N-(cyanomethyl)-4-methyl-2-[3-(4-methylsulfonylphenyl)phenyl]pentanamide

C21H24N2O3S — CID 18628717

IUPACN-(cyanomethyl)-4-methyl-2-[3-(4-methylsulfonylphenyl)phenyl]pentanamide
SMILESCC(C)CC(C(=O)NCC#N)c1cccc(-c2ccc(S(C)(=O)=O)cc2)c1
InChIInChI=1S/C21H24N2O3S/c1-15(2)13-20(21(24)23-12-11-22)18-6-4-5-17(14-18)16-7-9-19(10-8-16)27(3,25)26/h4-10,14-15,20H,12-13H2,1-3H3,(H,23,24)
InChIKeyZLPAZVDKFDGTOW-UHFFFAOYSA-N
MW384.50 g/mol
LogP3.53
Rot. Bonds7

About N-(cyanomethyl)-4-methyl-2-[3-(4-methylsulfonylphenyl)phenyl]pentanamide

N-(cyanomethyl)-4-methyl-2-[3-(4-methylsulfonylphenyl)phenyl]pentanamide (PubChem CID 18628717) has the molecular formula C21H24N2O3S and a molecular weight of 384.50 g/mol. Its IUPAC name is N-(cyanomethyl)-4-methyl-2-[3-(4-methylsulfonylphenyl)phenyl]pentanamide.

Molecular Properties

Compound NameN-(cyanomethyl)-4-methyl-2-[3-(4-methylsulfonylphenyl)phenyl]pentanamide
PubChem CID18628717
Molecular FormulaC21H24N2O3S
Molecular Weight384.50 g/mol
Exact Mass384.15
IUPAC NameN-(cyanomethyl)-4-methyl-2-[3-(4-methylsulfonylphenyl)phenyl]pentanamide
SMILESCC(C)CC(C(=O)NCC#N)c1cccc(-c2ccc(S(C)(=O)=O)cc2)c1
InChIInChI=1S/C21H24N2O3S/c1-15(2)13-20(21(24)23-12-11-22)18-6-4-5-17(14-18)16-7-9-19(10-8-16)27(3,25)26/h4-10,14-15,20H,12-13H2,1-3H3,(H,23,24)
InChIKeyZLPAZVDKFDGTOW-UHFFFAOYSA-N
XLogP3.53
TPSA87.03 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500384.50
LogP ≤ 53.53
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'cyanamide', 'substructure': 'N/A'}

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Related Compounds

2-[3-(4-aminophenyl)phenyl]-N-(cyanomethyl)-4-methylpentanamide
CID 18628689
N-(cyanomethyl)-4-methyl-2-[3-[4-(4-methylpiperazin-1-yl)sulfonylphenyl]phenyl]pentanamide
CID 10227006
2-[3-[3,5-bis(trifluoromethyl)phenyl]phenyl]-N-(cyanomethyl)-4-methylpentanamide
CID 18628809
N-(cyanomethyl)-4-methyl-2-[3-[4-(3-morpholin-4-ylpropylsulfamoyl)phenyl]phenyl]pentanamide
CID 10118463
N-(cyanomethyl)-2-[3-(1H-indol-5-yl)phenyl]-4-methylpentanamide
CID 10154619
tert-butyl N-[4-[3-[1-(cyanomethylamino)-4-methyl-1-oxopentan-2-yl]phenyl]phenyl]carbamate
CID 18628712
tert-butyl N-[4-[3-[1-(cyanomethylamino)-4-methyl-1-oxopentan-2-yl]phenyl]phenyl]-N-methylcarbamate
CID 87717486
N-(cyanomethyl)-4-methyl-2-phenylpentanamide
CID 173145638
N-(cyanomethyl)-4-methyl-2-[[2,2,2-trifluoro-1-[4-(3-methylsulfonylphenyl)phenyl]ethyl]amino]pentanamide
CID 74078084
(2R)-2-[3-[4-(4-tert-butylpiperazin-1-yl)phenyl]phenyl]-N-(cyanomethyl)-4-methylpentanamide
CID 11070333
(2R)-N-(cyanomethyl)-4-methyl-2-[3-[4-[(pyridin-2-ylmethylamino)methyl]phenyl]phenyl]pentanamide
CID 59040852
N-(cyanomethyl)-2-[3-(4,5-dichloro-1H-imidazol-2-yl)phenyl]-4-methylpentanamide
CID 18628746

Frequently Asked Questions

What is the IUPAC name of N-(cyanomethyl)-4-methyl-2-[3-(4-methylsulfonylphenyl)phenyl]pentanamide?
The IUPAC name of N-(cyanomethyl)-4-methyl-2-[3-(4-methylsulfonylphenyl)phenyl]pentanamide (CID 18628717) is N-(cyanomethyl)-4-methyl-2-[3-(4-methylsulfonylphenyl)phenyl]pentanamide.
What is the SMILES notation for N-(cyanomethyl)-4-methyl-2-[3-(4-methylsulfonylphenyl)phenyl]pentanamide?
The canonical SMILES for N-(cyanomethyl)-4-methyl-2-[3-(4-methylsulfonylphenyl)phenyl]pentanamide is CC(C)CC(C(=O)NCC#N)c1cccc(-c2ccc(S(C)(=O)=O)cc2)c1.
What is the InChIKey of N-(cyanomethyl)-4-methyl-2-[3-(4-methylsulfonylphenyl)phenyl]pentanamide?
The InChIKey is ZLPAZVDKFDGTOW-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H24N2O3S/c1-15(2)13-20(21(24)23-12-11-22)18-6-4-5-17(14-18)16-7-9-19(10-8-16)27(3,25)26/h4-10,14-15,20H,12-13H2,1-3H3,(H,23,24).
What are the key properties of N-(cyanomethyl)-4-methyl-2-[3-(4-methylsulfonylphenyl)phenyl]pentanamide?
N-(cyanomethyl)-4-methyl-2-[3-(4-methylsulfonylphenyl)phenyl]pentanamide has a molecular weight of 384.50 g/mol, XLogP of 3.53, 7 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-(cyanomethyl)-4-methyl-2-[3-(4-methylsulfonylphenyl)phenyl]pentanamide is sourced from PubChem (CID 18628717), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).