(2S)-2-(3,4-dimethyl-N-methylsulfonylanilino)-N-[(4-imidazol-1-ylphenyl)methyl]propanamide

C22H26N4O3S — CID 99957828

IUPAC(2S)-2-(3,4-dimethyl-N-methylsulfonylanilino)-N-[(4-imidazol-1-ylphenyl)methyl]propanamide
SMILESCc1ccc(N([C@@H](C)C(=O)NCc2ccc(-n3ccnc3)cc2)S(C)(=O)=O)cc1C
InChIInChI=1S/C22H26N4O3S/c1-16-5-8-21(13-17(16)2)26(30(4,28)29)18(3)22(27)24-14-19-6-9-20(10-7-19)25-12-11-23-15-25/h5-13,15,18H,14H2,1-4H3,(H,24,27)/t18-/m0/s1
InChIKeyPSEIYOZGPQBLOC-SFHVURJKSA-N
MW426.54 g/mol
LogP2.96
Rot. Bonds7

About (2S)-2-(3,4-dimethyl-N-methylsulfonylanilino)-N-[(4-imidazol-1-ylphenyl)methyl]propanamide

(2S)-2-(3,4-dimethyl-N-methylsulfonylanilino)-N-[(4-imidazol-1-ylphenyl)methyl]propanamide (PubChem CID 99957828) has the molecular formula C22H26N4O3S and a molecular weight of 426.54 g/mol. Its IUPAC name is (2S)-2-(3,4-dimethyl-N-methylsulfonylanilino)-N-[(4-imidazol-1-ylphenyl)methyl]propanamide.

Molecular Properties

Compound Name(2S)-2-(3,4-dimethyl-N-methylsulfonylanilino)-N-[(4-imidazol-1-ylphenyl)methyl]propanamide
PubChem CID99957828
Molecular FormulaC22H26N4O3S
Molecular Weight426.54 g/mol
Exact Mass426.17
IUPAC Name(2S)-2-(3,4-dimethyl-N-methylsulfonylanilino)-N-[(4-imidazol-1-ylphenyl)methyl]propanamide
SMILESCc1ccc(N([C@@H](C)C(=O)NCc2ccc(-n3ccnc3)cc2)S(C)(=O)=O)cc1C
InChIInChI=1S/C22H26N4O3S/c1-16-5-8-21(13-17(16)2)26(30(4,28)29)18(3)22(27)24-14-19-6-9-20(10-7-19)25-12-11-23-15-25/h5-13,15,18H,14H2,1-4H3,(H,24,27)/t18-/m0/s1
InChIKeyPSEIYOZGPQBLOC-SFHVURJKSA-N
XLogP2.96
TPSA84.30 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500426.54
LogP ≤ 52.96
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Analyze (2S)-2-(3,4-dimethyl-N-methylsulfonylanilino)-N-[(4-imidazol-1-ylphenyl)methyl]propanamide 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

(2R)-2-(3-chloro-N-methylsulfonylanilino)-N-[(4-imidazol-1-ylphenyl)methyl]propanamide
CID 28575022
(2R)-N-[(4-imidazol-1-ylphenyl)methyl]-2-(4-methoxy-N-methylsulfonylanilino)propanamide
CID 92680776
(2R)-N-[(4-imidazol-1-ylphenyl)methyl]-2-(N-methylsulfonyl-4-phenoxyanilino)propanamide
CID 92678303
(2S)-2-(3,4-dimethyl-N-methylsulfonylanilino)-N-[(4-fluorophenyl)methyl]propanamide
CID 28636247
(2S)-2-(3,4-dimethyl-N-methylsulfonylanilino)-N-[[4-(piperidin-1-ylmethyl)phenyl]methyl]propanamide
CID 94015378
2-(4-fluoro-N-methylsulfonylanilino)-N-[(4-imidazol-1-ylphenyl)methyl]butanamide
CID 43909207
2-[N-(benzenesulfonyl)-3,4-dimethylanilino]-N-[(4-imidazol-1-ylphenyl)methyl]acetamide
CID 30303835
2-(3,4-dimethyl-N-methylsulfonylanilino)-N-[(2-methylphenyl)methyl]propanamide
CID 2973790
2-(3-chloro-4-methyl-N-methylsulfonylanilino)-N-[(4-imidazol-1-ylphenyl)methyl]acetamide
CID 38001939
(2S)-2-(3,4-dimethyl-N-methylsulfonylanilino)-N-(2-methylpropyl)propanamide
CID 126387463
2-(3,5-dimethyl-N-methylsulfonylanilino)-N-[(4-imidazol-1-ylphenyl)methyl]acetamide
CID 92678156
2-(3,4-dichloro-N-methylsulfonylanilino)-N-[(4-methylphenyl)methyl]propanamide
CID 132664793

Frequently Asked Questions

What is the IUPAC name of (2S)-2-(3,4-dimethyl-N-methylsulfonylanilino)-N-[(4-imidazol-1-ylphenyl)methyl]propanamide?
The IUPAC name of (2S)-2-(3,4-dimethyl-N-methylsulfonylanilino)-N-[(4-imidazol-1-ylphenyl)methyl]propanamide (CID 99957828) is (2S)-2-(3,4-dimethyl-N-methylsulfonylanilino)-N-[(4-imidazol-1-ylphenyl)methyl]propanamide.
What is the SMILES notation for (2S)-2-(3,4-dimethyl-N-methylsulfonylanilino)-N-[(4-imidazol-1-ylphenyl)methyl]propanamide?
The canonical SMILES for (2S)-2-(3,4-dimethyl-N-methylsulfonylanilino)-N-[(4-imidazol-1-ylphenyl)methyl]propanamide is Cc1ccc(N([C@@H](C)C(=O)NCc2ccc(-n3ccnc3)cc2)S(C)(=O)=O)cc1C.
What is the InChIKey of (2S)-2-(3,4-dimethyl-N-methylsulfonylanilino)-N-[(4-imidazol-1-ylphenyl)methyl]propanamide?
The InChIKey is PSEIYOZGPQBLOC-SFHVURJKSA-N. The full InChI is InChI=1S/C22H26N4O3S/c1-16-5-8-21(13-17(16)2)26(30(4,28)29)18(3)22(27)24-14-19-6-9-20(10-7-19)25-12-11-23-15-25/h5-13,15,18H,14H2,1-4H3,(H,24,27)/t18-/m0/s1.
What are the key properties of (2S)-2-(3,4-dimethyl-N-methylsulfonylanilino)-N-[(4-imidazol-1-ylphenyl)methyl]propanamide?
(2S)-2-(3,4-dimethyl-N-methylsulfonylanilino)-N-[(4-imidazol-1-ylphenyl)methyl]propanamide has a molecular weight of 426.54 g/mol, XLogP of 2.96, 7 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-2-(3,4-dimethyl-N-methylsulfonylanilino)-N-[(4-imidazol-1-ylphenyl)methyl]propanamide is sourced from PubChem (CID 99957828), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).