3-[(4-chlorophenyl)methyl-methylsulfonylamino]-N-(2-cyanophenyl)propanamide

C18H18ClN3O3S — CID 113139529

IUPAC3-[(4-chlorophenyl)methyl-methylsulfonylamino]-N-(2-cyanophenyl)propanamide
SMILESCS(=O)(=O)N(CCC(=O)Nc1ccccc1C#N)Cc1ccc(Cl)cc1
InChIInChI=1S/C18H18ClN3O3S/c1-26(24,25)22(13-14-6-8-16(19)9-7-14)11-10-18(23)21-17-5-3-2-4-15(17)12-20/h2-9H,10-11,13H2,1H3,(H,21,23)
InChIKeyMMQYFBTYQOGANW-UHFFFAOYSA-N
MW391.88 g/mol
LogP3.00
Rot. Bonds7

About 3-[(4-chlorophenyl)methyl-methylsulfonylamino]-N-(2-cyanophenyl)propanamide

3-[(4-chlorophenyl)methyl-methylsulfonylamino]-N-(2-cyanophenyl)propanamide (PubChem CID 113139529) has the molecular formula C18H18ClN3O3S and a molecular weight of 391.88 g/mol. Its IUPAC name is 3-[(4-chlorophenyl)methyl-methylsulfonylamino]-N-(2-cyanophenyl)propanamide.

Molecular Properties

Compound Name3-[(4-chlorophenyl)methyl-methylsulfonylamino]-N-(2-cyanophenyl)propanamide
PubChem CID113139529
Molecular FormulaC18H18ClN3O3S
Molecular Weight391.88 g/mol
Exact Mass391.08
IUPAC Name3-[(4-chlorophenyl)methyl-methylsulfonylamino]-N-(2-cyanophenyl)propanamide
SMILESCS(=O)(=O)N(CCC(=O)Nc1ccccc1C#N)Cc1ccc(Cl)cc1
InChIInChI=1S/C18H18ClN3O3S/c1-26(24,25)22(13-14-6-8-16(19)9-7-14)11-10-18(23)21-17-5-3-2-4-15(17)12-20/h2-9H,10-11,13H2,1H3,(H,21,23)
InChIKeyMMQYFBTYQOGANW-UHFFFAOYSA-N
XLogP3.00
TPSA90.27 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500391.88
LogP ≤ 53.00
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

3-[(4-chlorophenyl)methyl-methylsulfonylamino]-N-(2-methoxyphenyl)propanamide
CID 113139525
2-(4-chloro-N-methylsulfonylanilino)-N-(2-cyanophenyl)acetamide
CID 113154862
3-[(4-bromophenyl)methyl-methylamino]-N-(2-cyanophenyl)propanamide
CID 55482813
3-[(4-chlorophenyl)methyl-methylsulfonylamino]-N-propan-2-ylpropanamide
CID 113139464
N-(2-bromophenyl)-2-[(4-chlorophenyl)methyl-methylsulfonylamino]acetamide
CID 2223290
N-(2-cyanophenyl)-3-[cycloheptyl(methylsulfonyl)amino]propanamide
CID 113141082
3-(4-chloroanilino)-N-(2-cyanophenyl)propanamide
CID 109038248
N-butyl-3-[(4-chlorophenyl)methyl-methylsulfonylamino]propanamide
CID 113139467
N-(2-cyanophenyl)-3-hydroxypropanamide
CID 43165059
N-(2-cyanophenyl)-2-[(2-methylphenyl)methyl-methylsulfonylamino]acetamide
CID 113150616
N-(2-cyanophenyl)-3-(4-methoxy-N-methylsulfonylanilino)propanamide
CID 113144770
3-(N-acetyl-2,5-dichloroanilino)-N-(2-cyanophenyl)propanamide
CID 113134040

Frequently Asked Questions

What is the IUPAC name of 3-[(4-chlorophenyl)methyl-methylsulfonylamino]-N-(2-cyanophenyl)propanamide?
The IUPAC name of 3-[(4-chlorophenyl)methyl-methylsulfonylamino]-N-(2-cyanophenyl)propanamide (CID 113139529) is 3-[(4-chlorophenyl)methyl-methylsulfonylamino]-N-(2-cyanophenyl)propanamide.
What is the SMILES notation for 3-[(4-chlorophenyl)methyl-methylsulfonylamino]-N-(2-cyanophenyl)propanamide?
The canonical SMILES for 3-[(4-chlorophenyl)methyl-methylsulfonylamino]-N-(2-cyanophenyl)propanamide is CS(=O)(=O)N(CCC(=O)Nc1ccccc1C#N)Cc1ccc(Cl)cc1.
What is the InChIKey of 3-[(4-chlorophenyl)methyl-methylsulfonylamino]-N-(2-cyanophenyl)propanamide?
The InChIKey is MMQYFBTYQOGANW-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H18ClN3O3S/c1-26(24,25)22(13-14-6-8-16(19)9-7-14)11-10-18(23)21-17-5-3-2-4-15(17)12-20/h2-9H,10-11,13H2,1H3,(H,21,23).
What are the key properties of 3-[(4-chlorophenyl)methyl-methylsulfonylamino]-N-(2-cyanophenyl)propanamide?
3-[(4-chlorophenyl)methyl-methylsulfonylamino]-N-(2-cyanophenyl)propanamide has a molecular weight of 391.88 g/mol, XLogP of 3.00, 7 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[(4-chlorophenyl)methyl-methylsulfonylamino]-N-(2-cyanophenyl)propanamide is sourced from PubChem (CID 113139529), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).