(2S)-N-[(3,4-dimethoxyphenyl)methyl]-2-(3,4-dimethyl-N-methylsulfonylanilino)butanamide

C22H30N2O5S — CID 28637029

IUPAC(2S)-N-[(3,4-dimethoxyphenyl)methyl]-2-(3,4-dimethyl-N-methylsulfonylanilino)butanamide
SMILESCC[C@@H](C(=O)NCc1ccc(OC)c(OC)c1)N(c1ccc(C)c(C)c1)S(C)(=O)=O
InChIInChI=1S/C22H30N2O5S/c1-7-19(24(30(6,26)27)18-10-8-15(2)16(3)12-18)22(25)23-14-17-9-11-20(28-4)21(13-17)29-5/h8-13,19H,7,14H2,1-6H3,(H,23,25)/t19-/m0/s1
InChIKeyUWCOLHJVQSTUAL-IBGZPJMESA-N
MW434.56 g/mol
LogP3.18
Rot. Bonds9

About (2S)-N-[(3,4-dimethoxyphenyl)methyl]-2-(3,4-dimethyl-N-methylsulfonylanilino)butanamide

(2S)-N-[(3,4-dimethoxyphenyl)methyl]-2-(3,4-dimethyl-N-methylsulfonylanilino)butanamide (PubChem CID 28637029) has the molecular formula C22H30N2O5S and a molecular weight of 434.56 g/mol. Its IUPAC name is (2S)-N-[(3,4-dimethoxyphenyl)methyl]-2-(3,4-dimethyl-N-methylsulfonylanilino)butanamide.

Molecular Properties

Compound Name(2S)-N-[(3,4-dimethoxyphenyl)methyl]-2-(3,4-dimethyl-N-methylsulfonylanilino)butanamide
PubChem CID28637029
Molecular FormulaC22H30N2O5S
Molecular Weight434.56 g/mol
Exact Mass434.19
IUPAC Name(2S)-N-[(3,4-dimethoxyphenyl)methyl]-2-(3,4-dimethyl-N-methylsulfonylanilino)butanamide
SMILESCC[C@@H](C(=O)NCc1ccc(OC)c(OC)c1)N(c1ccc(C)c(C)c1)S(C)(=O)=O
InChIInChI=1S/C22H30N2O5S/c1-7-19(24(30(6,26)27)18-10-8-15(2)16(3)12-18)22(25)23-14-17-9-11-20(28-4)21(13-17)29-5/h8-13,19H,7,14H2,1-6H3,(H,23,25)/t19-/m0/s1
InChIKeyUWCOLHJVQSTUAL-IBGZPJMESA-N
XLogP3.18
TPSA84.94 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds9
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500434.56
LogP ≤ 53.18
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

(2R)-2-(4-chloro-N-methylsulfonylanilino)-N-[(3,4-dimethoxyphenyl)methyl]butanamide
CID 94027037
N-[1-(3,4-dimethoxyphenyl)ethyl]-2-(3,4-dimethyl-N-methylsulfonylanilino)butanamide
CID 43886469
N-[2-(3,4-dimethoxyphenyl)ethyl]-2-[[(2S)-2-(3,4-dimethyl-N-methylsulfonylanilino)butanoyl]amino]benzamide
CID 98055539
2-(3,4-dimethyl-N-methylsulfonylanilino)-N-[(4-morpholin-4-ylphenyl)methyl]butanamide
CID 53284119
2-(3,4-dimethyl-N-methylsulfonylanilino)-N-[2-(4-ethylphenoxy)ethyl]butanamide
CID 133229549
2-(3-chloro-4-methyl-N-methylsulfonylanilino)-N-[(4-methylphenyl)methyl]butanamide
CID 132663369
2-(3,5-dimethyl-N-methylsulfonylanilino)-N-[(4-methoxyphenyl)methyl]butanamide
CID 132662287
(2R)-N-[(3,4-dimethoxyphenyl)methyl]-2-(4-methoxy-N-methylsulfonylanilino)propanamide
CID 99959242
N-[(3,4-dimethoxyphenyl)methyl]-2-(4-methoxy-N-methylsulfonylanilino)propanamide
CID 132947898
(2R)-2-(3-chloro-4-methoxy-N-methylsulfonylanilino)-N-[(2,5-diethylphenyl)methyl]butanamide
CID 100763029
2-(3-chloro-4-methoxy-N-methylsulfonylanilino)-N-[[3-(trifluoromethyl)phenyl]methyl]butanamide
CID 133187340
(2S)-N-[(3,4-dimethoxyphenyl)methyl]-2-(4-ethoxy-N-methylsulfonylanilino)propanamide
CID 92677922

Frequently Asked Questions

What is the IUPAC name of (2S)-N-[(3,4-dimethoxyphenyl)methyl]-2-(3,4-dimethyl-N-methylsulfonylanilino)butanamide?
The IUPAC name of (2S)-N-[(3,4-dimethoxyphenyl)methyl]-2-(3,4-dimethyl-N-methylsulfonylanilino)butanamide (CID 28637029) is (2S)-N-[(3,4-dimethoxyphenyl)methyl]-2-(3,4-dimethyl-N-methylsulfonylanilino)butanamide.
What is the SMILES notation for (2S)-N-[(3,4-dimethoxyphenyl)methyl]-2-(3,4-dimethyl-N-methylsulfonylanilino)butanamide?
The canonical SMILES for (2S)-N-[(3,4-dimethoxyphenyl)methyl]-2-(3,4-dimethyl-N-methylsulfonylanilino)butanamide is CC[C@@H](C(=O)NCc1ccc(OC)c(OC)c1)N(c1ccc(C)c(C)c1)S(C)(=O)=O.
What is the InChIKey of (2S)-N-[(3,4-dimethoxyphenyl)methyl]-2-(3,4-dimethyl-N-methylsulfonylanilino)butanamide?
The InChIKey is UWCOLHJVQSTUAL-IBGZPJMESA-N. The full InChI is InChI=1S/C22H30N2O5S/c1-7-19(24(30(6,26)27)18-10-8-15(2)16(3)12-18)22(25)23-14-17-9-11-20(28-4)21(13-17)29-5/h8-13,19H,7,14H2,1-6H3,(H,23,25)/t19-/m0/s1.
What are the key properties of (2S)-N-[(3,4-dimethoxyphenyl)methyl]-2-(3,4-dimethyl-N-methylsulfonylanilino)butanamide?
(2S)-N-[(3,4-dimethoxyphenyl)methyl]-2-(3,4-dimethyl-N-methylsulfonylanilino)butanamide has a molecular weight of 434.56 g/mol, XLogP of 3.18, 9 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)methyl]-2-(3,4-dimethyl-N-methylsulfonylanilino)butanamide is sourced from PubChem (CID 28637029), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).