N-(4-ethoxyphenyl)-2-oxo-3-(2-oxo-2-pyrrolidin-1-ylethyl)-1,3-benzothiazole-6-sulfonamide

C21H23N3O5S2 — CID 53080417

IUPACN-(4-ethoxyphenyl)-2-oxo-3-(2-oxo-2-pyrrolidin-1-ylethyl)-1,3-benzothiazole-6-sulfonamide
SMILESCCOc1ccc(NS(=O)(=O)c2ccc3c(c2)sc(=O)n3CC(=O)N2CCCC2)cc1
InChIInChI=1S/C21H23N3O5S2/c1-2-29-16-7-5-15(6-8-16)22-31(27,28)17-9-10-18-19(13-17)30-21(26)24(18)14-20(25)23-11-3-4-12-23/h5-10,13,22H,2-4,11-12,14H2,1H3
InChIKeyRNDBNAFGWGQHPJ-UHFFFAOYSA-N
MW461.57 g/mol
LogP2.88
Rot. Bonds7

About N-(4-ethoxyphenyl)-2-oxo-3-(2-oxo-2-pyrrolidin-1-ylethyl)-1,3-benzothiazole-6-sulfonamide

N-(4-ethoxyphenyl)-2-oxo-3-(2-oxo-2-pyrrolidin-1-ylethyl)-1,3-benzothiazole-6-sulfonamide (PubChem CID 53080417) has the molecular formula C21H23N3O5S2 and a molecular weight of 461.57 g/mol. Its IUPAC name is N-(4-ethoxyphenyl)-2-oxo-3-(2-oxo-2-pyrrolidin-1-ylethyl)-1,3-benzothiazole-6-sulfonamide.

Molecular Properties

Compound NameN-(4-ethoxyphenyl)-2-oxo-3-(2-oxo-2-pyrrolidin-1-ylethyl)-1,3-benzothiazole-6-sulfonamide
PubChem CID53080417
Molecular FormulaC21H23N3O5S2
Molecular Weight461.57 g/mol
Exact Mass461.11
IUPAC NameN-(4-ethoxyphenyl)-2-oxo-3-(2-oxo-2-pyrrolidin-1-ylethyl)-1,3-benzothiazole-6-sulfonamide
SMILESCCOc1ccc(NS(=O)(=O)c2ccc3c(c2)sc(=O)n3CC(=O)N2CCCC2)cc1
InChIInChI=1S/C21H23N3O5S2/c1-2-29-16-7-5-15(6-8-16)22-31(27,28)17-9-10-18-19(13-17)30-21(26)24(18)14-20(25)23-11-3-4-12-23/h5-10,13,22H,2-4,11-12,14H2,1H3
InChIKeyRNDBNAFGWGQHPJ-UHFFFAOYSA-N
XLogP2.88
TPSA97.71 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500461.57
LogP ≤ 52.88
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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Related Compounds

2-oxo-3-(2-oxo-2-pyrrolidin-1-ylethyl)-N-phenyl-1,3-benzothiazole-6-sulfonamide
CID 53080446
N-(4-methoxyphenyl)-3-(2-morpholin-4-yl-2-oxoethyl)-2-oxo-1,3-benzothiazole-6-sulfonamide
CID 53080466
N-(3-bromophenyl)-2-oxo-3-(2-oxo-2-pyrrolidin-1-ylethyl)-1,3-benzothiazole-6-sulfonamide
CID 53080447
3-(2-oxo-2-pyrrolidin-1-ylethyl)-6-pyrrolidin-1-ylsulfonyl-1,3-benzothiazol-2-one
CID 53007192
3-ethyl-2-oxo-N-[4-(trifluoromethoxy)phenyl]-1,3-benzothiazole-6-sulfonamide
CID 100500053
N-(4-ethoxyphenyl)-4-methyl-3-(pyrrolidine-1-carbonyl)benzenesulfonamide
CID 27670419
3-(azepane-1-carbonyl)-N-(3-ethyl-2-oxo-1,3-benzothiazol-6-yl)-4-methoxybenzenesulfonamide
CID 100541386
N-(2,3-dimethylphenyl)-3-(2-morpholin-4-yl-2-oxoethyl)-2-oxo-1,3-benzothiazole-6-sulfonamide
CID 53080479
N-(3-chlorophenyl)-2-oxo-3-(3-oxo-3-piperidin-1-ylpropyl)-1,3-benzothiazole-6-sulfonamide
CID 53080986
N-(4-methylphenyl)-2-oxo-3-propyl-1,3-benzothiazole-6-sulfonamide
CID 53075154
N-cyclopentyl-2-oxo-3-(3-oxo-3-piperidin-1-ylpropyl)-1,3-benzothiazole-6-sulfonamide
CID 53080995
N-(3-ethoxyphenyl)-3-methyl-2-oxo-1,3-benzothiazole-6-sulfonamide
CID 100719368

Frequently Asked Questions

What is the IUPAC name of N-(4-ethoxyphenyl)-2-oxo-3-(2-oxo-2-pyrrolidin-1-ylethyl)-1,3-benzothiazole-6-sulfonamide?
The IUPAC name of N-(4-ethoxyphenyl)-2-oxo-3-(2-oxo-2-pyrrolidin-1-ylethyl)-1,3-benzothiazole-6-sulfonamide (CID 53080417) is N-(4-ethoxyphenyl)-2-oxo-3-(2-oxo-2-pyrrolidin-1-ylethyl)-1,3-benzothiazole-6-sulfonamide.
What is the SMILES notation for N-(4-ethoxyphenyl)-2-oxo-3-(2-oxo-2-pyrrolidin-1-ylethyl)-1,3-benzothiazole-6-sulfonamide?
The canonical SMILES for N-(4-ethoxyphenyl)-2-oxo-3-(2-oxo-2-pyrrolidin-1-ylethyl)-1,3-benzothiazole-6-sulfonamide is CCOc1ccc(NS(=O)(=O)c2ccc3c(c2)sc(=O)n3CC(=O)N2CCCC2)cc1.
What is the InChIKey of N-(4-ethoxyphenyl)-2-oxo-3-(2-oxo-2-pyrrolidin-1-ylethyl)-1,3-benzothiazole-6-sulfonamide?
The InChIKey is RNDBNAFGWGQHPJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H23N3O5S2/c1-2-29-16-7-5-15(6-8-16)22-31(27,28)17-9-10-18-19(13-17)30-21(26)24(18)14-20(25)23-11-3-4-12-23/h5-10,13,22H,2-4,11-12,14H2,1H3.
What are the key properties of N-(4-ethoxyphenyl)-2-oxo-3-(2-oxo-2-pyrrolidin-1-ylethyl)-1,3-benzothiazole-6-sulfonamide?
N-(4-ethoxyphenyl)-2-oxo-3-(2-oxo-2-pyrrolidin-1-ylethyl)-1,3-benzothiazole-6-sulfonamide has a molecular weight of 461.57 g/mol, XLogP of 2.88, 7 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for N-(4-ethoxyphenyl)-2-oxo-3-(2-oxo-2-pyrrolidin-1-ylethyl)-1,3-benzothiazole-6-sulfonamide is sourced from PubChem (CID 53080417), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).