N-[4-(cyanomethyl)phenyl]-4-[methyl(methylsulfonyl)amino]benzamide

C17H17N3O3S — CID 2198564

IUPACN-[4-(cyanomethyl)phenyl]-4-[methyl(methylsulfonyl)amino]benzamide
SMILESCN(c1ccc(C(=O)Nc2ccc(CC#N)cc2)cc1)S(C)(=O)=O
InChIInChI=1S/C17H17N3O3S/c1-20(24(2,22)23)16-9-5-14(6-10-16)17(21)19-15-7-3-13(4-8-15)11-12-18/h3-10H,11H2,1-2H3,(H,19,21)
InChIKeyXJWOGSFLVCAPFK-UHFFFAOYSA-N
MW343.41 g/mol
LogP2.40
Rot. Bonds5

About N-[4-(cyanomethyl)phenyl]-4-[methyl(methylsulfonyl)amino]benzamide

N-[4-(cyanomethyl)phenyl]-4-[methyl(methylsulfonyl)amino]benzamide (PubChem CID 2198564) has the molecular formula C17H17N3O3S and a molecular weight of 343.41 g/mol. Its IUPAC name is N-[4-(cyanomethyl)phenyl]-4-[methyl(methylsulfonyl)amino]benzamide.

Molecular Properties

Compound NameN-[4-(cyanomethyl)phenyl]-4-[methyl(methylsulfonyl)amino]benzamide
PubChem CID2198564
Molecular FormulaC17H17N3O3S
Molecular Weight343.41 g/mol
Exact Mass343.10
IUPAC NameN-[4-(cyanomethyl)phenyl]-4-[methyl(methylsulfonyl)amino]benzamide
SMILESCN(c1ccc(C(=O)Nc2ccc(CC#N)cc2)cc1)S(C)(=O)=O
InChIInChI=1S/C17H17N3O3S/c1-20(24(2,22)23)16-9-5-14(6-10-16)17(21)19-15-7-3-13(4-8-15)11-12-18/h3-10H,11H2,1-2H3,(H,19,21)
InChIKeyXJWOGSFLVCAPFK-UHFFFAOYSA-N
XLogP2.40
TPSA90.27 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500343.41
LogP ≤ 52.40
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

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Frequently Asked Questions

What is the IUPAC name of N-[4-(cyanomethyl)phenyl]-4-[methyl(methylsulfonyl)amino]benzamide?
The IUPAC name of N-[4-(cyanomethyl)phenyl]-4-[methyl(methylsulfonyl)amino]benzamide (CID 2198564) is N-[4-(cyanomethyl)phenyl]-4-[methyl(methylsulfonyl)amino]benzamide.
What is the SMILES notation for N-[4-(cyanomethyl)phenyl]-4-[methyl(methylsulfonyl)amino]benzamide?
The canonical SMILES for N-[4-(cyanomethyl)phenyl]-4-[methyl(methylsulfonyl)amino]benzamide is CN(c1ccc(C(=O)Nc2ccc(CC#N)cc2)cc1)S(C)(=O)=O.
What is the InChIKey of N-[4-(cyanomethyl)phenyl]-4-[methyl(methylsulfonyl)amino]benzamide?
The InChIKey is XJWOGSFLVCAPFK-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H17N3O3S/c1-20(24(2,22)23)16-9-5-14(6-10-16)17(21)19-15-7-3-13(4-8-15)11-12-18/h3-10H,11H2,1-2H3,(H,19,21).
What are the key properties of N-[4-(cyanomethyl)phenyl]-4-[methyl(methylsulfonyl)amino]benzamide?
N-[4-(cyanomethyl)phenyl]-4-[methyl(methylsulfonyl)amino]benzamide has a molecular weight of 343.41 g/mol, XLogP of 2.40, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-[4-(cyanomethyl)phenyl]-4-[methyl(methylsulfonyl)amino]benzamide is sourced from PubChem (CID 2198564), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).