(2R)-N-[[4-(2-methylimidazol-1-yl)phenyl]methyl]-2-(N-methylsulfonylanilino)butanamide

C22H26N4O3S — CID 92759036

IUPAC(2R)-N-[[4-(2-methylimidazol-1-yl)phenyl]methyl]-2-(N-methylsulfonylanilino)butanamide
SMILESCC[C@H](C(=O)NCc1ccc(-n2ccnc2C)cc1)N(c1ccccc1)S(C)(=O)=O
InChIInChI=1S/C22H26N4O3S/c1-4-21(26(30(3,28)29)20-8-6-5-7-9-20)22(27)24-16-18-10-12-19(13-11-18)25-15-14-23-17(25)2/h5-15,21H,4,16H2,1-3H3,(H,24,27)/t21-/m1/s1
InChIKeyPAOOJYAQIVEBAY-OAQYLSRUSA-N
MW426.54 g/mol
LogP3.04
Rot. Bonds8

About (2R)-N-[[4-(2-methylimidazol-1-yl)phenyl]methyl]-2-(N-methylsulfonylanilino)butanamide

(2R)-N-[[4-(2-methylimidazol-1-yl)phenyl]methyl]-2-(N-methylsulfonylanilino)butanamide (PubChem CID 92759036) has the molecular formula C22H26N4O3S and a molecular weight of 426.54 g/mol. Its IUPAC name is (2R)-N-[[4-(2-methylimidazol-1-yl)phenyl]methyl]-2-(N-methylsulfonylanilino)butanamide.

Molecular Properties

Compound Name(2R)-N-[[4-(2-methylimidazol-1-yl)phenyl]methyl]-2-(N-methylsulfonylanilino)butanamide
PubChem CID92759036
Molecular FormulaC22H26N4O3S
Molecular Weight426.54 g/mol
Exact Mass426.17
IUPAC Name(2R)-N-[[4-(2-methylimidazol-1-yl)phenyl]methyl]-2-(N-methylsulfonylanilino)butanamide
SMILESCC[C@H](C(=O)NCc1ccc(-n2ccnc2C)cc1)N(c1ccccc1)S(C)(=O)=O
InChIInChI=1S/C22H26N4O3S/c1-4-21(26(30(3,28)29)20-8-6-5-7-9-20)22(27)24-16-18-10-12-19(13-11-18)25-15-14-23-17(25)2/h5-15,21H,4,16H2,1-3H3,(H,24,27)/t21-/m1/s1
InChIKeyPAOOJYAQIVEBAY-OAQYLSRUSA-N
XLogP3.04
TPSA84.30 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500426.54
LogP ≤ 53.04
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

(2R)-2-(4-chloro-N-methylsulfonylanilino)-N-[[4-(2-methylimidazol-1-yl)phenyl]methyl]butanamide
CID 92650798
(2S)-2-(4-ethoxy-N-methylsulfonylanilino)-N-[[4-(2-methylimidazol-1-yl)phenyl]methyl]propanamide
CID 99958788
N-[[4-(2-methylimidazol-1-yl)phenyl]methyl]-2-[4-[methyl(methylsulfonyl)amino]phenoxy]butanamide
CID 133210880
2-(4-fluoro-N-methylsulfonylanilino)-N-[(4-imidazol-1-ylphenyl)methyl]butanamide
CID 43909207
N-[[4-(2-methylimidazol-1-yl)phenyl]methyl]-2-(3-methyl-N-methylsulfonylanilino)acetamide
CID 43876048
(2S)-N-[[4-(2-methylimidazol-1-yl)phenyl]methyl]-2-(3-methylphenoxy)butanamide
CID 92683728
N-[(3-fluorophenyl)methyl]-2-(N-methylsulfonylanilino)butanamide
CID 53282957
4-[benzyl(methylsulfonyl)amino]-N-[[4-(2-methylimidazol-1-yl)phenyl]methyl]benzamide
CID 43908963
N-[(2-fluorophenyl)methyl]-2-(N-methylsulfonylanilino)butanamide
CID 53282949
N-[[4-(2-methylimidazol-1-yl)phenyl]methyl]-4-[methyl(methylsulfonyl)amino]benzamide
CID 92673554
N-[[4-(2-methylimidazol-1-yl)phenyl]methyl]acetamide
CID 43907556
2-(N-methylsulfonylanilino)-N-[(3-propan-2-yloxyphenyl)methyl]butanamide
CID 53282926

Frequently Asked Questions

What is the IUPAC name of (2R)-N-[[4-(2-methylimidazol-1-yl)phenyl]methyl]-2-(N-methylsulfonylanilino)butanamide?
The IUPAC name of (2R)-N-[[4-(2-methylimidazol-1-yl)phenyl]methyl]-2-(N-methylsulfonylanilino)butanamide (CID 92759036) is (2R)-N-[[4-(2-methylimidazol-1-yl)phenyl]methyl]-2-(N-methylsulfonylanilino)butanamide.
What is the SMILES notation for (2R)-N-[[4-(2-methylimidazol-1-yl)phenyl]methyl]-2-(N-methylsulfonylanilino)butanamide?
The canonical SMILES for (2R)-N-[[4-(2-methylimidazol-1-yl)phenyl]methyl]-2-(N-methylsulfonylanilino)butanamide is CC[C@H](C(=O)NCc1ccc(-n2ccnc2C)cc1)N(c1ccccc1)S(C)(=O)=O.
What is the InChIKey of (2R)-N-[[4-(2-methylimidazol-1-yl)phenyl]methyl]-2-(N-methylsulfonylanilino)butanamide?
The InChIKey is PAOOJYAQIVEBAY-OAQYLSRUSA-N. The full InChI is InChI=1S/C22H26N4O3S/c1-4-21(26(30(3,28)29)20-8-6-5-7-9-20)22(27)24-16-18-10-12-19(13-11-18)25-15-14-23-17(25)2/h5-15,21H,4,16H2,1-3H3,(H,24,27)/t21-/m1/s1.
What are the key properties of (2R)-N-[[4-(2-methylimidazol-1-yl)phenyl]methyl]-2-(N-methylsulfonylanilino)butanamide?
(2R)-N-[[4-(2-methylimidazol-1-yl)phenyl]methyl]-2-(N-methylsulfonylanilino)butanamide has a molecular weight of 426.54 g/mol, XLogP of 3.04, 8 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (2R)-N-[[4-(2-methylimidazol-1-yl)phenyl]methyl]-2-(N-methylsulfonylanilino)butanamide is sourced from PubChem (CID 92759036), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).