N-[(4-chlorophenyl)methyl]-2-(3,4-dimethyl-N-methylsulfonylanilino)-N-methylpropanamide

C20H25ClN2O3S — CID 43917021

IUPACN-[(4-chlorophenyl)methyl]-2-(3,4-dimethyl-N-methylsulfonylanilino)-N-methylpropanamide
SMILESCc1ccc(N(C(C)C(=O)N(C)Cc2ccc(Cl)cc2)S(C)(=O)=O)cc1C
InChIInChI=1S/C20H25ClN2O3S/c1-14-6-11-19(12-15(14)2)23(27(5,25)26)16(3)20(24)22(4)13-17-7-9-18(21)10-8-17/h6-12,16H,13H2,1-5H3
InChIKeyMTURJDCMSDQABP-UHFFFAOYSA-N
MW408.95 g/mol
LogP3.77
Rot. Bonds6

About N-[(4-chlorophenyl)methyl]-2-(3,4-dimethyl-N-methylsulfonylanilino)-N-methylpropanamide

N-[(4-chlorophenyl)methyl]-2-(3,4-dimethyl-N-methylsulfonylanilino)-N-methylpropanamide (PubChem CID 43917021) has the molecular formula C20H25ClN2O3S and a molecular weight of 408.95 g/mol. Its IUPAC name is N-[(4-chlorophenyl)methyl]-2-(3,4-dimethyl-N-methylsulfonylanilino)-N-methylpropanamide.

Molecular Properties

Compound NameN-[(4-chlorophenyl)methyl]-2-(3,4-dimethyl-N-methylsulfonylanilino)-N-methylpropanamide
PubChem CID43917021
Molecular FormulaC20H25ClN2O3S
Molecular Weight408.95 g/mol
Exact Mass408.13
IUPAC NameN-[(4-chlorophenyl)methyl]-2-(3,4-dimethyl-N-methylsulfonylanilino)-N-methylpropanamide
SMILESCc1ccc(N(C(C)C(=O)N(C)Cc2ccc(Cl)cc2)S(C)(=O)=O)cc1C
InChIInChI=1S/C20H25ClN2O3S/c1-14-6-11-19(12-15(14)2)23(27(5,25)26)16(3)20(24)22(4)13-17-7-9-18(21)10-8-17/h6-12,16H,13H2,1-5H3
InChIKeyMTURJDCMSDQABP-UHFFFAOYSA-N
XLogP3.77
TPSA57.69 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500408.95
LogP ≤ 53.77
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Related Compounds

2-(3-chloro-N-methylsulfonylanilino)-N-[(4-chlorophenyl)methyl]-N-methylpropanamide
CID 46771727
(2R)-N-[(3,4-dimethoxyphenyl)methyl]-2-(3,4-dimethyl-N-methylsulfonylanilino)-N-methylpropanamide
CID 99955289
(2R)-N-[(4-chlorophenyl)methyl]-2-[2,3-dihydro-1,4-benzodioxin-6-yl(methylsulfonyl)amino]-N-methylpropanamide
CID 92672115
2-(3,4-dimethyl-N-methylsulfonylanilino)-N,N-dimethylpropanamide
CID 5227443
(2R)-2-(3,5-dimethyl-N-methylsulfonylanilino)-N-methyl-N-[(4-methylphenyl)methyl]propanamide
CID 28576351
(2S)-N-(4-chlorophenyl)-2-(3,4-dimethyl-N-methylsulfonylanilino)propanamide
CID 1294176
2-(3,4-dimethoxy-N-methylsulfonylanilino)-N-[(4-methoxyphenyl)methyl]-N-methylpropanamide
CID 132670755
(2S)-2-(3-chloro-4-methoxy-N-methylsulfonylanilino)-N-[(3,4-dimethoxyphenyl)methyl]-N-methylpropanamide
CID 28636215
2-(5-chloro-2-methyl-N-methylsulfonylanilino)-N-[(3,4-dimethoxyphenyl)methyl]-N-methylpropanamide
CID 46769313
(2R)-N-methyl-N-[(4-methylphenyl)methyl]-2-(N-methylsulfonylanilino)propanamide
CID 30388969
N-methyl-N-[(4-methylphenyl)methyl]-2-(N-methylsulfonylanilino)propanamide
CID 43905083
ethyl (2R)-2-(3,4-dimethyl-N-methylsulfonylanilino)propanoate
CID 124550686

Frequently Asked Questions

What is the IUPAC name of N-[(4-chlorophenyl)methyl]-2-(3,4-dimethyl-N-methylsulfonylanilino)-N-methylpropanamide?
The IUPAC name of N-[(4-chlorophenyl)methyl]-2-(3,4-dimethyl-N-methylsulfonylanilino)-N-methylpropanamide (CID 43917021) is N-[(4-chlorophenyl)methyl]-2-(3,4-dimethyl-N-methylsulfonylanilino)-N-methylpropanamide.
What is the SMILES notation for N-[(4-chlorophenyl)methyl]-2-(3,4-dimethyl-N-methylsulfonylanilino)-N-methylpropanamide?
The canonical SMILES for N-[(4-chlorophenyl)methyl]-2-(3,4-dimethyl-N-methylsulfonylanilino)-N-methylpropanamide is Cc1ccc(N(C(C)C(=O)N(C)Cc2ccc(Cl)cc2)S(C)(=O)=O)cc1C.
What is the InChIKey of N-[(4-chlorophenyl)methyl]-2-(3,4-dimethyl-N-methylsulfonylanilino)-N-methylpropanamide?
The InChIKey is MTURJDCMSDQABP-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H25ClN2O3S/c1-14-6-11-19(12-15(14)2)23(27(5,25)26)16(3)20(24)22(4)13-17-7-9-18(21)10-8-17/h6-12,16H,13H2,1-5H3.
What are the key properties of N-[(4-chlorophenyl)methyl]-2-(3,4-dimethyl-N-methylsulfonylanilino)-N-methylpropanamide?
N-[(4-chlorophenyl)methyl]-2-(3,4-dimethyl-N-methylsulfonylanilino)-N-methylpropanamide has a molecular weight of 408.95 g/mol, XLogP of 3.77, 6 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(4-chlorophenyl)methyl]-2-(3,4-dimethyl-N-methylsulfonylanilino)-N-methylpropanamide is sourced from PubChem (CID 43917021), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).