(2S)-N-[(1S)-1-(2,5-dimethoxyphenyl)ethyl]-2-(3,5-dimethyl-N-methylsulfonylanilino)butanamide

C23H32N2O5S — CID 100522629

IUPAC(2S)-N-[(1S)-1-(2,5-dimethoxyphenyl)ethyl]-2-(3,5-dimethyl-N-methylsulfonylanilino)butanamide
SMILESCC[C@@H](C(=O)N[C@@H](C)c1cc(OC)ccc1OC)N(c1cc(C)cc(C)c1)S(C)(=O)=O
InChIInChI=1S/C23H32N2O5S/c1-8-21(25(31(7,27)28)18-12-15(2)11-16(3)13-18)23(26)24-17(4)20-14-19(29-5)9-10-22(20)30-6/h9-14,17,21H,8H2,1-7H3,(H,24,26)/t17-,21-/m0/s1
InChIKeyAYYQDJVFXCTORT-UWJYYQICSA-N
MW448.59 g/mol
LogP3.74
Rot. Bonds9

About (2S)-N-[(1S)-1-(2,5-dimethoxyphenyl)ethyl]-2-(3,5-dimethyl-N-methylsulfonylanilino)butanamide

(2S)-N-[(1S)-1-(2,5-dimethoxyphenyl)ethyl]-2-(3,5-dimethyl-N-methylsulfonylanilino)butanamide (PubChem CID 100522629) has the molecular formula C23H32N2O5S and a molecular weight of 448.59 g/mol. Its IUPAC name is (2S)-N-[(1S)-1-(2,5-dimethoxyphenyl)ethyl]-2-(3,5-dimethyl-N-methylsulfonylanilino)butanamide.

Molecular Properties

Compound Name(2S)-N-[(1S)-1-(2,5-dimethoxyphenyl)ethyl]-2-(3,5-dimethyl-N-methylsulfonylanilino)butanamide
PubChem CID100522629
Molecular FormulaC23H32N2O5S
Molecular Weight448.59 g/mol
Exact Mass448.20
IUPAC Name(2S)-N-[(1S)-1-(2,5-dimethoxyphenyl)ethyl]-2-(3,5-dimethyl-N-methylsulfonylanilino)butanamide
SMILESCC[C@@H](C(=O)N[C@@H](C)c1cc(OC)ccc1OC)N(c1cc(C)cc(C)c1)S(C)(=O)=O
InChIInChI=1S/C23H32N2O5S/c1-8-21(25(31(7,27)28)18-12-15(2)11-16(3)13-18)23(26)24-17(4)20-14-19(29-5)9-10-22(20)30-6/h9-14,17,21H,8H2,1-7H3,(H,24,26)/t17-,21-/m0/s1
InChIKeyAYYQDJVFXCTORT-UWJYYQICSA-N
XLogP3.74
TPSA84.94 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds9
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500448.59
LogP ≤ 53.74
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Analyze (2S)-N-[(1S)-1-(2,5-dimethoxyphenyl)ethyl]-2-(3,5-dimethyl-N-methylsulfonylanilino)butanamide with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

(2S)-2-(3,5-dimethyl-N-methylsulfonylanilino)-N-[(1R)-1-(2-methoxyphenyl)ethyl]butanamide
CID 125051954
(2R)-2-(4-chloro-N-methylsulfonylanilino)-N-[(1S)-1-(2,5-dimethoxyphenyl)ethyl]butanamide
CID 100627065
2-(3-chloro-4-methyl-N-methylsulfonylanilino)-N-[1-(2,5-dimethoxyphenyl)ethyl]butanamide
CID 133264444
(2R)-2-(3,4-dichloro-N-methylsulfonylanilino)-N-[(1R)-1-(2,5-dimethoxyphenyl)ethyl]butanamide
CID 125057311
2-(5-chloro-2-methoxy-N-methylsulfonylanilino)-N-[1-(2,5-dimethoxyphenyl)ethyl]butanamide
CID 133235166
(2R)-N-[(1R)-1-(2,5-dimethoxyphenyl)ethyl]-2-(3-methyl-N-methylsulfonylanilino)propanamide
CID 100641711
(2S)-2-(4-methoxy-N-methylsulfonylanilino)-N-[(1R)-1-(2,4,5-trimethylphenyl)ethyl]butanamide
CID 125081985
2-(2,5-dimethoxy-N-methylsulfonylanilino)-N-[1-(2,5-dimethoxyphenyl)ethyl]propanamide
CID 133162977
(2S)-N-[(1R)-1-(2-methoxyphenyl)ethyl]-2-(N-methylsulfonylanilino)butanamide
CID 125054358
(2R)-N-[(1S)-1-(2,5-dimethoxyphenyl)ethyl]-2-(4-ethyl-N-methylsulfonylanilino)propanamide
CID 125064126
2-(3,5-dimethyl-N-methylsulfonylanilino)-N-(1-phenylethyl)butanamide
CID 132658818
2-(3,5-dimethyl-N-methylsulfonylanilino)-N-[(4-methoxyphenyl)methyl]butanamide
CID 132662287

Frequently Asked Questions

What is the IUPAC name of (2S)-N-[(1S)-1-(2,5-dimethoxyphenyl)ethyl]-2-(3,5-dimethyl-N-methylsulfonylanilino)butanamide?
The IUPAC name of (2S)-N-[(1S)-1-(2,5-dimethoxyphenyl)ethyl]-2-(3,5-dimethyl-N-methylsulfonylanilino)butanamide (CID 100522629) is (2S)-N-[(1S)-1-(2,5-dimethoxyphenyl)ethyl]-2-(3,5-dimethyl-N-methylsulfonylanilino)butanamide.
What is the SMILES notation for (2S)-N-[(1S)-1-(2,5-dimethoxyphenyl)ethyl]-2-(3,5-dimethyl-N-methylsulfonylanilino)butanamide?
The canonical SMILES for (2S)-N-[(1S)-1-(2,5-dimethoxyphenyl)ethyl]-2-(3,5-dimethyl-N-methylsulfonylanilino)butanamide is CC[C@@H](C(=O)N[C@@H](C)c1cc(OC)ccc1OC)N(c1cc(C)cc(C)c1)S(C)(=O)=O.
What is the InChIKey of (2S)-N-[(1S)-1-(2,5-dimethoxyphenyl)ethyl]-2-(3,5-dimethyl-N-methylsulfonylanilino)butanamide?
The InChIKey is AYYQDJVFXCTORT-UWJYYQICSA-N. The full InChI is InChI=1S/C23H32N2O5S/c1-8-21(25(31(7,27)28)18-12-15(2)11-16(3)13-18)23(26)24-17(4)20-14-19(29-5)9-10-22(20)30-6/h9-14,17,21H,8H2,1-7H3,(H,24,26)/t17-,21-/m0/s1.
What are the key properties of (2S)-N-[(1S)-1-(2,5-dimethoxyphenyl)ethyl]-2-(3,5-dimethyl-N-methylsulfonylanilino)butanamide?
(2S)-N-[(1S)-1-(2,5-dimethoxyphenyl)ethyl]-2-(3,5-dimethyl-N-methylsulfonylanilino)butanamide has a molecular weight of 448.59 g/mol, XLogP of 3.74, 9 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-N-[(1S)-1-(2,5-dimethoxyphenyl)ethyl]-2-(3,5-dimethyl-N-methylsulfonylanilino)butanamide is sourced from PubChem (CID 100522629), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).