N-(3,4-dimethoxyphenyl)-4-(2,3-dimethyl-N-methylsulfonylanilino)butanamide

C21H28N2O5S — CID 53286543

IUPACN-(3,4-dimethoxyphenyl)-4-(2,3-dimethyl-N-methylsulfonylanilino)butanamide
SMILESCOc1ccc(NC(=O)CCCN(c2cccc(C)c2C)S(C)(=O)=O)cc1OC
InChIInChI=1S/C21H28N2O5S/c1-15-8-6-9-18(16(15)2)23(29(5,25)26)13-7-10-21(24)22-17-11-12-19(27-3)20(14-17)28-4/h6,8-9,11-12,14H,7,10,13H2,1-5H3,(H,22,24)
InChIKeyMJZYUXGSBRTQQW-UHFFFAOYSA-N
MW420.53 g/mol
LogP3.51
Rot. Bonds9

About N-(3,4-dimethoxyphenyl)-4-(2,3-dimethyl-N-methylsulfonylanilino)butanamide

N-(3,4-dimethoxyphenyl)-4-(2,3-dimethyl-N-methylsulfonylanilino)butanamide (PubChem CID 53286543) has the molecular formula C21H28N2O5S and a molecular weight of 420.53 g/mol. Its IUPAC name is N-(3,4-dimethoxyphenyl)-4-(2,3-dimethyl-N-methylsulfonylanilino)butanamide.

Molecular Properties

Compound NameN-(3,4-dimethoxyphenyl)-4-(2,3-dimethyl-N-methylsulfonylanilino)butanamide
PubChem CID53286543
Molecular FormulaC21H28N2O5S
Molecular Weight420.53 g/mol
Exact Mass420.17
IUPAC NameN-(3,4-dimethoxyphenyl)-4-(2,3-dimethyl-N-methylsulfonylanilino)butanamide
SMILESCOc1ccc(NC(=O)CCCN(c2cccc(C)c2C)S(C)(=O)=O)cc1OC
InChIInChI=1S/C21H28N2O5S/c1-15-8-6-9-18(16(15)2)23(29(5,25)26)13-7-10-21(24)22-17-11-12-19(27-3)20(14-17)28-4/h6,8-9,11-12,14H,7,10,13H2,1-5H3,(H,22,24)
InChIKeyMJZYUXGSBRTQQW-UHFFFAOYSA-N
XLogP3.51
TPSA84.94 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds9
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500420.53
LogP ≤ 53.51
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

N-(3,4-dimethoxyphenyl)-4-(3,4-dimethyl-N-methylsulfonylanilino)butanamide
CID 53280943
3-(2,3-dimethyl-N-methylsulfonylanilino)-N-(3,4-dimethylphenyl)propanamide
CID 113142623
N-(3,4-dimethoxyphenyl)-4-(4-methoxy-N-methylsulfonylanilino)butanamide
CID 53286923
4-(2,3-dimethyl-N-methylsulfonylanilino)-N-[(3,4,5-trimethoxyphenyl)methyl]butanamide
CID 100767592
N-(3,4-dimethoxyphenyl)-2-(2-methyl-N-methylsulfonylanilino)acetamide
CID 3139212
N-(3,4-difluorophenyl)-4-(2-methoxy-N-methylsulfonylanilino)butanamide
CID 53288261
4-(2,3-dimethyl-N-methylsulfonylanilino)-N-[1-(2-methoxyphenyl)ethyl]butanamide
CID 133187595
methyl 3-[4-(2-methyl-N-methylsulfonylanilino)butanoylamino]benzoate
CID 53288631
4-(2,3-dimethyl-N-methylsulfonylanilino)-N-(2-propan-2-yloxyphenyl)butanamide
CID 53286884
N-(2-methoxyphenyl)-4-(2-methyl-N-methylsulfonylanilino)butanamide
CID 53288629
4-(2,3-dimethyl-N-methylsulfonylanilino)-N-[4-(phenylsulfanylmethyl)phenyl]butanamide
CID 100666261
N-[3-(dimethylamino)propyl]-4-(2,3-dimethyl-N-methylsulfonylanilino)butanamide
CID 100727714

Frequently Asked Questions

What is the IUPAC name of N-(3,4-dimethoxyphenyl)-4-(2,3-dimethyl-N-methylsulfonylanilino)butanamide?
The IUPAC name of N-(3,4-dimethoxyphenyl)-4-(2,3-dimethyl-N-methylsulfonylanilino)butanamide (CID 53286543) is N-(3,4-dimethoxyphenyl)-4-(2,3-dimethyl-N-methylsulfonylanilino)butanamide.
What is the SMILES notation for N-(3,4-dimethoxyphenyl)-4-(2,3-dimethyl-N-methylsulfonylanilino)butanamide?
The canonical SMILES for N-(3,4-dimethoxyphenyl)-4-(2,3-dimethyl-N-methylsulfonylanilino)butanamide is COc1ccc(NC(=O)CCCN(c2cccc(C)c2C)S(C)(=O)=O)cc1OC.
What is the InChIKey of N-(3,4-dimethoxyphenyl)-4-(2,3-dimethyl-N-methylsulfonylanilino)butanamide?
The InChIKey is MJZYUXGSBRTQQW-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H28N2O5S/c1-15-8-6-9-18(16(15)2)23(29(5,25)26)13-7-10-21(24)22-17-11-12-19(27-3)20(14-17)28-4/h6,8-9,11-12,14H,7,10,13H2,1-5H3,(H,22,24).
What are the key properties of N-(3,4-dimethoxyphenyl)-4-(2,3-dimethyl-N-methylsulfonylanilino)butanamide?
N-(3,4-dimethoxyphenyl)-4-(2,3-dimethyl-N-methylsulfonylanilino)butanamide has a molecular weight of 420.53 g/mol, XLogP of 3.51, 9 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-(3,4-dimethoxyphenyl)-4-(2,3-dimethyl-N-methylsulfonylanilino)butanamide is sourced from PubChem (CID 53286543), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).