4-chloro-3-piperidin-1-ylsulfonylbenzoate has a molecular weight of 451.93 g/mol, XLogP of 3.66, 6 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (4-methoxycarbonylphenyl)methyl 4-chloro-3-piperidin-1-ylsulfonylbenzoate is sourced from PubChem (CID 3979318), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).