2-(3-oxo-1,2-benzothiazol-2-yl)-N-[2-(4-sulfamoylphenyl)ethyl]propanamide

C18H19N3O4S2 — CID 155899837

IUPAC2-(3-oxo-1,2-benzothiazol-2-yl)-N-[2-(4-sulfamoylphenyl)ethyl]propanamide
SMILESCC(C(=O)NCCc1ccc(S(N)(=O)=O)cc1)n1sc2ccccc2c1=O
InChIInChI=1S/C18H19N3O4S2/c1-12(21-18(23)15-4-2-3-5-16(15)26-21)17(22)20-11-10-13-6-8-14(9-7-13)27(19,24)25/h2-9,12H,10-11H2,1H3,(H,20,22)(H2,19,24,25)
InChIKeyVJDGDFGATHLHDI-UHFFFAOYSA-N
MW405.50 g/mol
LogP1.63
Rot. Bonds6

About 2-(3-oxo-1,2-benzothiazol-2-yl)-N-[2-(4-sulfamoylphenyl)ethyl]propanamide

2-(3-oxo-1,2-benzothiazol-2-yl)-N-[2-(4-sulfamoylphenyl)ethyl]propanamide (PubChem CID 155899837) has the molecular formula C18H19N3O4S2 and a molecular weight of 405.50 g/mol. Its IUPAC name is 2-(3-oxo-1,2-benzothiazol-2-yl)-N-[2-(4-sulfamoylphenyl)ethyl]propanamide.

Molecular Properties

Compound Name2-(3-oxo-1,2-benzothiazol-2-yl)-N-[2-(4-sulfamoylphenyl)ethyl]propanamide
PubChem CID155899837
Molecular FormulaC18H19N3O4S2
Molecular Weight405.50 g/mol
Exact Mass405.08
IUPAC Name2-(3-oxo-1,2-benzothiazol-2-yl)-N-[2-(4-sulfamoylphenyl)ethyl]propanamide
SMILESCC(C(=O)NCCc1ccc(S(N)(=O)=O)cc1)n1sc2ccccc2c1=O
InChIInChI=1S/C18H19N3O4S2/c1-12(21-18(23)15-4-2-3-5-16(15)26-21)17(22)20-11-10-13-6-8-14(9-7-13)27(19,24)25/h2-9,12H,10-11H2,1H3,(H,20,22)(H2,19,24,25)
InChIKeyVJDGDFGATHLHDI-UHFFFAOYSA-N
XLogP1.63
TPSA111.26 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500405.50
LogP ≤ 51.63
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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Related Compounds

(2S)-2-amino-3-methyl-N-[2-(4-sulfamoylphenyl)ethyl]butanamide
CID 22690659
(2R)-2-(4-phenylpiperazin-1-yl)-N-[2-(4-sulfamoylphenyl)ethyl]propanamide
CID 40715955
2-(1,3-dioxoisoindol-2-yl)-3-methyl-N-[2-(4-sulfamoylphenyl)ethyl]pentanamide
CID 110839448
(2S)-2-(1,3-dioxo-3a,4,7,7a-tetrahydroisoindol-2-yl)-N-[2-(4-sulfamoylphenyl)ethyl]propanamide
CID 18778138
2-phenoxy-N-[2-(4-sulfamoylphenyl)ethyl]propanamide
CID 3875350
(2S)-2-methyl-3-(6-oxo-3-thiophen-2-ylpyridazin-1-yl)-N-[2-(4-sulfamoylphenyl)ethyl]propanamide
CID 52904241
(2S)-N-[2-(4-sulfamoylphenyl)ethyl]-2-(1,2,3,4-tetrahydroisoquinolin-2-ium-2-yl)propanamide
CID 9248382
4-methyl-N-[2-(4-sulfamoylphenyl)ethyl]pentanamide
CID 35156747
5-amino-2-methyl-N-[2-(4-sulfamoylphenyl)ethyl]pentanamide
CID 104684895
2-methyl-N-[3-(4-sulfamoylphenyl)propyl]propanamide
CID 60905744
1-(3-phenylbutyl)-3-[2-(4-sulfamoylphenyl)ethyl]urea
CID 51131161
(2R)-3-methyl-2-(naphthalen-2-ylsulfonylamino)-N-[2-(4-sulfamoylphenyl)ethyl]butanamide
CID 41312555

Frequently Asked Questions

What is the IUPAC name of 2-(3-oxo-1,2-benzothiazol-2-yl)-N-[2-(4-sulfamoylphenyl)ethyl]propanamide?
The IUPAC name of 2-(3-oxo-1,2-benzothiazol-2-yl)-N-[2-(4-sulfamoylphenyl)ethyl]propanamide (CID 155899837) is 2-(3-oxo-1,2-benzothiazol-2-yl)-N-[2-(4-sulfamoylphenyl)ethyl]propanamide.
What is the SMILES notation for 2-(3-oxo-1,2-benzothiazol-2-yl)-N-[2-(4-sulfamoylphenyl)ethyl]propanamide?
The canonical SMILES for 2-(3-oxo-1,2-benzothiazol-2-yl)-N-[2-(4-sulfamoylphenyl)ethyl]propanamide is CC(C(=O)NCCc1ccc(S(N)(=O)=O)cc1)n1sc2ccccc2c1=O.
What is the InChIKey of 2-(3-oxo-1,2-benzothiazol-2-yl)-N-[2-(4-sulfamoylphenyl)ethyl]propanamide?
The InChIKey is VJDGDFGATHLHDI-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H19N3O4S2/c1-12(21-18(23)15-4-2-3-5-16(15)26-21)17(22)20-11-10-13-6-8-14(9-7-13)27(19,24)25/h2-9,12H,10-11H2,1H3,(H,20,22)(H2,19,24,25).
What are the key properties of 2-(3-oxo-1,2-benzothiazol-2-yl)-N-[2-(4-sulfamoylphenyl)ethyl]propanamide?
2-(3-oxo-1,2-benzothiazol-2-yl)-N-[2-(4-sulfamoylphenyl)ethyl]propanamide has a molecular weight of 405.50 g/mol, XLogP of 1.63, 6 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(3-oxo-1,2-benzothiazol-2-yl)-N-[2-(4-sulfamoylphenyl)ethyl]propanamide is sourced from PubChem (CID 155899837), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).