5-bromo-2-ethoxy-N-[(4-methyl-2-pyridin-3-yl-1,3-thiazol-5-yl)methyl]benzenesulfonamide

C18H18BrN3O3S2 — CID 121122443

IUPAC5-bromo-2-ethoxy-N-[(4-methyl-2-pyridin-3-yl-1,3-thiazol-5-yl)methyl]benzenesulfonamide
SMILESCCOc1ccc(Br)cc1S(=O)(=O)NCc1sc(-c2cccnc2)nc1C
InChIInChI=1S/C18H18BrN3O3S2/c1-3-25-15-7-6-14(19)9-17(15)27(23,24)21-11-16-12(2)22-18(26-16)13-5-4-8-20-10-13/h4-10,21H,3,11H2,1-2H3
InChIKeyAEUIKAXRGSOIND-UHFFFAOYSA-N
MW468.40 g/mol
LogP4.15
Rot. Bonds7

About 5-bromo-2-ethoxy-N-[(4-methyl-2-pyridin-3-yl-1,3-thiazol-5-yl)methyl]benzenesulfonamide

5-bromo-2-ethoxy-N-[(4-methyl-2-pyridin-3-yl-1,3-thiazol-5-yl)methyl]benzenesulfonamide (PubChem CID 121122443) has the molecular formula C18H18BrN3O3S2 and a molecular weight of 468.40 g/mol. Its IUPAC name is 5-bromo-2-ethoxy-N-[(4-methyl-2-pyridin-3-yl-1,3-thiazol-5-yl)methyl]benzenesulfonamide.

Molecular Properties

Compound Name5-bromo-2-ethoxy-N-[(4-methyl-2-pyridin-3-yl-1,3-thiazol-5-yl)methyl]benzenesulfonamide
PubChem CID121122443
Molecular FormulaC18H18BrN3O3S2
Molecular Weight468.40 g/mol
Exact Mass467.00
IUPAC Name5-bromo-2-ethoxy-N-[(4-methyl-2-pyridin-3-yl-1,3-thiazol-5-yl)methyl]benzenesulfonamide
SMILESCCOc1ccc(Br)cc1S(=O)(=O)NCc1sc(-c2cccnc2)nc1C
InChIInChI=1S/C18H18BrN3O3S2/c1-3-25-15-7-6-14(19)9-17(15)27(23,24)21-11-16-12(2)22-18(26-16)13-5-4-8-20-10-13/h4-10,21H,3,11H2,1-2H3
InChIKeyAEUIKAXRGSOIND-UHFFFAOYSA-N
XLogP4.15
TPSA81.18 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500468.40
LogP ≤ 54.15
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 5-bromo-2-ethoxy-N-[(4-methyl-2-pyridin-3-yl-1,3-thiazol-5-yl)methyl]benzenesulfonamide?
The IUPAC name of 5-bromo-2-ethoxy-N-[(4-methyl-2-pyridin-3-yl-1,3-thiazol-5-yl)methyl]benzenesulfonamide (CID 121122443) is 5-bromo-2-ethoxy-N-[(4-methyl-2-pyridin-3-yl-1,3-thiazol-5-yl)methyl]benzenesulfonamide.
What is the SMILES notation for 5-bromo-2-ethoxy-N-[(4-methyl-2-pyridin-3-yl-1,3-thiazol-5-yl)methyl]benzenesulfonamide?
The canonical SMILES for 5-bromo-2-ethoxy-N-[(4-methyl-2-pyridin-3-yl-1,3-thiazol-5-yl)methyl]benzenesulfonamide is CCOc1ccc(Br)cc1S(=O)(=O)NCc1sc(-c2cccnc2)nc1C.
What is the InChIKey of 5-bromo-2-ethoxy-N-[(4-methyl-2-pyridin-3-yl-1,3-thiazol-5-yl)methyl]benzenesulfonamide?
The InChIKey is AEUIKAXRGSOIND-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H18BrN3O3S2/c1-3-25-15-7-6-14(19)9-17(15)27(23,24)21-11-16-12(2)22-18(26-16)13-5-4-8-20-10-13/h4-10,21H,3,11H2,1-2H3.
What are the key properties of 5-bromo-2-ethoxy-N-[(4-methyl-2-pyridin-3-yl-1,3-thiazol-5-yl)methyl]benzenesulfonamide?
5-bromo-2-ethoxy-N-[(4-methyl-2-pyridin-3-yl-1,3-thiazol-5-yl)methyl]benzenesulfonamide has a molecular weight of 468.40 g/mol, XLogP of 4.15, 7 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 5-bromo-2-ethoxy-N-[(4-methyl-2-pyridin-3-yl-1,3-thiazol-5-yl)methyl]benzenesulfonamide is sourced from PubChem (CID 121122443), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).