N-(1,3-benzothiazol-2-yl)-2-[4-[(4-ethoxyphenyl)sulfonyl-methylamino]phenoxy]acetamide

C24H23N3O5S2 — CID 2336146

IUPACN-(1,3-benzothiazol-2-yl)-2-[4-[(4-ethoxyphenyl)sulfonyl-methylamino]phenoxy]acetamide
SMILESCCOc1ccc(S(=O)(=O)N(C)c2ccc(OCC(=O)Nc3nc4ccccc4s3)cc2)cc1
InChIInChI=1S/C24H23N3O5S2/c1-3-31-18-12-14-20(15-13-18)34(29,30)27(2)17-8-10-19(11-9-17)32-16-23(28)26-24-25-21-6-4-5-7-22(21)33-24/h4-15H,3,16H2,1-2H3,(H,25,26,28)
InChIKeyYYLPSIBJIXEAQE-UHFFFAOYSA-N
MW497.60 g/mol
LogP4.54
Rot. Bonds9

About N-(1,3-benzothiazol-2-yl)-2-[4-[(4-ethoxyphenyl)sulfonyl-methylamino]phenoxy]acetamide

N-(1,3-benzothiazol-2-yl)-2-[4-[(4-ethoxyphenyl)sulfonyl-methylamino]phenoxy]acetamide (PubChem CID 2336146) has the molecular formula C24H23N3O5S2 and a molecular weight of 497.60 g/mol. Its IUPAC name is N-(1,3-benzothiazol-2-yl)-2-[4-[(4-ethoxyphenyl)sulfonyl-methylamino]phenoxy]acetamide.

Molecular Properties

Compound NameN-(1,3-benzothiazol-2-yl)-2-[4-[(4-ethoxyphenyl)sulfonyl-methylamino]phenoxy]acetamide
PubChem CID2336146
Molecular FormulaC24H23N3O5S2
Molecular Weight497.60 g/mol
Exact Mass497.11
IUPAC NameN-(1,3-benzothiazol-2-yl)-2-[4-[(4-ethoxyphenyl)sulfonyl-methylamino]phenoxy]acetamide
SMILESCCOc1ccc(S(=O)(=O)N(C)c2ccc(OCC(=O)Nc3nc4ccccc4s3)cc2)cc1
InChIInChI=1S/C24H23N3O5S2/c1-3-31-18-12-14-20(15-13-18)34(29,30)27(2)17-8-10-19(11-9-17)32-16-23(28)26-24-25-21-6-4-5-7-22(21)33-24/h4-15H,3,16H2,1-2H3,(H,25,26,28)
InChIKeyYYLPSIBJIXEAQE-UHFFFAOYSA-N
XLogP4.54
TPSA97.83 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds9
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500497.60
LogP ≤ 54.54
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of N-(1,3-benzothiazol-2-yl)-2-[4-[(4-ethoxyphenyl)sulfonyl-methylamino]phenoxy]acetamide?
The IUPAC name of N-(1,3-benzothiazol-2-yl)-2-[4-[(4-ethoxyphenyl)sulfonyl-methylamino]phenoxy]acetamide (CID 2336146) is N-(1,3-benzothiazol-2-yl)-2-[4-[(4-ethoxyphenyl)sulfonyl-methylamino]phenoxy]acetamide.
What is the SMILES notation for N-(1,3-benzothiazol-2-yl)-2-[4-[(4-ethoxyphenyl)sulfonyl-methylamino]phenoxy]acetamide?
The canonical SMILES for N-(1,3-benzothiazol-2-yl)-2-[4-[(4-ethoxyphenyl)sulfonyl-methylamino]phenoxy]acetamide is CCOc1ccc(S(=O)(=O)N(C)c2ccc(OCC(=O)Nc3nc4ccccc4s3)cc2)cc1.
What is the InChIKey of N-(1,3-benzothiazol-2-yl)-2-[4-[(4-ethoxyphenyl)sulfonyl-methylamino]phenoxy]acetamide?
The InChIKey is YYLPSIBJIXEAQE-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H23N3O5S2/c1-3-31-18-12-14-20(15-13-18)34(29,30)27(2)17-8-10-19(11-9-17)32-16-23(28)26-24-25-21-6-4-5-7-22(21)33-24/h4-15H,3,16H2,1-2H3,(H,25,26,28).
What are the key properties of N-(1,3-benzothiazol-2-yl)-2-[4-[(4-ethoxyphenyl)sulfonyl-methylamino]phenoxy]acetamide?
N-(1,3-benzothiazol-2-yl)-2-[4-[(4-ethoxyphenyl)sulfonyl-methylamino]phenoxy]acetamide has a molecular weight of 497.60 g/mol, XLogP of 4.54, 9 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for N-(1,3-benzothiazol-2-yl)-2-[4-[(4-ethoxyphenyl)sulfonyl-methylamino]phenoxy]acetamide is sourced from PubChem (CID 2336146), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).