(4-cyanophenyl)methyl 2-[(4-acetamidophenyl)sulfonyl-methylamino]acetate

C19H19N3O5S — CID 7870968

IUPAC(4-cyanophenyl)methyl 2-[(4-acetamidophenyl)sulfonyl-methylamino]acetate
SMILESCC(=O)Nc1ccc(S(=O)(=O)N(C)CC(=O)OCc2ccc(C#N)cc2)cc1
InChIInChI=1S/C19H19N3O5S/c1-14(23)21-17-7-9-18(10-8-17)28(25,26)22(2)12-19(24)27-13-16-5-3-15(11-20)4-6-16/h3-10H,12-13H2,1-2H3,(H,21,23)
InChIKeyNBVFAVGFMHHQAQ-UHFFFAOYSA-N
MW401.44 g/mol
LogP1.88
Rot. Bonds7

About (4-cyanophenyl)methyl 2-[(4-acetamidophenyl)sulfonyl-methylamino]acetate

(4-cyanophenyl)methyl 2-[(4-acetamidophenyl)sulfonyl-methylamino]acetate (PubChem CID 7870968) has the molecular formula C19H19N3O5S and a molecular weight of 401.44 g/mol. Its IUPAC name is (4-cyanophenyl)methyl 2-[(4-acetamidophenyl)sulfonyl-methylamino]acetate.

Molecular Properties

Compound Name(4-cyanophenyl)methyl 2-[(4-acetamidophenyl)sulfonyl-methylamino]acetate
PubChem CID7870968
Molecular FormulaC19H19N3O5S
Molecular Weight401.44 g/mol
Exact Mass401.10
IUPAC Name(4-cyanophenyl)methyl 2-[(4-acetamidophenyl)sulfonyl-methylamino]acetate
SMILESCC(=O)Nc1ccc(S(=O)(=O)N(C)CC(=O)OCc2ccc(C#N)cc2)cc1
InChIInChI=1S/C19H19N3O5S/c1-14(23)21-17-7-9-18(10-8-17)28(25,26)22(2)12-19(24)27-13-16-5-3-15(11-20)4-6-16/h3-10H,12-13H2,1-2H3,(H,21,23)
InChIKeyNBVFAVGFMHHQAQ-UHFFFAOYSA-N
XLogP1.88
TPSA116.57 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500401.44
LogP ≤ 51.88
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Related Compounds

N-[4-[(4-cyanophenyl)-methylsulfamoyl]phenyl]acetamide
CID 121238654
[2-[4-(cyanomethyl)anilino]-2-oxoethyl] 2-[(4-acetylphenyl)sulfonyl-methylamino]acetate
CID 24669701
(2-oxocyclohexyl) 2-[(4-acetamidophenyl)sulfonyl-methylamino]acetate
CID 25163420
cyclohexyl 2-[(4-cyanophenyl)sulfonyl-methylamino]acetate
CID 24662229
(4-fluorophenyl)methyl 2-[(4-acetylphenyl)sulfonyl-methylamino]acetate
CID 46529378
2-[(4-cyanophenyl)sulfonyl-methylamino]-N-[4-(trifluoromethyl)phenyl]acetamide
CID 31807936
[2-[cyclohexyl(methyl)amino]-2-oxoethyl] 2-[(4-acetamidophenyl)sulfonyl-methylamino]acetate
CID 18204253
bis[[(4-acetamidophenyl)sulfonyl-methylamino]methoxy]-oxophosphanium
CID 70371614
N-[4-[(4-hydroxyphenyl)methyl-methylsulfamoyl]phenyl]acetamide
CID 139950958
[4-(trifluoromethyl)phenyl]methyl 2-[(4-acetylphenyl)sulfonyl-methylamino]acetate
CID 24669709
[4-(trifluoromethyl)phenyl]methyl 2-[methyl-(4-methylphenyl)sulfonylamino]acetate
CID 27014370
[(2R)-1-oxo-1-(propan-2-ylamino)propan-2-yl] 2-[(4-acetamidophenyl)sulfonyl-methylamino]acetate
CID 9455488

Frequently Asked Questions

What is the IUPAC name of (4-cyanophenyl)methyl 2-[(4-acetamidophenyl)sulfonyl-methylamino]acetate?
The IUPAC name of (4-cyanophenyl)methyl 2-[(4-acetamidophenyl)sulfonyl-methylamino]acetate (CID 7870968) is (4-cyanophenyl)methyl 2-[(4-acetamidophenyl)sulfonyl-methylamino]acetate.
What is the SMILES notation for (4-cyanophenyl)methyl 2-[(4-acetamidophenyl)sulfonyl-methylamino]acetate?
The canonical SMILES for (4-cyanophenyl)methyl 2-[(4-acetamidophenyl)sulfonyl-methylamino]acetate is CC(=O)Nc1ccc(S(=O)(=O)N(C)CC(=O)OCc2ccc(C#N)cc2)cc1.
What is the InChIKey of (4-cyanophenyl)methyl 2-[(4-acetamidophenyl)sulfonyl-methylamino]acetate?
The InChIKey is NBVFAVGFMHHQAQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H19N3O5S/c1-14(23)21-17-7-9-18(10-8-17)28(25,26)22(2)12-19(24)27-13-16-5-3-15(11-20)4-6-16/h3-10H,12-13H2,1-2H3,(H,21,23).
What are the key properties of (4-cyanophenyl)methyl 2-[(4-acetamidophenyl)sulfonyl-methylamino]acetate?
(4-cyanophenyl)methyl 2-[(4-acetamidophenyl)sulfonyl-methylamino]acetate has a molecular weight of 401.44 g/mol, XLogP of 1.88, 7 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (4-cyanophenyl)methyl 2-[(4-acetamidophenyl)sulfonyl-methylamino]acetate is sourced from PubChem (CID 7870968), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).