2-(4-bromophenyl)-N-(2-methoxyethyl)-N-(pyridin-3-ylmethyl)-1,3-thiazole-4-sulfonamide

C18H18BrN3O3S2 — CID 56513116

IUPAC2-(4-bromophenyl)-N-(2-methoxyethyl)-N-(pyridin-3-ylmethyl)-1,3-thiazole-4-sulfonamide
SMILESCOCCN(Cc1cccnc1)S(=O)(=O)c1csc(-c2ccc(Br)cc2)n1
InChIInChI=1S/C18H18BrN3O3S2/c1-25-10-9-22(12-14-3-2-8-20-11-14)27(23,24)17-13-26-18(21-17)15-4-6-16(19)7-5-15/h2-8,11,13H,9-10,12H2,1H3
InChIKeyIDJXQOQURNIWNL-UHFFFAOYSA-N
MW468.40 g/mol
LogP3.80
Rot. Bonds8

About 2-(4-bromophenyl)-N-(2-methoxyethyl)-N-(pyridin-3-ylmethyl)-1,3-thiazole-4-sulfonamide

2-(4-bromophenyl)-N-(2-methoxyethyl)-N-(pyridin-3-ylmethyl)-1,3-thiazole-4-sulfonamide (PubChem CID 56513116) has the molecular formula C18H18BrN3O3S2 and a molecular weight of 468.40 g/mol. Its IUPAC name is 2-(4-bromophenyl)-N-(2-methoxyethyl)-N-(pyridin-3-ylmethyl)-1,3-thiazole-4-sulfonamide.

Molecular Properties

Compound Name2-(4-bromophenyl)-N-(2-methoxyethyl)-N-(pyridin-3-ylmethyl)-1,3-thiazole-4-sulfonamide
PubChem CID56513116
Molecular FormulaC18H18BrN3O3S2
Molecular Weight468.40 g/mol
Exact Mass467.00
IUPAC Name2-(4-bromophenyl)-N-(2-methoxyethyl)-N-(pyridin-3-ylmethyl)-1,3-thiazole-4-sulfonamide
SMILESCOCCN(Cc1cccnc1)S(=O)(=O)c1csc(-c2ccc(Br)cc2)n1
InChIInChI=1S/C18H18BrN3O3S2/c1-25-10-9-22(12-14-3-2-8-20-11-14)27(23,24)17-13-26-18(21-17)15-4-6-16(19)7-5-15/h2-8,11,13H,9-10,12H2,1H3
InChIKeyIDJXQOQURNIWNL-UHFFFAOYSA-N
XLogP3.80
TPSA72.39 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500468.40
LogP ≤ 53.80
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 2-(4-bromophenyl)-N-(2-methoxyethyl)-N-(pyridin-3-ylmethyl)-1,3-thiazole-4-sulfonamide?
The IUPAC name of 2-(4-bromophenyl)-N-(2-methoxyethyl)-N-(pyridin-3-ylmethyl)-1,3-thiazole-4-sulfonamide (CID 56513116) is 2-(4-bromophenyl)-N-(2-methoxyethyl)-N-(pyridin-3-ylmethyl)-1,3-thiazole-4-sulfonamide.
What is the SMILES notation for 2-(4-bromophenyl)-N-(2-methoxyethyl)-N-(pyridin-3-ylmethyl)-1,3-thiazole-4-sulfonamide?
The canonical SMILES for 2-(4-bromophenyl)-N-(2-methoxyethyl)-N-(pyridin-3-ylmethyl)-1,3-thiazole-4-sulfonamide is COCCN(Cc1cccnc1)S(=O)(=O)c1csc(-c2ccc(Br)cc2)n1.
What is the InChIKey of 2-(4-bromophenyl)-N-(2-methoxyethyl)-N-(pyridin-3-ylmethyl)-1,3-thiazole-4-sulfonamide?
The InChIKey is IDJXQOQURNIWNL-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H18BrN3O3S2/c1-25-10-9-22(12-14-3-2-8-20-11-14)27(23,24)17-13-26-18(21-17)15-4-6-16(19)7-5-15/h2-8,11,13H,9-10,12H2,1H3.
What are the key properties of 2-(4-bromophenyl)-N-(2-methoxyethyl)-N-(pyridin-3-ylmethyl)-1,3-thiazole-4-sulfonamide?
2-(4-bromophenyl)-N-(2-methoxyethyl)-N-(pyridin-3-ylmethyl)-1,3-thiazole-4-sulfonamide has a molecular weight of 468.40 g/mol, XLogP of 3.80, 8 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(4-bromophenyl)-N-(2-methoxyethyl)-N-(pyridin-3-ylmethyl)-1,3-thiazole-4-sulfonamide is sourced from PubChem (CID 56513116), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).