(2S)-N-(3,4-dimethoxyphenyl)-2-(N-methylsulfonylanilino)propanamide

C18H22N2O5S — CID 1003077

IUPAC(2S)-N-(3,4-dimethoxyphenyl)-2-(N-methylsulfonylanilino)propanamide
SMILESCOc1ccc(NC(=O)[C@H](C)N(c2ccccc2)S(C)(=O)=O)cc1OC
InChIInChI=1S/C18H22N2O5S/c1-13(20(26(4,22)23)15-8-6-5-7-9-15)18(21)19-14-10-11-16(24-2)17(12-14)25-3/h5-13H,1-4H3,(H,19,21)/t13-/m0/s1
InChIKeyVMBUVIRNJURJCF-ZDUSSCGKSA-N
MW378.45 g/mol
LogP2.50
Rot. Bonds7

About (2S)-N-(3,4-dimethoxyphenyl)-2-(N-methylsulfonylanilino)propanamide

(2S)-N-(3,4-dimethoxyphenyl)-2-(N-methylsulfonylanilino)propanamide (PubChem CID 1003077) has the molecular formula C18H22N2O5S and a molecular weight of 378.45 g/mol. Its IUPAC name is (2S)-N-(3,4-dimethoxyphenyl)-2-(N-methylsulfonylanilino)propanamide.

Molecular Properties

Compound Name(2S)-N-(3,4-dimethoxyphenyl)-2-(N-methylsulfonylanilino)propanamide
PubChem CID1003077
Molecular FormulaC18H22N2O5S
Molecular Weight378.45 g/mol
Exact Mass378.12
IUPAC Name(2S)-N-(3,4-dimethoxyphenyl)-2-(N-methylsulfonylanilino)propanamide
SMILESCOc1ccc(NC(=O)[C@H](C)N(c2ccccc2)S(C)(=O)=O)cc1OC
InChIInChI=1S/C18H22N2O5S/c1-13(20(26(4,22)23)15-8-6-5-7-9-15)18(21)19-14-10-11-16(24-2)17(12-14)25-3/h5-13H,1-4H3,(H,19,21)/t13-/m0/s1
InChIKeyVMBUVIRNJURJCF-ZDUSSCGKSA-N
XLogP2.50
TPSA84.94 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500378.45
LogP ≤ 52.50
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

2-(3,4-dichloro-N-methylsulfonylanilino)-N-(3,4-dimethoxyphenyl)propanamide
CID 132674080
N-(3,4-dichlorophenyl)-2-(3,4-dimethoxy-N-methylsulfonylanilino)propanamide
CID 132674088
(2S)-N-[(1S)-1-(3,4-dimethoxyphenyl)ethyl]-2-(N-methylsulfonylanilino)propanamide
CID 28573177
methyl 4-[2-(3,4-dimethoxy-N-methylsulfonylanilino)propanoylamino]benzoate
CID 132670718
N-[4-[(2-methoxy-5-methylphenyl)sulfamoyl]phenyl]-2-(N-methylsulfonylanilino)propanamide
CID 21383242
(2R)-N-(3-chloro-4-methoxyphenyl)-2-(4-methyl-N-methylsulfonylanilino)propanamide
CID 2234263
N-(3-chloro-4-methoxyphenyl)-2-(4-methyl-N-methylsulfonylanilino)propanamide
CID 2978487
N-(3,5-dichlorophenyl)-2-(3,4-dimethoxy-N-methylsulfonylanilino)propanamide
CID 132674090
(2S)-N-(4-bromophenyl)-2-(N-methylsulfonylanilino)propanamide
CID 7012255
(2S)-N-(4-chlorophenyl)-2-(N-methylsulfonylanilino)propanamide
CID 1311402
2-(3,4-dimethoxy-N-methylsulfonylanilino)-N-[4-(trifluoromethoxy)phenyl]propanamide
CID 133166604
(2R)-2-(3,4-dimethoxy-N-methylsulfonylanilino)-N-(5-phenyl-1,3,4-thiadiazol-2-yl)propanamide
CID 125064947

Frequently Asked Questions

What is the IUPAC name of (2S)-N-(3,4-dimethoxyphenyl)-2-(N-methylsulfonylanilino)propanamide?
The IUPAC name of (2S)-N-(3,4-dimethoxyphenyl)-2-(N-methylsulfonylanilino)propanamide (CID 1003077) is (2S)-N-(3,4-dimethoxyphenyl)-2-(N-methylsulfonylanilino)propanamide.
What is the SMILES notation for (2S)-N-(3,4-dimethoxyphenyl)-2-(N-methylsulfonylanilino)propanamide?
The canonical SMILES for (2S)-N-(3,4-dimethoxyphenyl)-2-(N-methylsulfonylanilino)propanamide is COc1ccc(NC(=O)[C@H](C)N(c2ccccc2)S(C)(=O)=O)cc1OC.
What is the InChIKey of (2S)-N-(3,4-dimethoxyphenyl)-2-(N-methylsulfonylanilino)propanamide?
The InChIKey is VMBUVIRNJURJCF-ZDUSSCGKSA-N. The full InChI is InChI=1S/C18H22N2O5S/c1-13(20(26(4,22)23)15-8-6-5-7-9-15)18(21)19-14-10-11-16(24-2)17(12-14)25-3/h5-13H,1-4H3,(H,19,21)/t13-/m0/s1.
What are the key properties of (2S)-N-(3,4-dimethoxyphenyl)-2-(N-methylsulfonylanilino)propanamide?
(2S)-N-(3,4-dimethoxyphenyl)-2-(N-methylsulfonylanilino)propanamide has a molecular weight of 378.45 g/mol, XLogP of 2.50, 7 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-N-(3,4-dimethoxyphenyl)-2-(N-methylsulfonylanilino)propanamide is sourced from PubChem (CID 1003077), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).