methyl 4-[4-[(R)-cyano(phenyl)methyl]piperazin-1-yl]sulfonylbenzoate

C20H21N3O4S — CID 51925867

IUPACmethyl 4-[4-[(R)-cyano(phenyl)methyl]piperazin-1-yl]sulfonylbenzoate
SMILESCOC(=O)c1ccc(S(=O)(=O)N2CCN([C@@H](C#N)c3ccccc3)CC2)cc1
InChIInChI=1S/C20H21N3O4S/c1-27-20(24)17-7-9-18(10-8-17)28(25,26)23-13-11-22(12-14-23)19(15-21)16-5-3-2-4-6-16/h2-10,19H,11-14H2,1H3/t19-/m0/s1
InChIKeySAVXDQPPIZMUBX-IBGZPJMESA-N
MW399.47 g/mol
LogP2.04
Rot. Bonds5

About methyl 4-[4-[(R)-cyano(phenyl)methyl]piperazin-1-yl]sulfonylbenzoate

methyl 4-[4-[(R)-cyano(phenyl)methyl]piperazin-1-yl]sulfonylbenzoate (PubChem CID 51925867) has the molecular formula C20H21N3O4S and a molecular weight of 399.47 g/mol. Its IUPAC name is methyl 4-[4-[(R)-cyano(phenyl)methyl]piperazin-1-yl]sulfonylbenzoate.

Molecular Properties

Compound Namemethyl 4-[4-[(R)-cyano(phenyl)methyl]piperazin-1-yl]sulfonylbenzoate
PubChem CID51925867
Molecular FormulaC20H21N3O4S
Molecular Weight399.47 g/mol
Exact Mass399.13
IUPAC Namemethyl 4-[4-[(R)-cyano(phenyl)methyl]piperazin-1-yl]sulfonylbenzoate
SMILESCOC(=O)c1ccc(S(=O)(=O)N2CCN([C@@H](C#N)c3ccccc3)CC2)cc1
InChIInChI=1S/C20H21N3O4S/c1-27-20(24)17-7-9-18(10-8-17)28(25,26)23-13-11-22(12-14-23)19(15-21)16-5-3-2-4-6-16/h2-10,19H,11-14H2,1H3/t19-/m0/s1
InChIKeySAVXDQPPIZMUBX-IBGZPJMESA-N
XLogP2.04
TPSA90.71 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500399.47
LogP ≤ 52.04
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Related Compounds

methyl 4-[cyano-(4-methylpiperazin-1-yl)methyl]benzoate
CID 65421416
2-[4-(benzenesulfonyl)piperazin-1-yl]-2-(4-fluorophenyl)acetonitrile
CID 110349642
2-[4-(benzenesulfonyl)piperazin-1-yl]-2-(4-chlorophenyl)acetonitrile
CID 110350218
methyl 4-piperidin-1-ylsulfonylbenzoate
CID 1428549
2-[4-(3-bromophenyl)sulfonylpiperazin-1-yl]-2-phenylacetonitrile
CID 112799273
N-tert-butyl-4-[4-[cyano(phenyl)methyl]piperazine-1-carbonyl]benzenesulfonamide
CID 112800740
methyl 4-[4-(2-chlorophenyl)piperazin-1-yl]sulfonylbenzoate
CID 26527277
2-(2-fluorophenyl)-2-[4-(4-methoxyphenyl)sulfonylpiperazin-1-yl]acetonitrile
CID 110349570
2-phenyl-2-[4-(2,4,6-trimethylphenyl)sulfonylpiperazin-1-yl]acetonitrile
CID 112799265
(2R)-2-[4-[4-(methoxymethyl)benzoyl]piperazin-1-yl]-2-phenylacetonitrile
CID 92510955
2-[4-(4-ethylphenyl)sulfonylpiperazin-1-yl]-2-(4-fluorophenyl)acetonitrile
CID 110349647
methyl 4-(4-cyclopropylidenepiperidin-1-yl)sulfonylbenzoate
CID 121187239

Frequently Asked Questions

What is the IUPAC name of methyl 4-[4-[(R)-cyano(phenyl)methyl]piperazin-1-yl]sulfonylbenzoate?
The IUPAC name of methyl 4-[4-[(R)-cyano(phenyl)methyl]piperazin-1-yl]sulfonylbenzoate (CID 51925867) is methyl 4-[4-[(R)-cyano(phenyl)methyl]piperazin-1-yl]sulfonylbenzoate.
What is the SMILES notation for methyl 4-[4-[(R)-cyano(phenyl)methyl]piperazin-1-yl]sulfonylbenzoate?
The canonical SMILES for methyl 4-[4-[(R)-cyano(phenyl)methyl]piperazin-1-yl]sulfonylbenzoate is COC(=O)c1ccc(S(=O)(=O)N2CCN([C@@H](C#N)c3ccccc3)CC2)cc1.
What is the InChIKey of methyl 4-[4-[(R)-cyano(phenyl)methyl]piperazin-1-yl]sulfonylbenzoate?
The InChIKey is SAVXDQPPIZMUBX-IBGZPJMESA-N. The full InChI is InChI=1S/C20H21N3O4S/c1-27-20(24)17-7-9-18(10-8-17)28(25,26)23-13-11-22(12-14-23)19(15-21)16-5-3-2-4-6-16/h2-10,19H,11-14H2,1H3/t19-/m0/s1.
What are the key properties of methyl 4-[4-[(R)-cyano(phenyl)methyl]piperazin-1-yl]sulfonylbenzoate?
methyl 4-[4-[(R)-cyano(phenyl)methyl]piperazin-1-yl]sulfonylbenzoate has a molecular weight of 399.47 g/mol, XLogP of 2.04, 5 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 4-[4-[(R)-cyano(phenyl)methyl]piperazin-1-yl]sulfonylbenzoate is sourced from PubChem (CID 51925867), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).