4-methoxy-N-[[2-[(3-methylphenoxy)methyl]-1,3-thiazol-4-yl]methyl]-N-propan-2-ylbenzenesulfonamide

C22H26N2O4S2 — CID 46009805

IUPAC4-methoxy-N-[[2-[(3-methylphenoxy)methyl]-1,3-thiazol-4-yl]methyl]-N-propan-2-ylbenzenesulfonamide
SMILESCOc1ccc(S(=O)(=O)N(Cc2csc(COc3cccc(C)c3)n2)C(C)C)cc1
InChIInChI=1S/C22H26N2O4S2/c1-16(2)24(30(25,26)21-10-8-19(27-4)9-11-21)13-18-15-29-22(23-18)14-28-20-7-5-6-17(3)12-20/h5-12,15-16H,13-14H2,1-4H3
InChIKeyZRAULRRTXWRNIR-UHFFFAOYSA-N
MW446.59 g/mol
LogP4.64
Rot. Bonds9

About 4-methoxy-N-[[2-[(3-methylphenoxy)methyl]-1,3-thiazol-4-yl]methyl]-N-propan-2-ylbenzenesulfonamide

4-methoxy-N-[[2-[(3-methylphenoxy)methyl]-1,3-thiazol-4-yl]methyl]-N-propan-2-ylbenzenesulfonamide (PubChem CID 46009805) has the molecular formula C22H26N2O4S2 and a molecular weight of 446.59 g/mol. Its IUPAC name is 4-methoxy-N-[[2-[(3-methylphenoxy)methyl]-1,3-thiazol-4-yl]methyl]-N-propan-2-ylbenzenesulfonamide.

Molecular Properties

Compound Name4-methoxy-N-[[2-[(3-methylphenoxy)methyl]-1,3-thiazol-4-yl]methyl]-N-propan-2-ylbenzenesulfonamide
PubChem CID46009805
Molecular FormulaC22H26N2O4S2
Molecular Weight446.59 g/mol
Exact Mass446.13
IUPAC Name4-methoxy-N-[[2-[(3-methylphenoxy)methyl]-1,3-thiazol-4-yl]methyl]-N-propan-2-ylbenzenesulfonamide
SMILESCOc1ccc(S(=O)(=O)N(Cc2csc(COc3cccc(C)c3)n2)C(C)C)cc1
InChIInChI=1S/C22H26N2O4S2/c1-16(2)24(30(25,26)21-10-8-19(27-4)9-11-21)13-18-15-29-22(23-18)14-28-20-7-5-6-17(3)12-20/h5-12,15-16H,13-14H2,1-4H3
InChIKeyZRAULRRTXWRNIR-UHFFFAOYSA-N
XLogP4.64
TPSA68.73 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds9
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500446.59
LogP ≤ 54.64
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Related Compounds

N-[(2R)-butan-2-yl]-4-methoxy-N-[[2-[(3-methylphenoxy)methyl]-1,3-thiazol-4-yl]methyl]benzenesulfonamide
CID 93166037
N-[(2R)-butan-2-yl]-N-[[2-[(3,5-dimethylphenoxy)methyl]-1,3-thiazol-4-yl]methyl]-4-methoxybenzenesulfonamide
CID 93166027
N-cyclopropyl-4-methoxy-N-[[2-[(3-methylphenoxy)methyl]-1,3-thiazol-4-yl]methyl]benzenesulfonamide
CID 42682590
4-methyl-N-[[2-[(3-methylphenoxy)methyl]-1,3-thiazol-4-yl]methyl]-N-propan-2-ylbenzamide
CID 46008746
1-[[2-[(3-methylphenoxy)methyl]-1,3-thiazol-4-yl]methyl]-1,3-di(propan-2-yl)urea
CID 46009665
N-[(2R)-butan-2-yl]-N-[[2-[(2,6-dimethoxyphenoxy)methyl]-1,3-thiazol-4-yl]methyl]-4-methylbenzenesulfonamide
CID 93166049
N-[(2S)-butan-2-yl]-N-[[2-[(4-chlorophenoxy)methyl]-1,3-thiazol-4-yl]methyl]-4-methylbenzenesulfonamide
CID 93166030
N-[[2-[(3-methylphenoxy)methyl]-1,3-thiazol-4-yl]methyl]propan-2-amine
CID 24714844
2-fluoro-N-[[2-[(3-methylphenoxy)methyl]-1,3-thiazol-4-yl]methyl]-N-propan-2-ylbenzamide
CID 42682438
N-[(2R)-butan-2-yl]-N-[[2-[(3-methylphenoxy)methyl]-1,3-thiazol-4-yl]methyl]thiophene-2-carboxamide
CID 93165260
3-bromo-N-[(2S)-butan-2-yl]-N-[[2-[(3-methylphenoxy)methyl]-1,3-thiazol-4-yl]methyl]benzamide
CID 93165281
1-(3-methoxypropyl)-1-[[2-[(3-methylphenoxy)methyl]-1,3-thiazol-4-yl]methyl]-3-propan-2-ylurea
CID 46009675

Frequently Asked Questions

What is the IUPAC name of 4-methoxy-N-[[2-[(3-methylphenoxy)methyl]-1,3-thiazol-4-yl]methyl]-N-propan-2-ylbenzenesulfonamide?
The IUPAC name of 4-methoxy-N-[[2-[(3-methylphenoxy)methyl]-1,3-thiazol-4-yl]methyl]-N-propan-2-ylbenzenesulfonamide (CID 46009805) is 4-methoxy-N-[[2-[(3-methylphenoxy)methyl]-1,3-thiazol-4-yl]methyl]-N-propan-2-ylbenzenesulfonamide.
What is the SMILES notation for 4-methoxy-N-[[2-[(3-methylphenoxy)methyl]-1,3-thiazol-4-yl]methyl]-N-propan-2-ylbenzenesulfonamide?
The canonical SMILES for 4-methoxy-N-[[2-[(3-methylphenoxy)methyl]-1,3-thiazol-4-yl]methyl]-N-propan-2-ylbenzenesulfonamide is COc1ccc(S(=O)(=O)N(Cc2csc(COc3cccc(C)c3)n2)C(C)C)cc1.
What is the InChIKey of 4-methoxy-N-[[2-[(3-methylphenoxy)methyl]-1,3-thiazol-4-yl]methyl]-N-propan-2-ylbenzenesulfonamide?
The InChIKey is ZRAULRRTXWRNIR-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H26N2O4S2/c1-16(2)24(30(25,26)21-10-8-19(27-4)9-11-21)13-18-15-29-22(23-18)14-28-20-7-5-6-17(3)12-20/h5-12,15-16H,13-14H2,1-4H3.
What are the key properties of 4-methoxy-N-[[2-[(3-methylphenoxy)methyl]-1,3-thiazol-4-yl]methyl]-N-propan-2-ylbenzenesulfonamide?
4-methoxy-N-[[2-[(3-methylphenoxy)methyl]-1,3-thiazol-4-yl]methyl]-N-propan-2-ylbenzenesulfonamide has a molecular weight of 446.59 g/mol, XLogP of 4.64, 9 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 4-methoxy-N-[[2-[(3-methylphenoxy)methyl]-1,3-thiazol-4-yl]methyl]-N-propan-2-ylbenzenesulfonamide is sourced from PubChem (CID 46009805), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).