N-[(4-fluorophenyl)methyl]-N-[[3-[[4-(hydroxymethyl)-1,3-thiazol-2-yl]methoxy]-4-methoxyphenyl]methyl]-4-methylbenzenesulfonamide

C27H27FN2O5S2 — CID 42836819

IUPACN-[(4-fluorophenyl)methyl]-N-[[3-[[4-(hydroxymethyl)-1,3-thiazol-2-yl]methoxy]-4-methoxyphenyl]methyl]-4-methylbenzenesulfonamide
SMILESCOc1ccc(CN(Cc2ccc(F)cc2)S(=O)(=O)c2ccc(C)cc2)cc1OCc1nc(CO)cs1
InChIInChI=1S/C27H27FN2O5S2/c1-19-3-10-24(11-4-19)37(32,33)30(14-20-5-8-22(28)9-6-20)15-21-7-12-25(34-2)26(13-21)35-17-27-29-23(16-31)18-36-27/h3-13,18,31H,14-17H2,1-2H3
InChIKeyKTHGZXQACIHJLJ-UHFFFAOYSA-N
MW542.65 g/mol
LogP5.06
Rot. Bonds11

About N-[(4-fluorophenyl)methyl]-N-[[3-[[4-(hydroxymethyl)-1,3-thiazol-2-yl]methoxy]-4-methoxyphenyl]methyl]-4-methylbenzenesulfonamide

N-[(4-fluorophenyl)methyl]-N-[[3-[[4-(hydroxymethyl)-1,3-thiazol-2-yl]methoxy]-4-methoxyphenyl]methyl]-4-methylbenzenesulfonamide (PubChem CID 42836819) has the molecular formula C27H27FN2O5S2 and a molecular weight of 542.65 g/mol. Its IUPAC name is N-[(4-fluorophenyl)methyl]-N-[[3-[[4-(hydroxymethyl)-1,3-thiazol-2-yl]methoxy]-4-methoxyphenyl]methyl]-4-methylbenzenesulfonamide.

Molecular Properties

Compound NameN-[(4-fluorophenyl)methyl]-N-[[3-[[4-(hydroxymethyl)-1,3-thiazol-2-yl]methoxy]-4-methoxyphenyl]methyl]-4-methylbenzenesulfonamide
PubChem CID42836819
Molecular FormulaC27H27FN2O5S2
Molecular Weight542.65 g/mol
Exact Mass542.13
IUPAC NameN-[(4-fluorophenyl)methyl]-N-[[3-[[4-(hydroxymethyl)-1,3-thiazol-2-yl]methoxy]-4-methoxyphenyl]methyl]-4-methylbenzenesulfonamide
SMILESCOc1ccc(CN(Cc2ccc(F)cc2)S(=O)(=O)c2ccc(C)cc2)cc1OCc1nc(CO)cs1
InChIInChI=1S/C27H27FN2O5S2/c1-19-3-10-24(11-4-19)37(32,33)30(14-20-5-8-22(28)9-6-20)15-21-7-12-25(34-2)26(13-21)35-17-27-29-23(16-31)18-36-27/h3-13,18,31H,14-17H2,1-2H3
InChIKeyKTHGZXQACIHJLJ-UHFFFAOYSA-N
XLogP5.06
TPSA88.96 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds11
Heavy Atoms37
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500542.65
LogP ≤ 55.06
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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Related Compounds

N-[(4-fluorophenyl)methyl]-N-[[3-[[4-(hydroxymethyl)-1,3-thiazol-2-yl]methoxy]-4-methoxyphenyl]methyl]acetamide
CID 42836734
N-[(4-fluorophenyl)methyl]-N-[[3-[[4-(hydroxymethyl)-1,3-thiazol-2-yl]methoxy]-4-methoxyphenyl]methyl]-3-methylbutanamide
CID 46006438
N-[[3-[[4-(hydroxymethyl)-1,3-thiazol-2-yl]methoxy]-4-methoxyphenyl]methyl]-N-(2-morpholin-4-ylethyl)benzenesulfonamide
CID 42836806
4-chloro-N-[[3-[[4-(hydroxymethyl)-1,3-thiazol-2-yl]methoxy]-4-methoxyphenyl]methyl]-N-propan-2-ylbenzamide
CID 46006413
2-fluoro-N-[[3-[[4-(hydroxymethyl)-1,3-thiazol-2-yl]methoxy]-4-methoxyphenyl]methyl]-N-(2-methoxyethyl)benzamide
CID 46006377
4-chloro-N-[(3-fluoro-4-methoxyphenyl)methyl]-N-[(4-fluorophenyl)methyl]benzenesulfonamide
CID 18207405
N-(furan-2-ylmethyl)-N-[[3-[[4-(hydroxymethyl)-1,3-thiazol-2-yl]methoxy]-4-methoxyphenyl]methyl]-2-methylpropanamide
CID 46006387
[2-[[5-[(butan-2-ylamino)methyl]-2-methoxyphenoxy]methyl]-1,3-thiazol-4-yl]methanol
CID 42836664
2-[(4-fluorophenyl)methyl-(4-methylphenyl)sulfonylamino]-N-(2-methoxy-5-methylphenyl)acetamide
CID 4255094
N-[(4-ethoxy-3-methoxyphenyl)methyl]-N-ethyl-4-methylbenzenesulfonamide
CID 30173555
N-[(3,4-dimethoxyphenyl)methyl]-2-(4-fluoro-N-(4-methylphenyl)sulfonylanilino)-N-methylacetamide
CID 99956197
N-[(2R)-butan-2-yl]-N-[[2-[(2,6-dimethoxyphenoxy)methyl]-1,3-thiazol-4-yl]methyl]-4-methylbenzenesulfonamide
CID 93166049

Frequently Asked Questions

What is the IUPAC name of N-[(4-fluorophenyl)methyl]-N-[[3-[[4-(hydroxymethyl)-1,3-thiazol-2-yl]methoxy]-4-methoxyphenyl]methyl]-4-methylbenzenesulfonamide?
The IUPAC name of N-[(4-fluorophenyl)methyl]-N-[[3-[[4-(hydroxymethyl)-1,3-thiazol-2-yl]methoxy]-4-methoxyphenyl]methyl]-4-methylbenzenesulfonamide (CID 42836819) is N-[(4-fluorophenyl)methyl]-N-[[3-[[4-(hydroxymethyl)-1,3-thiazol-2-yl]methoxy]-4-methoxyphenyl]methyl]-4-methylbenzenesulfonamide.
What is the SMILES notation for N-[(4-fluorophenyl)methyl]-N-[[3-[[4-(hydroxymethyl)-1,3-thiazol-2-yl]methoxy]-4-methoxyphenyl]methyl]-4-methylbenzenesulfonamide?
The canonical SMILES for N-[(4-fluorophenyl)methyl]-N-[[3-[[4-(hydroxymethyl)-1,3-thiazol-2-yl]methoxy]-4-methoxyphenyl]methyl]-4-methylbenzenesulfonamide is COc1ccc(CN(Cc2ccc(F)cc2)S(=O)(=O)c2ccc(C)cc2)cc1OCc1nc(CO)cs1.
What is the InChIKey of N-[(4-fluorophenyl)methyl]-N-[[3-[[4-(hydroxymethyl)-1,3-thiazol-2-yl]methoxy]-4-methoxyphenyl]methyl]-4-methylbenzenesulfonamide?
The InChIKey is KTHGZXQACIHJLJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H27FN2O5S2/c1-19-3-10-24(11-4-19)37(32,33)30(14-20-5-8-22(28)9-6-20)15-21-7-12-25(34-2)26(13-21)35-17-27-29-23(16-31)18-36-27/h3-13,18,31H,14-17H2,1-2H3.
What are the key properties of N-[(4-fluorophenyl)methyl]-N-[[3-[[4-(hydroxymethyl)-1,3-thiazol-2-yl]methoxy]-4-methoxyphenyl]methyl]-4-methylbenzenesulfonamide?
N-[(4-fluorophenyl)methyl]-N-[[3-[[4-(hydroxymethyl)-1,3-thiazol-2-yl]methoxy]-4-methoxyphenyl]methyl]-4-methylbenzenesulfonamide has a molecular weight of 542.65 g/mol, XLogP of 5.06, 11 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(4-fluorophenyl)methyl]-N-[[3-[[4-(hydroxymethyl)-1,3-thiazol-2-yl]methoxy]-4-methoxyphenyl]methyl]-4-methylbenzenesulfonamide is sourced from PubChem (CID 42836819), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).