N-[4-(cyanomethyl)phenyl]-2-[(3,4-dimethoxyphenyl)sulfonyl-methylamino]acetamide

C19H21N3O5S — CID 100796916

IUPACN-[4-(cyanomethyl)phenyl]-2-[(3,4-dimethoxyphenyl)sulfonyl-methylamino]acetamide
SMILESCOc1ccc(S(=O)(=O)N(C)CC(=O)Nc2ccc(CC#N)cc2)cc1OC
InChIInChI=1S/C19H21N3O5S/c1-22(13-19(23)21-15-6-4-14(5-7-15)10-11-20)28(24,25)16-8-9-17(26-2)18(12-16)27-3/h4-9,12H,10,13H2,1-3H3,(H,21,23)
InChIKeyRZNQKEITXLYPQW-UHFFFAOYSA-N
MW403.46 g/mol
LogP2.03
Rot. Bonds8

About N-[4-(cyanomethyl)phenyl]-2-[(3,4-dimethoxyphenyl)sulfonyl-methylamino]acetamide

N-[4-(cyanomethyl)phenyl]-2-[(3,4-dimethoxyphenyl)sulfonyl-methylamino]acetamide (PubChem CID 100796916) has the molecular formula C19H21N3O5S and a molecular weight of 403.46 g/mol. Its IUPAC name is N-[4-(cyanomethyl)phenyl]-2-[(3,4-dimethoxyphenyl)sulfonyl-methylamino]acetamide.

Molecular Properties

Compound NameN-[4-(cyanomethyl)phenyl]-2-[(3,4-dimethoxyphenyl)sulfonyl-methylamino]acetamide
PubChem CID100796916
Molecular FormulaC19H21N3O5S
Molecular Weight403.46 g/mol
Exact Mass403.12
IUPAC NameN-[4-(cyanomethyl)phenyl]-2-[(3,4-dimethoxyphenyl)sulfonyl-methylamino]acetamide
SMILESCOc1ccc(S(=O)(=O)N(C)CC(=O)Nc2ccc(CC#N)cc2)cc1OC
InChIInChI=1S/C19H21N3O5S/c1-22(13-19(23)21-15-6-4-14(5-7-15)10-11-20)28(24,25)16-8-9-17(26-2)18(12-16)27-3/h4-9,12H,10,13H2,1-3H3,(H,21,23)
InChIKeyRZNQKEITXLYPQW-UHFFFAOYSA-N
XLogP2.03
TPSA108.73 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500403.46
LogP ≤ 52.03
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Related Compounds

N-[4-(cyanomethyl)phenyl]-2-(N-(3,4-dimethoxyphenyl)sulfonyl-4-ethoxyanilino)acetamide
CID 1278436
N-(3,4-difluorophenyl)-2-[(3,4-dimethoxyphenyl)sulfonyl-methylamino]acetamide
CID 28546084
N-[4-(cyanomethyl)phenyl]-2-[N-(3,4-dimethoxyphenyl)sulfonyl-3-(trifluoromethyl)anilino]acetamide
CID 43899594
2-[(3-chloro-4-methoxyphenyl)sulfonyl-ethylamino]-N-[4-(cyanomethyl)phenyl]acetamide
CID 100797095
N-(4-bromophenyl)-2-[(4-methoxy-3-methylphenyl)sulfonyl-methylamino]acetamide
CID 5128990
2-[(3-chloro-4-methoxyphenyl)sulfonyl-cyclohexylamino]-N-[4-(cyanomethyl)phenyl]acetamide
CID 100797114
N-(3,4-dimethylphenyl)-2-[(4-methoxy-3-methylphenyl)sulfonyl-methylamino]acetamide
CID 4548442
N-[4-(1-cyanocyclopropyl)phenyl]-2-[(4-methoxy-3-methylphenyl)sulfonyl-methylamino]acetamide
CID 100795448
2-(3-chloro-4-methoxy-N-(4-methylphenyl)sulfonylanilino)-N-[4-(cyanomethyl)phenyl]acetamide
CID 1278378
2-[(3-chloro-4-methoxyphenyl)sulfonyl-methylamino]-N-(4-sulfamoylphenyl)acetamide
CID 45371831
2-[N-(benzenesulfonyl)-2-methoxyanilino]-N-[4-(cyanomethyl)phenyl]acetamide
CID 1278367
2-[(3-acetamido-4-methoxyphenyl)sulfonyl-methylamino]-N-(4-fluorophenyl)acetamide
CID 8797485

Frequently Asked Questions

What is the IUPAC name of N-[4-(cyanomethyl)phenyl]-2-[(3,4-dimethoxyphenyl)sulfonyl-methylamino]acetamide?
The IUPAC name of N-[4-(cyanomethyl)phenyl]-2-[(3,4-dimethoxyphenyl)sulfonyl-methylamino]acetamide (CID 100796916) is N-[4-(cyanomethyl)phenyl]-2-[(3,4-dimethoxyphenyl)sulfonyl-methylamino]acetamide.
What is the SMILES notation for N-[4-(cyanomethyl)phenyl]-2-[(3,4-dimethoxyphenyl)sulfonyl-methylamino]acetamide?
The canonical SMILES for N-[4-(cyanomethyl)phenyl]-2-[(3,4-dimethoxyphenyl)sulfonyl-methylamino]acetamide is COc1ccc(S(=O)(=O)N(C)CC(=O)Nc2ccc(CC#N)cc2)cc1OC.
What is the InChIKey of N-[4-(cyanomethyl)phenyl]-2-[(3,4-dimethoxyphenyl)sulfonyl-methylamino]acetamide?
The InChIKey is RZNQKEITXLYPQW-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H21N3O5S/c1-22(13-19(23)21-15-6-4-14(5-7-15)10-11-20)28(24,25)16-8-9-17(26-2)18(12-16)27-3/h4-9,12H,10,13H2,1-3H3,(H,21,23).
What are the key properties of N-[4-(cyanomethyl)phenyl]-2-[(3,4-dimethoxyphenyl)sulfonyl-methylamino]acetamide?
N-[4-(cyanomethyl)phenyl]-2-[(3,4-dimethoxyphenyl)sulfonyl-methylamino]acetamide has a molecular weight of 403.46 g/mol, XLogP of 2.03, 8 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-[4-(cyanomethyl)phenyl]-2-[(3,4-dimethoxyphenyl)sulfonyl-methylamino]acetamide is sourced from PubChem (CID 100796916), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).