3-(4-chloro-2-methyl-N-methylsulfonylanilino)-N-(3-cyanophenyl)propanamide

C18H18ClN3O3S — CID 113144165

IUPAC3-(4-chloro-2-methyl-N-methylsulfonylanilino)-N-(3-cyanophenyl)propanamide
SMILESCc1cc(Cl)ccc1N(CCC(=O)Nc1cccc(C#N)c1)S(C)(=O)=O
InChIInChI=1S/C18H18ClN3O3S/c1-13-10-15(19)6-7-17(13)22(26(2,24)25)9-8-18(23)21-16-5-3-4-14(11-16)12-20/h3-7,10-11H,8-9H2,1-2H3,(H,21,23)
InChIKeyDAKFXPVIZSOVPX-UHFFFAOYSA-N
MW391.88 g/mol
LogP3.31
Rot. Bonds6

About 3-(4-chloro-2-methyl-N-methylsulfonylanilino)-N-(3-cyanophenyl)propanamide

3-(4-chloro-2-methyl-N-methylsulfonylanilino)-N-(3-cyanophenyl)propanamide (PubChem CID 113144165) has the molecular formula C18H18ClN3O3S and a molecular weight of 391.88 g/mol. Its IUPAC name is 3-(4-chloro-2-methyl-N-methylsulfonylanilino)-N-(3-cyanophenyl)propanamide.

Molecular Properties

Compound Name3-(4-chloro-2-methyl-N-methylsulfonylanilino)-N-(3-cyanophenyl)propanamide
PubChem CID113144165
Molecular FormulaC18H18ClN3O3S
Molecular Weight391.88 g/mol
Exact Mass391.08
IUPAC Name3-(4-chloro-2-methyl-N-methylsulfonylanilino)-N-(3-cyanophenyl)propanamide
SMILESCc1cc(Cl)ccc1N(CCC(=O)Nc1cccc(C#N)c1)S(C)(=O)=O
InChIInChI=1S/C18H18ClN3O3S/c1-13-10-15(19)6-7-17(13)22(26(2,24)25)9-8-18(23)21-16-5-3-4-14(11-16)12-20/h3-7,10-11H,8-9H2,1-2H3,(H,21,23)
InChIKeyDAKFXPVIZSOVPX-UHFFFAOYSA-N
XLogP3.31
TPSA90.27 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500391.88
LogP ≤ 53.31
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

3-(5-chloro-2-methyl-N-methylsulfonylanilino)-N-(3-cyanophenyl)propanamide
CID 113144095
3-(4-chloro-2-methyl-N-methylsulfonylanilino)-N-(3-methylphenyl)propanamide
CID 113144145
2-(4-chloro-N-methylsulfonylanilino)-N-(3-cyanophenyl)acetamide
CID 113154863
3-(3-cyano-N-methylsulfonylanilino)-N-(3-cyanophenyl)propanamide
CID 113146923
3-(4-cyano-N-methylsulfonylanilino)-N-(3-cyanophenyl)propanamide
CID 113147040
3-(4-chloro-2-methyl-N-methylsulfonylanilino)-N-(2-methylphenyl)propanamide
CID 113144144
N-(3-cyanophenyl)-3-(2-methyl-N-methylsulfonyl-6-propan-2-ylanilino)propanamide
CID 113143286
N-(3-cyanophenyl)-2-(2,6-dichloro-N-methylsulfonylanilino)acetamide
CID 113156973
N-(4-chloro-2-methylphenyl)-3-(2,4-dimethyl-N-methylsulfonylanilino)propanamide
CID 113142091
3-[tert-butyl(methylsulfonyl)amino]-N-(3-cyanophenyl)propanamide
CID 113140951
N-(4-chloro-2-methylphenyl)-3-(2-methyl-N-methylsulfonylanilino)propanamide
CID 113141688
N-(3-cyanophenyl)-2-(2,6-difluoro-N-methylsulfonylanilino)acetamide
CID 113157677

Frequently Asked Questions

What is the IUPAC name of 3-(4-chloro-2-methyl-N-methylsulfonylanilino)-N-(3-cyanophenyl)propanamide?
The IUPAC name of 3-(4-chloro-2-methyl-N-methylsulfonylanilino)-N-(3-cyanophenyl)propanamide (CID 113144165) is 3-(4-chloro-2-methyl-N-methylsulfonylanilino)-N-(3-cyanophenyl)propanamide.
What is the SMILES notation for 3-(4-chloro-2-methyl-N-methylsulfonylanilino)-N-(3-cyanophenyl)propanamide?
The canonical SMILES for 3-(4-chloro-2-methyl-N-methylsulfonylanilino)-N-(3-cyanophenyl)propanamide is Cc1cc(Cl)ccc1N(CCC(=O)Nc1cccc(C#N)c1)S(C)(=O)=O.
What is the InChIKey of 3-(4-chloro-2-methyl-N-methylsulfonylanilino)-N-(3-cyanophenyl)propanamide?
The InChIKey is DAKFXPVIZSOVPX-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H18ClN3O3S/c1-13-10-15(19)6-7-17(13)22(26(2,24)25)9-8-18(23)21-16-5-3-4-14(11-16)12-20/h3-7,10-11H,8-9H2,1-2H3,(H,21,23).
What are the key properties of 3-(4-chloro-2-methyl-N-methylsulfonylanilino)-N-(3-cyanophenyl)propanamide?
3-(4-chloro-2-methyl-N-methylsulfonylanilino)-N-(3-cyanophenyl)propanamide has a molecular weight of 391.88 g/mol, XLogP of 3.31, 6 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(4-chloro-2-methyl-N-methylsulfonylanilino)-N-(3-cyanophenyl)propanamide is sourced from PubChem (CID 113144165), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).