N-[(4-chlorophenyl)methyl]-3-(2-cyano-N-methylsulfonylanilino)propanamide

C18H18ClN3O3S — CID 113146730

IUPACN-[(4-chlorophenyl)methyl]-3-(2-cyano-N-methylsulfonylanilino)propanamide
SMILESCS(=O)(=O)N(CCC(=O)NCc1ccc(Cl)cc1)c1ccccc1C#N
InChIInChI=1S/C18H18ClN3O3S/c1-26(24,25)22(17-5-3-2-4-15(17)12-20)11-10-18(23)21-13-14-6-8-16(19)9-7-14/h2-9H,10-11,13H2,1H3,(H,21,23)
InChIKeyQMCYXJXNLCDVFT-UHFFFAOYSA-N
MW391.88 g/mol
LogP2.68
Rot. Bonds7

About N-[(4-chlorophenyl)methyl]-3-(2-cyano-N-methylsulfonylanilino)propanamide

N-[(4-chlorophenyl)methyl]-3-(2-cyano-N-methylsulfonylanilino)propanamide (PubChem CID 113146730) has the molecular formula C18H18ClN3O3S and a molecular weight of 391.88 g/mol. Its IUPAC name is N-[(4-chlorophenyl)methyl]-3-(2-cyano-N-methylsulfonylanilino)propanamide.

Molecular Properties

Compound NameN-[(4-chlorophenyl)methyl]-3-(2-cyano-N-methylsulfonylanilino)propanamide
PubChem CID113146730
Molecular FormulaC18H18ClN3O3S
Molecular Weight391.88 g/mol
Exact Mass391.08
IUPAC NameN-[(4-chlorophenyl)methyl]-3-(2-cyano-N-methylsulfonylanilino)propanamide
SMILESCS(=O)(=O)N(CCC(=O)NCc1ccc(Cl)cc1)c1ccccc1C#N
InChIInChI=1S/C18H18ClN3O3S/c1-26(24,25)22(17-5-3-2-4-15(17)12-20)11-10-18(23)21-13-14-6-8-16(19)9-7-14/h2-9H,10-11,13H2,1H3,(H,21,23)
InChIKeyQMCYXJXNLCDVFT-UHFFFAOYSA-N
XLogP2.68
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 ≤ 52.68
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

3-(2-cyano-N-methylsulfonylanilino)-N-[(4-methylphenyl)methyl]propanamide
CID 113146724
3-(N-acetyl-2-cyanoanilino)-N-[(4-chlorophenyl)methyl]propanamide
CID 113134685
N-[(4-chlorophenyl)methyl]-3-(N-methylsulfonylanilino)propanamide
CID 113141459
N-[(4-chlorophenyl)methyl]-4-(N-methylsulfonylanilino)butanamide
CID 9173648
3-(2-cyano-N-methylsulfonylanilino)-N-cycloheptylpropanamide
CID 113146748
3-(2-methoxy-N-methylsulfonylanilino)-N-[(4-methoxyphenyl)methyl]propanamide
CID 113144486
3-(2,4-difluoro-N-methylsulfonylanilino)-N-[(4-fluorophenyl)methyl]propanamide
CID 113146355
2-(2-cyano-N-methylsulfonylanilino)-N-(pyridin-3-ylmethyl)acetamide
CID 113157157
N-benzyl-3-(2-cyano-N-methylsulfonylanilino)-N-methylpropanamide
CID 113146726
N-[(4-chlorophenyl)methyl]-3-[2-(dimethylamino)ethyl-methylsulfonylamino]propanamide
CID 113138109
3-(2-ethyl-N-methylsulfonylanilino)-N-(pyridin-4-ylmethyl)propanamide
CID 113142705
3-[(4-chlorophenyl)methyl-methylsulfonylamino]-N-(2-cyanophenyl)propanamide
CID 113139529

Frequently Asked Questions

What is the IUPAC name of N-[(4-chlorophenyl)methyl]-3-(2-cyano-N-methylsulfonylanilino)propanamide?
The IUPAC name of N-[(4-chlorophenyl)methyl]-3-(2-cyano-N-methylsulfonylanilino)propanamide (CID 113146730) is N-[(4-chlorophenyl)methyl]-3-(2-cyano-N-methylsulfonylanilino)propanamide.
What is the SMILES notation for N-[(4-chlorophenyl)methyl]-3-(2-cyano-N-methylsulfonylanilino)propanamide?
The canonical SMILES for N-[(4-chlorophenyl)methyl]-3-(2-cyano-N-methylsulfonylanilino)propanamide is CS(=O)(=O)N(CCC(=O)NCc1ccc(Cl)cc1)c1ccccc1C#N.
What is the InChIKey of N-[(4-chlorophenyl)methyl]-3-(2-cyano-N-methylsulfonylanilino)propanamide?
The InChIKey is QMCYXJXNLCDVFT-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H18ClN3O3S/c1-26(24,25)22(17-5-3-2-4-15(17)12-20)11-10-18(23)21-13-14-6-8-16(19)9-7-14/h2-9H,10-11,13H2,1H3,(H,21,23).
What are the key properties of N-[(4-chlorophenyl)methyl]-3-(2-cyano-N-methylsulfonylanilino)propanamide?
N-[(4-chlorophenyl)methyl]-3-(2-cyano-N-methylsulfonylanilino)propanamide has a molecular weight of 391.88 g/mol, XLogP of 2.68, 7 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(4-chlorophenyl)methyl]-3-(2-cyano-N-methylsulfonylanilino)propanamide is sourced from PubChem (CID 113146730), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).