N-[(2-ethoxyphenyl)methyl]-2-oxo-3-propyl-1,3-benzothiazole-6-sulfonamide

C19H22N2O4S2 — CID 100736858

IUPACN-[(2-ethoxyphenyl)methyl]-2-oxo-3-propyl-1,3-benzothiazole-6-sulfonamide
SMILESCCCn1c(=O)sc2cc(S(=O)(=O)NCc3ccccc3OCC)ccc21
InChIInChI=1S/C19H22N2O4S2/c1-3-11-21-16-10-9-15(12-18(16)26-19(21)22)27(23,24)20-13-14-7-5-6-8-17(14)25-4-2/h5-10,12,20H,3-4,11,13H2,1-2H3
InChIKeyBMYBKPZYFHZAKY-UHFFFAOYSA-N
MW406.53 g/mol
LogP3.35
Rot. Bonds8

About N-[(2-ethoxyphenyl)methyl]-2-oxo-3-propyl-1,3-benzothiazole-6-sulfonamide

N-[(2-ethoxyphenyl)methyl]-2-oxo-3-propyl-1,3-benzothiazole-6-sulfonamide (PubChem CID 100736858) has the molecular formula C19H22N2O4S2 and a molecular weight of 406.53 g/mol. Its IUPAC name is N-[(2-ethoxyphenyl)methyl]-2-oxo-3-propyl-1,3-benzothiazole-6-sulfonamide.

Molecular Properties

Compound NameN-[(2-ethoxyphenyl)methyl]-2-oxo-3-propyl-1,3-benzothiazole-6-sulfonamide
PubChem CID100736858
Molecular FormulaC19H22N2O4S2
Molecular Weight406.53 g/mol
Exact Mass406.10
IUPAC NameN-[(2-ethoxyphenyl)methyl]-2-oxo-3-propyl-1,3-benzothiazole-6-sulfonamide
SMILESCCCn1c(=O)sc2cc(S(=O)(=O)NCc3ccccc3OCC)ccc21
InChIInChI=1S/C19H22N2O4S2/c1-3-11-21-16-10-9-15(12-18(16)26-19(21)22)27(23,24)20-13-14-7-5-6-8-17(14)25-4-2/h5-10,12,20H,3-4,11,13H2,1-2H3
InChIKeyBMYBKPZYFHZAKY-UHFFFAOYSA-N
XLogP3.35
TPSA77.40 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500406.53
LogP ≤ 53.35
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Related Compounds

N-[(2-ethoxyphenyl)methyl]-3-methyl-2-oxo-1,3-benzothiazole-6-sulfonamide
CID 100719493
2-oxo-3-propyl-N-[(2,3,4-trimethoxyphenyl)methyl]-1,3-benzothiazole-6-sulfonamide
CID 100737775
N-[(4-methylphenyl)methyl]-2-oxo-3-propyl-1,3-benzothiazole-6-sulfonamide
CID 53075124
2-oxo-N-(3-phenylpropyl)-3-propyl-1,3-benzothiazole-6-sulfonamide
CID 100736520
2-oxo-N-(2-propan-2-yloxyphenyl)-3-propyl-1,3-benzothiazole-6-sulfonamide
CID 100738641
N-[3-(dimethylamino)propyl]-2-oxo-3-propyl-1,3-benzothiazole-6-sulfonamide
CID 100736577
3-benzyl-N-[(3-ethoxy-4-methoxyphenyl)methyl]-2-oxo-1,3-benzothiazole-6-sulfonamide
CID 100743704
2-oxo-N-(2-propan-2-ylphenyl)-3-propyl-1,3-benzothiazole-6-sulfonamide
CID 100735989
N-(2-ethyl-6-methylphenyl)-2-oxo-3-propyl-1,3-benzothiazole-6-sulfonamide
CID 100736009
3-benzyl-2-oxo-N-[3-(2-propoxyphenyl)propyl]-1,3-benzothiazole-6-sulfonamide
CID 100743071
N-[1-(2-methylphenyl)ethyl]-2-oxo-3-propyl-1,3-benzothiazole-6-sulfonamide
CID 133207661
2-oxo-N-(3-propan-2-yloxypropyl)-3-propyl-1,3-benzothiazole-6-sulfonamide
CID 100736148

Frequently Asked Questions

What is the IUPAC name of N-[(2-ethoxyphenyl)methyl]-2-oxo-3-propyl-1,3-benzothiazole-6-sulfonamide?
The IUPAC name of N-[(2-ethoxyphenyl)methyl]-2-oxo-3-propyl-1,3-benzothiazole-6-sulfonamide (CID 100736858) is N-[(2-ethoxyphenyl)methyl]-2-oxo-3-propyl-1,3-benzothiazole-6-sulfonamide.
What is the SMILES notation for N-[(2-ethoxyphenyl)methyl]-2-oxo-3-propyl-1,3-benzothiazole-6-sulfonamide?
The canonical SMILES for N-[(2-ethoxyphenyl)methyl]-2-oxo-3-propyl-1,3-benzothiazole-6-sulfonamide is CCCn1c(=O)sc2cc(S(=O)(=O)NCc3ccccc3OCC)ccc21.
What is the InChIKey of N-[(2-ethoxyphenyl)methyl]-2-oxo-3-propyl-1,3-benzothiazole-6-sulfonamide?
The InChIKey is BMYBKPZYFHZAKY-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H22N2O4S2/c1-3-11-21-16-10-9-15(12-18(16)26-19(21)22)27(23,24)20-13-14-7-5-6-8-17(14)25-4-2/h5-10,12,20H,3-4,11,13H2,1-2H3.
What are the key properties of N-[(2-ethoxyphenyl)methyl]-2-oxo-3-propyl-1,3-benzothiazole-6-sulfonamide?
N-[(2-ethoxyphenyl)methyl]-2-oxo-3-propyl-1,3-benzothiazole-6-sulfonamide has a molecular weight of 406.53 g/mol, XLogP of 3.35, 8 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(2-ethoxyphenyl)methyl]-2-oxo-3-propyl-1,3-benzothiazole-6-sulfonamide is sourced from PubChem (CID 100736858), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).