(4-cyanophenyl)methyl 3-(methanesulfonamido)benzoate

C16H14N2O4S — CID 2448191

IUPAC(4-cyanophenyl)methyl 3-(methanesulfonamido)benzoate
SMILESCS(=O)(=O)Nc1cccc(C(=O)OCc2ccc(C#N)cc2)c1
InChIInChI=1S/C16H14N2O4S/c1-23(20,21)18-15-4-2-3-14(9-15)16(19)22-11-13-7-5-12(10-17)6-8-13/h2-9,18H,11H2,1H3
InChIKeyBFQYYZNHHLNHIA-UHFFFAOYSA-N
MW330.37 g/mol
LogP2.29
Rot. Bonds5

About (4-cyanophenyl)methyl 3-(methanesulfonamido)benzoate

(4-cyanophenyl)methyl 3-(methanesulfonamido)benzoate (PubChem CID 2448191) has the molecular formula C16H14N2O4S and a molecular weight of 330.37 g/mol. Its IUPAC name is (4-cyanophenyl)methyl 3-(methanesulfonamido)benzoate.

Molecular Properties

Compound Name(4-cyanophenyl)methyl 3-(methanesulfonamido)benzoate
PubChem CID2448191
Molecular FormulaC16H14N2O4S
Molecular Weight330.37 g/mol
Exact Mass330.07
IUPAC Name(4-cyanophenyl)methyl 3-(methanesulfonamido)benzoate
SMILESCS(=O)(=O)Nc1cccc(C(=O)OCc2ccc(C#N)cc2)c1
InChIInChI=1S/C16H14N2O4S/c1-23(20,21)18-15-4-2-3-14(9-15)16(19)22-11-13-7-5-12(10-17)6-8-13/h2-9,18H,11H2,1H3
InChIKeyBFQYYZNHHLNHIA-UHFFFAOYSA-N
XLogP2.29
TPSA96.26 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500330.37
LogP ≤ 52.29
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

(4-cyanophenyl)methyl 3-methylbenzoate
CID 2563042
ethyl 3-[(4-cyanophenyl)sulfonylamino]benzoate
CID 8823795
(4-cyanophenyl)methyl 3-(dimethylamino)benzoate
CID 2673278
(4-cyanophenyl)methyl 3,5-bis(thiophen-2-ylsulfonylamino)benzoate
CID 2412693
(4-cyanophenyl)methyl 3-(2,5-dioxopyrrol-1-yl)benzoate
CID 126231804
(4-cyanophenyl)methyl 3-[(3R,5R)-3,5-dimethylpiperidin-1-yl]sulfonylbenzoate
CID 2642170
(4-cyanophenyl)methyl 3-amino-4-methylbenzoate
CID 60665494
benzyl 2-[[3-(methanesulfonamido)benzoyl]amino]acetate
CID 30581707
(4-cyanophenyl)methyl 4-hydroxybenzoate
CID 2465166
(2-phenyl-1,3-thiazol-5-yl)methyl 3-(methanesulfonamido)benzoate
CID 2547440
(4-cyanophenyl)methyl 4-[(4-methoxyphenyl)sulfamoyl]benzoate
CID 2368222
N-[3-[3-(methanesulfonamido)benzoyl]phenyl]methanesulfonamide
CID 127038503

Frequently Asked Questions

What is the IUPAC name of (4-cyanophenyl)methyl 3-(methanesulfonamido)benzoate?
The IUPAC name of (4-cyanophenyl)methyl 3-(methanesulfonamido)benzoate (CID 2448191) is (4-cyanophenyl)methyl 3-(methanesulfonamido)benzoate.
What is the SMILES notation for (4-cyanophenyl)methyl 3-(methanesulfonamido)benzoate?
The canonical SMILES for (4-cyanophenyl)methyl 3-(methanesulfonamido)benzoate is CS(=O)(=O)Nc1cccc(C(=O)OCc2ccc(C#N)cc2)c1.
What is the InChIKey of (4-cyanophenyl)methyl 3-(methanesulfonamido)benzoate?
The InChIKey is BFQYYZNHHLNHIA-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H14N2O4S/c1-23(20,21)18-15-4-2-3-14(9-15)16(19)22-11-13-7-5-12(10-17)6-8-13/h2-9,18H,11H2,1H3.
What are the key properties of (4-cyanophenyl)methyl 3-(methanesulfonamido)benzoate?
(4-cyanophenyl)methyl 3-(methanesulfonamido)benzoate has a molecular weight of 330.37 g/mol, XLogP of 2.29, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (4-cyanophenyl)methyl 3-(methanesulfonamido)benzoate is sourced from PubChem (CID 2448191), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).