N-[4-[2-(5-bromo-2-methoxyphenyl)-5-methyl-1,3-thiazol-4-yl]phenyl]methanesulfonamide

C18H17BrN2O3S2 — CID 39750069

IUPACN-[4-[2-(5-bromo-2-methoxyphenyl)-5-methyl-1,3-thiazol-4-yl]phenyl]methanesulfonamide
SMILESCOc1ccc(Br)cc1-c1nc(-c2ccc(NS(C)(=O)=O)cc2)c(C)s1
InChIInChI=1S/C18H17BrN2O3S2/c1-11-17(12-4-7-14(8-5-12)21-26(3,22)23)20-18(25-11)15-10-13(19)6-9-16(15)24-2/h4-10,21H,1-3H3
InChIKeyCDNZKOVGMCSVEA-UHFFFAOYSA-N
MW453.38 g/mol
LogP4.93
Rot. Bonds5

About N-[4-[2-(5-bromo-2-methoxyphenyl)-5-methyl-1,3-thiazol-4-yl]phenyl]methanesulfonamide

N-[4-[2-(5-bromo-2-methoxyphenyl)-5-methyl-1,3-thiazol-4-yl]phenyl]methanesulfonamide (PubChem CID 39750069) has the molecular formula C18H17BrN2O3S2 and a molecular weight of 453.38 g/mol. Its IUPAC name is N-[4-[2-(5-bromo-2-methoxyphenyl)-5-methyl-1,3-thiazol-4-yl]phenyl]methanesulfonamide.

Molecular Properties

Compound NameN-[4-[2-(5-bromo-2-methoxyphenyl)-5-methyl-1,3-thiazol-4-yl]phenyl]methanesulfonamide
PubChem CID39750069
Molecular FormulaC18H17BrN2O3S2
Molecular Weight453.38 g/mol
Exact Mass451.99
IUPAC NameN-[4-[2-(5-bromo-2-methoxyphenyl)-5-methyl-1,3-thiazol-4-yl]phenyl]methanesulfonamide
SMILESCOc1ccc(Br)cc1-c1nc(-c2ccc(NS(C)(=O)=O)cc2)c(C)s1
InChIInChI=1S/C18H17BrN2O3S2/c1-11-17(12-4-7-14(8-5-12)21-26(3,22)23)20-18(25-11)15-10-13(19)6-9-16(15)24-2/h4-10,21H,1-3H3
InChIKeyCDNZKOVGMCSVEA-UHFFFAOYSA-N
XLogP4.93
TPSA68.29 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500453.38
LogP ≤ 54.93
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of N-[4-[2-(5-bromo-2-methoxyphenyl)-5-methyl-1,3-thiazol-4-yl]phenyl]methanesulfonamide?
The IUPAC name of N-[4-[2-(5-bromo-2-methoxyphenyl)-5-methyl-1,3-thiazol-4-yl]phenyl]methanesulfonamide (CID 39750069) is N-[4-[2-(5-bromo-2-methoxyphenyl)-5-methyl-1,3-thiazol-4-yl]phenyl]methanesulfonamide.
What is the SMILES notation for N-[4-[2-(5-bromo-2-methoxyphenyl)-5-methyl-1,3-thiazol-4-yl]phenyl]methanesulfonamide?
The canonical SMILES for N-[4-[2-(5-bromo-2-methoxyphenyl)-5-methyl-1,3-thiazol-4-yl]phenyl]methanesulfonamide is COc1ccc(Br)cc1-c1nc(-c2ccc(NS(C)(=O)=O)cc2)c(C)s1.
What is the InChIKey of N-[4-[2-(5-bromo-2-methoxyphenyl)-5-methyl-1,3-thiazol-4-yl]phenyl]methanesulfonamide?
The InChIKey is CDNZKOVGMCSVEA-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H17BrN2O3S2/c1-11-17(12-4-7-14(8-5-12)21-26(3,22)23)20-18(25-11)15-10-13(19)6-9-16(15)24-2/h4-10,21H,1-3H3.
What are the key properties of N-[4-[2-(5-bromo-2-methoxyphenyl)-5-methyl-1,3-thiazol-4-yl]phenyl]methanesulfonamide?
N-[4-[2-(5-bromo-2-methoxyphenyl)-5-methyl-1,3-thiazol-4-yl]phenyl]methanesulfonamide has a molecular weight of 453.38 g/mol, XLogP of 4.93, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[4-[2-(5-bromo-2-methoxyphenyl)-5-methyl-1,3-thiazol-4-yl]phenyl]methanesulfonamide is sourced from PubChem (CID 39750069), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).