3-benzyl-N-[(3-ethoxy-4-methoxyphenyl)methyl]-2-oxo-1,3-benzothiazole-6-sulfonamide

C24H24N2O5S2 — CID 100743704

IUPAC3-benzyl-N-[(3-ethoxy-4-methoxyphenyl)methyl]-2-oxo-1,3-benzothiazole-6-sulfonamide
SMILESCCOc1cc(CNS(=O)(=O)c2ccc3c(c2)sc(=O)n3Cc2ccccc2)ccc1OC
InChIInChI=1S/C24H24N2O5S2/c1-3-31-22-13-18(9-12-21(22)30-2)15-25-33(28,29)19-10-11-20-23(14-19)32-24(27)26(20)16-17-7-5-4-6-8-17/h4-14,25H,3,15-16H2,1-2H3
InChIKeyKBCGCDSNGVABLG-UHFFFAOYSA-N
MW484.60 g/mol
LogP4.00
Rot. Bonds9

About 3-benzyl-N-[(3-ethoxy-4-methoxyphenyl)methyl]-2-oxo-1,3-benzothiazole-6-sulfonamide

3-benzyl-N-[(3-ethoxy-4-methoxyphenyl)methyl]-2-oxo-1,3-benzothiazole-6-sulfonamide (PubChem CID 100743704) has the molecular formula C24H24N2O5S2 and a molecular weight of 484.60 g/mol. Its IUPAC name is 3-benzyl-N-[(3-ethoxy-4-methoxyphenyl)methyl]-2-oxo-1,3-benzothiazole-6-sulfonamide.

Molecular Properties

Compound Name3-benzyl-N-[(3-ethoxy-4-methoxyphenyl)methyl]-2-oxo-1,3-benzothiazole-6-sulfonamide
PubChem CID100743704
Molecular FormulaC24H24N2O5S2
Molecular Weight484.60 g/mol
Exact Mass484.11
IUPAC Name3-benzyl-N-[(3-ethoxy-4-methoxyphenyl)methyl]-2-oxo-1,3-benzothiazole-6-sulfonamide
SMILESCCOc1cc(CNS(=O)(=O)c2ccc3c(c2)sc(=O)n3Cc2ccccc2)ccc1OC
InChIInChI=1S/C24H24N2O5S2/c1-3-31-22-13-18(9-12-21(22)30-2)15-25-33(28,29)19-10-11-20-23(14-19)32-24(27)26(20)16-17-7-5-4-6-8-17/h4-14,25H,3,15-16H2,1-2H3
InChIKeyKBCGCDSNGVABLG-UHFFFAOYSA-N
XLogP4.00
TPSA86.63 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds9
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500484.60
LogP ≤ 54.00
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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Related Compounds

3-benzyl-2-oxo-N-[[3-(trifluoromethyl)phenyl]methyl]-1,3-benzothiazole-6-sulfonamide
CID 100744176
3-benzyl-2-oxo-N-(pyridin-2-ylmethyl)-1,3-benzothiazole-6-sulfonamide
CID 100740545
N-[(2-ethoxyphenyl)methyl]-2-oxo-3-propyl-1,3-benzothiazole-6-sulfonamide
CID 100736858
3-benzyl-N-(4-methoxyphenyl)-2-oxo-1,3-benzothiazole-6-sulfonamide
CID 100739899
3-benzyl-2-oxo-N-[3-(2-propoxyphenyl)propyl]-1,3-benzothiazole-6-sulfonamide
CID 100743071
3-[(4-chlorophenyl)methyl]-N-[1-(3,4-dimethoxyphenyl)propyl]-2-oxo-1,3-benzothiazole-6-sulfonamide
CID 133190014
N-[(2-ethoxyphenyl)methyl]-3-methyl-2-oxo-1,3-benzothiazole-6-sulfonamide
CID 100719493
3-benzyl-2-oxo-N-(1-phenylpropyl)-1,3-benzothiazole-6-sulfonamide
CID 133207689
3-[(4-chlorophenyl)methyl]-N-(2-methoxyethyl)-2-oxo-1,3-benzothiazole-6-sulfonamide
CID 100750422
3-benzyl-2-oxo-N-[(1R)-1-phenylethyl]-1,3-benzothiazole-6-sulfonamide
CID 100739614
2-oxo-3-propyl-N-[(2,3,4-trimethoxyphenyl)methyl]-1,3-benzothiazole-6-sulfonamide
CID 100737775
3-benzyl-N-[3-(4-methylpiperidin-1-yl)propyl]-2-oxo-1,3-benzothiazole-6-sulfonamide
CID 100741895

Frequently Asked Questions

What is the IUPAC name of 3-benzyl-N-[(3-ethoxy-4-methoxyphenyl)methyl]-2-oxo-1,3-benzothiazole-6-sulfonamide?
The IUPAC name of 3-benzyl-N-[(3-ethoxy-4-methoxyphenyl)methyl]-2-oxo-1,3-benzothiazole-6-sulfonamide (CID 100743704) is 3-benzyl-N-[(3-ethoxy-4-methoxyphenyl)methyl]-2-oxo-1,3-benzothiazole-6-sulfonamide.
What is the SMILES notation for 3-benzyl-N-[(3-ethoxy-4-methoxyphenyl)methyl]-2-oxo-1,3-benzothiazole-6-sulfonamide?
The canonical SMILES for 3-benzyl-N-[(3-ethoxy-4-methoxyphenyl)methyl]-2-oxo-1,3-benzothiazole-6-sulfonamide is CCOc1cc(CNS(=O)(=O)c2ccc3c(c2)sc(=O)n3Cc2ccccc2)ccc1OC.
What is the InChIKey of 3-benzyl-N-[(3-ethoxy-4-methoxyphenyl)methyl]-2-oxo-1,3-benzothiazole-6-sulfonamide?
The InChIKey is KBCGCDSNGVABLG-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H24N2O5S2/c1-3-31-22-13-18(9-12-21(22)30-2)15-25-33(28,29)19-10-11-20-23(14-19)32-24(27)26(20)16-17-7-5-4-6-8-17/h4-14,25H,3,15-16H2,1-2H3.
What are the key properties of 3-benzyl-N-[(3-ethoxy-4-methoxyphenyl)methyl]-2-oxo-1,3-benzothiazole-6-sulfonamide?
3-benzyl-N-[(3-ethoxy-4-methoxyphenyl)methyl]-2-oxo-1,3-benzothiazole-6-sulfonamide has a molecular weight of 484.60 g/mol, XLogP of 4.00, 9 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 3-benzyl-N-[(3-ethoxy-4-methoxyphenyl)methyl]-2-oxo-1,3-benzothiazole-6-sulfonamide is sourced from PubChem (CID 100743704), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).