N-[1-[cyano(methyl)amino]-3-methylsulfonyl-1-oxopropan-2-yl]-2-phenylbenzamide

C19H19N3O4S — CID 87994937

IUPACN-[1-[cyano(methyl)amino]-3-methylsulfonyl-1-oxopropan-2-yl]-2-phenylbenzamide
SMILESCN(C#N)C(=O)C(CS(C)(=O)=O)NC(=O)c1ccccc1-c1ccccc1
InChIInChI=1S/C19H19N3O4S/c1-22(13-20)19(24)17(12-27(2,25)26)21-18(23)16-11-7-6-10-15(16)14-8-4-3-5-9-14/h3-11,17H,12H2,1-2H3,(H,21,23)
InChIKeyZDGGDFDTDSCHRQ-UHFFFAOYSA-N
MW385.45 g/mol
LogP1.44
Rot. Bonds6

About N-[1-[cyano(methyl)amino]-3-methylsulfonyl-1-oxopropan-2-yl]-2-phenylbenzamide

N-[1-[cyano(methyl)amino]-3-methylsulfonyl-1-oxopropan-2-yl]-2-phenylbenzamide (PubChem CID 87994937) has the molecular formula C19H19N3O4S and a molecular weight of 385.45 g/mol. Its IUPAC name is N-[1-[cyano(methyl)amino]-3-methylsulfonyl-1-oxopropan-2-yl]-2-phenylbenzamide.

Molecular Properties

Compound NameN-[1-[cyano(methyl)amino]-3-methylsulfonyl-1-oxopropan-2-yl]-2-phenylbenzamide
PubChem CID87994937
Molecular FormulaC19H19N3O4S
Molecular Weight385.45 g/mol
Exact Mass385.11
IUPAC NameN-[1-[cyano(methyl)amino]-3-methylsulfonyl-1-oxopropan-2-yl]-2-phenylbenzamide
SMILESCN(C#N)C(=O)C(CS(C)(=O)=O)NC(=O)c1ccccc1-c1ccccc1
InChIInChI=1S/C19H19N3O4S/c1-22(13-20)19(24)17(12-27(2,25)26)21-18(23)16-11-7-6-10-15(16)14-8-4-3-5-9-14/h3-11,17H,12H2,1-2H3,(H,21,23)
InChIKeyZDGGDFDTDSCHRQ-UHFFFAOYSA-N
XLogP1.44
TPSA107.34 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500385.45
LogP ≤ 51.44
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'cyanate_/aminonitrile_/thiocyanate', 'substructure': 'N/A'}, {'alert_name': 'enamine', 'substructure': 'N/A'}

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Related Compounds

2-[[1-[cyano(methyl)amino]-3-(4-hydroxyphenyl)-1-oxopropan-2-yl]carbamoyl]benzoic acid
CID 87926953
N-[(2S)-1-[cyano(methyl)amino]-1-oxo-4-phenylbutan-2-yl]benzamide
CID 87849968
2-[(2-phenylbenzoyl)amino]-3-sulfanylpropanoic acid
CID 87373520
ethyl (2R)-3-methylsulfanyl-2-[(2-phenylbenzoyl)amino]propanoate
CID 67365397
(3S)-4-ethoxy-4-oxo-3-[(2-phenylbenzoyl)amino]butane-1-sulfonic acid
CID 87371804
3-[4-[[(2S)-1-[cyano(methyl)amino]-4-methyl-1-oxopentan-2-yl]carbamoyl]phenyl]-4-methylbenzoic acid
CID 87912937
N-[(2S)-1-amino-3-methylbutan-2-yl]-2-phenylbenzamide
CID 68724562
N-(1-hydroxy-4-methylpentan-2-yl)-2-phenylbenzamide
CID 131985605
4-chloro-3-[3-chloro-4-[[(2S)-1-[cyano(methyl)amino]-4-methyl-1-oxopentan-2-yl]carbamoyl]phenyl]benzoic acid
CID 87912957
4-acetamido-N-[1-[cyano(methyl)amino]-1-oxo-3-phenylpropan-2-yl]benzamide
CID 87927250
N-[2-(dimethylamino)-2-phenylethyl]-2-phenylbenzamide
CID 17461099
N-[(2S)-4-amino-3,4-dioxo-1-phenylbutan-2-yl]-2-phenylbenzamide
CID 54553924

Frequently Asked Questions

What is the IUPAC name of N-[1-[cyano(methyl)amino]-3-methylsulfonyl-1-oxopropan-2-yl]-2-phenylbenzamide?
The IUPAC name of N-[1-[cyano(methyl)amino]-3-methylsulfonyl-1-oxopropan-2-yl]-2-phenylbenzamide (CID 87994937) is N-[1-[cyano(methyl)amino]-3-methylsulfonyl-1-oxopropan-2-yl]-2-phenylbenzamide.
What is the SMILES notation for N-[1-[cyano(methyl)amino]-3-methylsulfonyl-1-oxopropan-2-yl]-2-phenylbenzamide?
The canonical SMILES for N-[1-[cyano(methyl)amino]-3-methylsulfonyl-1-oxopropan-2-yl]-2-phenylbenzamide is CN(C#N)C(=O)C(CS(C)(=O)=O)NC(=O)c1ccccc1-c1ccccc1.
What is the InChIKey of N-[1-[cyano(methyl)amino]-3-methylsulfonyl-1-oxopropan-2-yl]-2-phenylbenzamide?
The InChIKey is ZDGGDFDTDSCHRQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H19N3O4S/c1-22(13-20)19(24)17(12-27(2,25)26)21-18(23)16-11-7-6-10-15(16)14-8-4-3-5-9-14/h3-11,17H,12H2,1-2H3,(H,21,23).
What are the key properties of N-[1-[cyano(methyl)amino]-3-methylsulfonyl-1-oxopropan-2-yl]-2-phenylbenzamide?
N-[1-[cyano(methyl)amino]-3-methylsulfonyl-1-oxopropan-2-yl]-2-phenylbenzamide has a molecular weight of 385.45 g/mol, XLogP of 1.44, 6 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[1-[cyano(methyl)amino]-3-methylsulfonyl-1-oxopropan-2-yl]-2-phenylbenzamide is sourced from PubChem (CID 87994937), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).