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

C20H19ClN2O4S — CID 2673251

IUPAC(4-cyanophenyl)methyl 4-chloro-3-piperidin-1-ylsulfonylbenzoate
SMILESN#Cc1ccc(COC(=O)c2ccc(Cl)c(S(=O)(=O)N3CCCCC3)c2)cc1
InChIInChI=1S/C20H19ClN2O4S/c21-18-9-8-17(12-19(18)28(25,26)23-10-2-1-3-11-23)20(24)27-14-16-6-4-15(13-22)5-7-16/h4-9,12H,1-3,10-11,14H2
InChIKeyVQOIHRLRTXHQQM-UHFFFAOYSA-N
MW418.90 g/mol
LogP3.74
Rot. Bonds5

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

(4-cyanophenyl)methyl 4-chloro-3-piperidin-1-ylsulfonylbenzoate (PubChem CID 2673251) has the molecular formula C20H19ClN2O4S and a molecular weight of 418.90 g/mol. Its IUPAC name is (4-cyanophenyl)methyl 4-chloro-3-piperidin-1-ylsulfonylbenzoate.

Molecular Properties

Compound Name(4-cyanophenyl)methyl 4-chloro-3-piperidin-1-ylsulfonylbenzoate
PubChem CID2673251
Molecular FormulaC20H19ClN2O4S
Molecular Weight418.90 g/mol
Exact Mass418.08
IUPAC Name(4-cyanophenyl)methyl 4-chloro-3-piperidin-1-ylsulfonylbenzoate
SMILESN#Cc1ccc(COC(=O)c2ccc(Cl)c(S(=O)(=O)N3CCCCC3)c2)cc1
InChIInChI=1S/C20H19ClN2O4S/c21-18-9-8-17(12-19(18)28(25,26)23-10-2-1-3-11-23)20(24)27-14-16-6-4-15(13-22)5-7-16/h4-9,12H,1-3,10-11,14H2
InChIKeyVQOIHRLRTXHQQM-UHFFFAOYSA-N
XLogP3.74
TPSA87.47 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500418.90
LogP ≤ 53.74
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Related Compounds

(4-cyanophenyl)methyl 4-chloro-3-(3-methylpiperidin-1-yl)sulfonylbenzoate
CID 16504086
(4-methoxycarbonylphenyl)methyl 4-chloro-3-piperidin-1-ylsulfonylbenzoate
CID 3979318
(4-cyanophenyl)methyl 4-pyrrolidin-1-ylsulfonylbenzoate
CID 2673301
(6-chloro-3-pyridinyl)methyl 4-chloro-3-pyrrolidin-1-ylsulfonylbenzoate
CID 31047981
(4-bromophenyl)methyl 4-chloro-3-morpholin-4-ylsulfonylbenzoate
CID 2495549
cyclohexyl 4-chloro-3-pyrrolidin-1-ylsulfonylbenzoate
CID 8764324
(1,3-dioxoisoindol-2-yl)methyl 3-(azepan-1-ylsulfonyl)-4-chlorobenzoate
CID 3664282
(5-methyl-1,2-oxazol-3-yl)methyl 4-chloro-3-piperidin-1-ylsulfonylbenzoate
CID 8868013
2-phenoxyethyl 4-chloro-3-pyrrolidin-1-ylsulfonylbenzoate
CID 2513690
(2-chloro-4-cyanophenyl) 4-methyl-3-piperidin-1-ylsulfonylbenzoate
CID 8928403
[2-(trifluoromethyl)phenyl]methyl 3-(azepan-1-ylsulfonyl)-4-chlorobenzoate
CID 2550567
[2-(2-cyanoanilino)-2-oxoethyl] 4-chloro-3-pyrrolidin-1-ylsulfonylbenzoate
CID 16522165

Frequently Asked Questions

What is the IUPAC name of (4-cyanophenyl)methyl 4-chloro-3-piperidin-1-ylsulfonylbenzoate?
The IUPAC name of (4-cyanophenyl)methyl 4-chloro-3-piperidin-1-ylsulfonylbenzoate (CID 2673251) is (4-cyanophenyl)methyl 4-chloro-3-piperidin-1-ylsulfonylbenzoate.
What is the SMILES notation for (4-cyanophenyl)methyl 4-chloro-3-piperidin-1-ylsulfonylbenzoate?
The canonical SMILES for (4-cyanophenyl)methyl 4-chloro-3-piperidin-1-ylsulfonylbenzoate is N#Cc1ccc(COC(=O)c2ccc(Cl)c(S(=O)(=O)N3CCCCC3)c2)cc1.
What is the InChIKey of (4-cyanophenyl)methyl 4-chloro-3-piperidin-1-ylsulfonylbenzoate?
The InChIKey is VQOIHRLRTXHQQM-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H19ClN2O4S/c21-18-9-8-17(12-19(18)28(25,26)23-10-2-1-3-11-23)20(24)27-14-16-6-4-15(13-22)5-7-16/h4-9,12H,1-3,10-11,14H2.
What are the key properties of (4-cyanophenyl)methyl 4-chloro-3-piperidin-1-ylsulfonylbenzoate?
(4-cyanophenyl)methyl 4-chloro-3-piperidin-1-ylsulfonylbenzoate has a molecular weight of 418.90 g/mol, XLogP of 3.74, 5 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (4-cyanophenyl)methyl 4-chloro-3-piperidin-1-ylsulfonylbenzoate is sourced from PubChem (CID 2673251), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).