2-oxo-N-[2-(1H-pyrrol-3-yl)ethyl]-3H-1,3-benzoxazole-6-sulfonamide

C13H13N3O4S — CID 110789459

IUPAC2-oxo-N-[2-(1H-pyrrol-3-yl)ethyl]-3H-1,3-benzoxazole-6-sulfonamide
SMILESO=c1[nH]c2ccc(S(=O)(=O)NCCc3cc[nH]c3)cc2o1
InChIInChI=1S/C13H13N3O4S/c17-13-16-11-2-1-10(7-12(11)20-13)21(18,19)15-6-4-9-3-5-14-8-9/h1-3,5,7-8,14-15H,4,6H2,(H,16,17)
InChIKeyZOJCKGQCFQXKQL-UHFFFAOYSA-N
MW307.33 g/mol
LogP0.97
Rot. Bonds5

About 2-oxo-N-[2-(1H-pyrrol-3-yl)ethyl]-3H-1,3-benzoxazole-6-sulfonamide

2-oxo-N-[2-(1H-pyrrol-3-yl)ethyl]-3H-1,3-benzoxazole-6-sulfonamide (PubChem CID 110789459) has the molecular formula C13H13N3O4S and a molecular weight of 307.33 g/mol. Its IUPAC name is 2-oxo-N-[2-(1H-pyrrol-3-yl)ethyl]-3H-1,3-benzoxazole-6-sulfonamide.

Molecular Properties

Compound Name2-oxo-N-[2-(1H-pyrrol-3-yl)ethyl]-3H-1,3-benzoxazole-6-sulfonamide
PubChem CID110789459
Molecular FormulaC13H13N3O4S
Molecular Weight307.33 g/mol
Exact Mass307.06
IUPAC Name2-oxo-N-[2-(1H-pyrrol-3-yl)ethyl]-3H-1,3-benzoxazole-6-sulfonamide
SMILESO=c1[nH]c2ccc(S(=O)(=O)NCCc3cc[nH]c3)cc2o1
InChIInChI=1S/C13H13N3O4S/c17-13-16-11-2-1-10(7-12(11)20-13)21(18,19)15-6-4-9-3-5-14-8-9/h1-3,5,7-8,14-15H,4,6H2,(H,16,17)
InChIKeyZOJCKGQCFQXKQL-UHFFFAOYSA-N
XLogP0.97
TPSA107.96 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500307.33
LogP ≤ 50.97
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

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Related Compounds

3-methyl-2-oxo-N-[2-(1H-pyrrol-3-yl)ethyl]-1,3-benzoxazole-6-sulfonamide
CID 110789460
2-oxo-N-[2-(2-oxo-3H-benzimidazol-1-yl)ethyl]-3H-1,3-benzoxazole-6-sulfonamide
CID 110400838
2-oxo-N-[2-(2-oxo-3H-1,3-benzoxazol-5-yl)ethyl]-1,3-dihydrobenzimidazole-5-sulfonamide
CID 110665410
N-[3-(3-chlorophenyl)propyl]-2-oxo-3H-1,3-benzoxazole-6-sulfonamide
CID 110661206
N-[2-(2-aminoethoxy)ethyl]-2-oxo-3H-1,3-benzoxazole-6-sulfonamide
CID 82345205
6-[(2-oxo-3H-1,3-benzoxazol-6-yl)sulfonylamino]hexanoic acid
CID 7573837
2-oxo-N-[2-(5-phenyl-1,3,4-oxadiazol-2-yl)ethyl]-3H-1,3-benzoxazole-6-sulfonamide
CID 110320478
N-(2-aminopropyl)-2-oxo-3H-1,3-benzoxazole-6-sulfonamide
CID 82345198
2-oxo-N-[2-(3-oxomorpholin-4-yl)ethyl]-3H-1,3-benzoxazole-6-sulfonamide
CID 110722686
2-oxo-N-[2-(5-pyridin-4-yl-1,3,4-oxadiazol-2-yl)ethyl]-3H-1,3-benzoxazole-6-sulfonamide
CID 110320910
2-oxo-N-[2-(1H-pyrrol-3-yl)ethyl]-1,3-dihydroindole-5-sulfonamide
CID 110789472
4-[2-(1H-pyrrol-3-yl)ethylsulfamoyl]benzoic acid
CID 110789467

Frequently Asked Questions

What is the IUPAC name of 2-oxo-N-[2-(1H-pyrrol-3-yl)ethyl]-3H-1,3-benzoxazole-6-sulfonamide?
The IUPAC name of 2-oxo-N-[2-(1H-pyrrol-3-yl)ethyl]-3H-1,3-benzoxazole-6-sulfonamide (CID 110789459) is 2-oxo-N-[2-(1H-pyrrol-3-yl)ethyl]-3H-1,3-benzoxazole-6-sulfonamide.
What is the SMILES notation for 2-oxo-N-[2-(1H-pyrrol-3-yl)ethyl]-3H-1,3-benzoxazole-6-sulfonamide?
The canonical SMILES for 2-oxo-N-[2-(1H-pyrrol-3-yl)ethyl]-3H-1,3-benzoxazole-6-sulfonamide is O=c1[nH]c2ccc(S(=O)(=O)NCCc3cc[nH]c3)cc2o1.
What is the InChIKey of 2-oxo-N-[2-(1H-pyrrol-3-yl)ethyl]-3H-1,3-benzoxazole-6-sulfonamide?
The InChIKey is ZOJCKGQCFQXKQL-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H13N3O4S/c17-13-16-11-2-1-10(7-12(11)20-13)21(18,19)15-6-4-9-3-5-14-8-9/h1-3,5,7-8,14-15H,4,6H2,(H,16,17).
What are the key properties of 2-oxo-N-[2-(1H-pyrrol-3-yl)ethyl]-3H-1,3-benzoxazole-6-sulfonamide?
2-oxo-N-[2-(1H-pyrrol-3-yl)ethyl]-3H-1,3-benzoxazole-6-sulfonamide has a molecular weight of 307.33 g/mol, XLogP of 0.97, 5 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-oxo-N-[2-(1H-pyrrol-3-yl)ethyl]-3H-1,3-benzoxazole-6-sulfonamide is sourced from PubChem (CID 110789459), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).