N-[[4-(2-methylimidazol-1-yl)phenyl]methyl]-2-[4-[methyl(methylsulfonyl)amino]phenoxy]butanamide

C23H28N4O4S — CID 133210880

IUPACN-[[4-(2-methylimidazol-1-yl)phenyl]methyl]-2-[4-[methyl(methylsulfonyl)amino]phenoxy]butanamide
SMILESCCC(Oc1ccc(N(C)S(C)(=O)=O)cc1)C(=O)NCc1ccc(-n2ccnc2C)cc1
InChIInChI=1S/C23H28N4O4S/c1-5-22(31-21-12-10-19(11-13-21)26(3)32(4,29)30)23(28)25-16-18-6-8-20(9-7-18)27-15-14-24-17(27)2/h6-15,22H,5,16H2,1-4H3,(H,25,28)
InChIKeyDRKWRNKHALEBTN-UHFFFAOYSA-N
MW456.57 g/mol
LogP3.05
Rot. Bonds9

About N-[[4-(2-methylimidazol-1-yl)phenyl]methyl]-2-[4-[methyl(methylsulfonyl)amino]phenoxy]butanamide

N-[[4-(2-methylimidazol-1-yl)phenyl]methyl]-2-[4-[methyl(methylsulfonyl)amino]phenoxy]butanamide (PubChem CID 133210880) has the molecular formula C23H28N4O4S and a molecular weight of 456.57 g/mol. Its IUPAC name is N-[[4-(2-methylimidazol-1-yl)phenyl]methyl]-2-[4-[methyl(methylsulfonyl)amino]phenoxy]butanamide.

Molecular Properties

Compound NameN-[[4-(2-methylimidazol-1-yl)phenyl]methyl]-2-[4-[methyl(methylsulfonyl)amino]phenoxy]butanamide
PubChem CID133210880
Molecular FormulaC23H28N4O4S
Molecular Weight456.57 g/mol
Exact Mass456.18
IUPAC NameN-[[4-(2-methylimidazol-1-yl)phenyl]methyl]-2-[4-[methyl(methylsulfonyl)amino]phenoxy]butanamide
SMILESCCC(Oc1ccc(N(C)S(C)(=O)=O)cc1)C(=O)NCc1ccc(-n2ccnc2C)cc1
InChIInChI=1S/C23H28N4O4S/c1-5-22(31-21-12-10-19(11-13-21)26(3)32(4,29)30)23(28)25-16-18-6-8-20(9-7-18)27-15-14-24-17(27)2/h6-15,22H,5,16H2,1-4H3,(H,25,28)
InChIKeyDRKWRNKHALEBTN-UHFFFAOYSA-N
XLogP3.05
TPSA93.53 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds9
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500456.57
LogP ≤ 53.05
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Related Compounds

2-[4-[methyl(methylsulfonyl)amino]phenoxy]-N-(pyridin-4-ylmethyl)butanamide
CID 133210687
N-[[4-(2-methylimidazol-1-yl)phenyl]methyl]-4-[methyl(methylsulfonyl)amino]benzamide
CID 92673554
(2S)-N-[[4-(2-methylimidazol-1-yl)phenyl]methyl]-2-(3-methylphenoxy)butanamide
CID 92683728
(2S)-2-(4-ethoxy-N-methylsulfonylanilino)-N-[[4-(2-methylimidazol-1-yl)phenyl]methyl]propanamide
CID 99958788
(2R)-2-(4-chloro-N-methylsulfonylanilino)-N-[[4-(2-methylimidazol-1-yl)phenyl]methyl]butanamide
CID 92650798
(2R)-N-[[4-(2-methylimidazol-1-yl)phenyl]methyl]-2-(N-methylsulfonylanilino)butanamide
CID 92759036
(2S)-N-[(2,5-diethylphenyl)methyl]-2-[4-[methyl(methylsulfonyl)amino]phenoxy]butanamide
CID 100528695
2-[4-[methyl(methylsulfonyl)amino]phenoxy]-N-[[4-[(2-oxopyrrolidin-1-yl)methyl]phenyl]methyl]butanamide
CID 133209920
N-butyl-2-[4-[methyl(methylsulfonyl)amino]phenoxy]butanamide
CID 133210421
2-[4-[methyl(methylsulfonyl)amino]phenoxy]-N-[2-(4-propylphenoxy)ethyl]butanamide
CID 133185613
(2R)-2-(4-chlorophenoxy)-N-[[4-(2-methylimidazol-1-yl)phenyl]methyl]propanamide
CID 92650949
N-[3-(4-methoxyphenyl)propyl]-2-[4-[methyl(methylsulfonyl)amino]phenoxy]butanamide
CID 133187198

Frequently Asked Questions

What is the IUPAC name of N-[[4-(2-methylimidazol-1-yl)phenyl]methyl]-2-[4-[methyl(methylsulfonyl)amino]phenoxy]butanamide?
The IUPAC name of N-[[4-(2-methylimidazol-1-yl)phenyl]methyl]-2-[4-[methyl(methylsulfonyl)amino]phenoxy]butanamide (CID 133210880) is N-[[4-(2-methylimidazol-1-yl)phenyl]methyl]-2-[4-[methyl(methylsulfonyl)amino]phenoxy]butanamide.
What is the SMILES notation for N-[[4-(2-methylimidazol-1-yl)phenyl]methyl]-2-[4-[methyl(methylsulfonyl)amino]phenoxy]butanamide?
The canonical SMILES for N-[[4-(2-methylimidazol-1-yl)phenyl]methyl]-2-[4-[methyl(methylsulfonyl)amino]phenoxy]butanamide is CCC(Oc1ccc(N(C)S(C)(=O)=O)cc1)C(=O)NCc1ccc(-n2ccnc2C)cc1.
What is the InChIKey of N-[[4-(2-methylimidazol-1-yl)phenyl]methyl]-2-[4-[methyl(methylsulfonyl)amino]phenoxy]butanamide?
The InChIKey is DRKWRNKHALEBTN-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H28N4O4S/c1-5-22(31-21-12-10-19(11-13-21)26(3)32(4,29)30)23(28)25-16-18-6-8-20(9-7-18)27-15-14-24-17(27)2/h6-15,22H,5,16H2,1-4H3,(H,25,28).
What are the key properties of N-[[4-(2-methylimidazol-1-yl)phenyl]methyl]-2-[4-[methyl(methylsulfonyl)amino]phenoxy]butanamide?
N-[[4-(2-methylimidazol-1-yl)phenyl]methyl]-2-[4-[methyl(methylsulfonyl)amino]phenoxy]butanamide has a molecular weight of 456.57 g/mol, XLogP of 3.05, 9 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-[[4-(2-methylimidazol-1-yl)phenyl]methyl]-2-[4-[methyl(methylsulfonyl)amino]phenoxy]butanamide is sourced from PubChem (CID 133210880), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).