N-[(2R)-1-[cyano(methyl)amino]-3-[[2-(difluoromethoxy)phenyl]methylsulfonyl]-1-oxopropan-2-yl]-3,4-difluorobenzamide

C20H17F4N3O5S — CID 24885867

IUPACN-[(2R)-1-[cyano(methyl)amino]-3-[[2-(difluoromethoxy)phenyl]methylsulfonyl]-1-oxopropan-2-yl]-3,4-difluorobenzamide
SMILESCN(C#N)C(=O)[C@H](CS(=O)(=O)Cc1ccccc1OC(F)F)NC(=O)c1ccc(F)c(F)c1
InChIInChI=1S/C20H17F4N3O5S/c1-27(11-25)19(29)16(26-18(28)12-6-7-14(21)15(22)8-12)10-33(30,31)9-13-4-2-3-5-17(13)32-20(23)24/h2-8,16,20H,9-10H2,1H3,(H,26,28)/t16-/m0/s1
InChIKeySRBIDIBOYCPZFV-INIZCTEOSA-N
MW487.43 g/mol
LogP2.22
Rot. Bonds9

About N-[(2R)-1-[cyano(methyl)amino]-3-[[2-(difluoromethoxy)phenyl]methylsulfonyl]-1-oxopropan-2-yl]-3,4-difluorobenzamide

N-[(2R)-1-[cyano(methyl)amino]-3-[[2-(difluoromethoxy)phenyl]methylsulfonyl]-1-oxopropan-2-yl]-3,4-difluorobenzamide (PubChem CID 24885867) has the molecular formula C20H17F4N3O5S and a molecular weight of 487.43 g/mol. Its IUPAC name is N-[(2R)-1-[cyano(methyl)amino]-3-[[2-(difluoromethoxy)phenyl]methylsulfonyl]-1-oxopropan-2-yl]-3,4-difluorobenzamide.

Molecular Properties

Compound NameN-[(2R)-1-[cyano(methyl)amino]-3-[[2-(difluoromethoxy)phenyl]methylsulfonyl]-1-oxopropan-2-yl]-3,4-difluorobenzamide
PubChem CID24885867
Molecular FormulaC20H17F4N3O5S
Molecular Weight487.43 g/mol
Exact Mass487.08
IUPAC NameN-[(2R)-1-[cyano(methyl)amino]-3-[[2-(difluoromethoxy)phenyl]methylsulfonyl]-1-oxopropan-2-yl]-3,4-difluorobenzamide
SMILESCN(C#N)C(=O)[C@H](CS(=O)(=O)Cc1ccccc1OC(F)F)NC(=O)c1ccc(F)c(F)c1
InChIInChI=1S/C20H17F4N3O5S/c1-27(11-25)19(29)16(26-18(28)12-6-7-14(21)15(22)8-12)10-33(30,31)9-13-4-2-3-5-17(13)32-20(23)24/h2-8,16,20H,9-10H2,1H3,(H,26,28)/t16-/m0/s1
InChIKeySRBIDIBOYCPZFV-INIZCTEOSA-N
XLogP2.22
TPSA116.57 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds9
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500487.43
LogP ≤ 52.22
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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

N-[(2R)-1-[cyano(methyl)amino]-3-[[2-(difluoromethoxy)phenyl]methylsulfonyl]-1-oxopropan-2-yl]quinoline-3-carboxamide
CID 24886582
3-chloro-N-[(2R)-1-[cyano(methyl)amino]-3-[[2-(difluoromethoxy)phenyl]methylsulfonyl]-1-oxopropan-2-yl]-1-benzothiophene-2-carboxamide
CID 24886814
[(2R)-1-(cyanomethylamino)-3-[[2-(difluoromethoxy)phenyl]methylsulfonyl]-1-oxopropan-2-yl]carbamic acid
CID 142051589
(2R)-2-[amino(pyridine-3-carbonyl)amino]-N-cyano-3-[[2-(difluoromethoxy)phenyl]methylsulfonyl]-N-methylpropanamide
CID 91568361
N-[1-(cyanomethylamino)-3-[[2-(difluoromethoxy)phenyl]methylsulfonyl]-1-oxopropan-2-yl]-5-methylthiophene-2-carboxamide
CID 18381722
3-chloro-N-[(2S)-1-[cyano(methyl)amino]-4-methyl-1-oxopentan-2-yl]-4-(2,6-dichlorophenyl)benzamide
CID 87912969
N-(cyanomethyl)-2-[[2-(difluoromethoxy)phenyl]methylsulfonylmethyl]-4-morpholin-4-yl-4-oxobutanamide
CID 22054004
N-(1-cyanoethyl)-3,4-difluorobenzamide
CID 61119063
N-[1-[2-(difluoromethoxy)phenyl]propyl]-4-fluoro-3-pyrrolidin-1-ylsulfonylbenzamide
CID 55672746
3-(difluoromethoxy)-N'-[(2S)-2-(2-fluorophenoxy)propanoyl]benzohydrazide
CID 7927406
N-[(2S)-1-[cyano(methyl)amino]-4-(2-methoxyphenyl)-1-oxopentan-2-yl]-6-(2,6-dichlorophenyl)pyridine-3-carboxamide
CID 87912898
2-[[2-(difluoromethoxy)phenyl]methylsulfonyl]ethylcarbamic acid
CID 54111128

Frequently Asked Questions

What is the IUPAC name of N-[(2R)-1-[cyano(methyl)amino]-3-[[2-(difluoromethoxy)phenyl]methylsulfonyl]-1-oxopropan-2-yl]-3,4-difluorobenzamide?
The IUPAC name of N-[(2R)-1-[cyano(methyl)amino]-3-[[2-(difluoromethoxy)phenyl]methylsulfonyl]-1-oxopropan-2-yl]-3,4-difluorobenzamide (CID 24885867) is N-[(2R)-1-[cyano(methyl)amino]-3-[[2-(difluoromethoxy)phenyl]methylsulfonyl]-1-oxopropan-2-yl]-3,4-difluorobenzamide.
What is the SMILES notation for N-[(2R)-1-[cyano(methyl)amino]-3-[[2-(difluoromethoxy)phenyl]methylsulfonyl]-1-oxopropan-2-yl]-3,4-difluorobenzamide?
The canonical SMILES for N-[(2R)-1-[cyano(methyl)amino]-3-[[2-(difluoromethoxy)phenyl]methylsulfonyl]-1-oxopropan-2-yl]-3,4-difluorobenzamide is CN(C#N)C(=O)[C@H](CS(=O)(=O)Cc1ccccc1OC(F)F)NC(=O)c1ccc(F)c(F)c1.
What is the InChIKey of N-[(2R)-1-[cyano(methyl)amino]-3-[[2-(difluoromethoxy)phenyl]methylsulfonyl]-1-oxopropan-2-yl]-3,4-difluorobenzamide?
The InChIKey is SRBIDIBOYCPZFV-INIZCTEOSA-N. The full InChI is InChI=1S/C20H17F4N3O5S/c1-27(11-25)19(29)16(26-18(28)12-6-7-14(21)15(22)8-12)10-33(30,31)9-13-4-2-3-5-17(13)32-20(23)24/h2-8,16,20H,9-10H2,1H3,(H,26,28)/t16-/m0/s1.
What are the key properties of N-[(2R)-1-[cyano(methyl)amino]-3-[[2-(difluoromethoxy)phenyl]methylsulfonyl]-1-oxopropan-2-yl]-3,4-difluorobenzamide?
N-[(2R)-1-[cyano(methyl)amino]-3-[[2-(difluoromethoxy)phenyl]methylsulfonyl]-1-oxopropan-2-yl]-3,4-difluorobenzamide has a molecular weight of 487.43 g/mol, XLogP of 2.22, 9 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(2R)-1-[cyano(methyl)amino]-3-[[2-(difluoromethoxy)phenyl]methylsulfonyl]-1-oxopropan-2-yl]-3,4-difluorobenzamide is sourced from PubChem (CID 24885867), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).