3-chloro-N-(4,5,6,7-tetrahydro-1,2-benzoxazol-3-yl)thiophene-2-sulfonamide

C11H11ClN2O3S2 — CID 136569981

IUPAC3-chloro-N-(4,5,6,7-tetrahydro-1,2-benzoxazol-3-yl)thiophene-2-sulfonamide
SMILESO=S(=O)(Nc1noc2c1CCCC2)c1sccc1Cl
InChIInChI=1S/C11H11ClN2O3S2/c12-8-5-6-18-11(8)19(15,16)14-10-7-3-1-2-4-9(7)17-13-10/h5-6H,1-4H2,(H,13,14)
InChIKeyPERBYURLDZBICU-UHFFFAOYSA-N
MW318.81 g/mol
LogP3.07
Rot. Bonds3

About 3-chloro-N-(4,5,6,7-tetrahydro-1,2-benzoxazol-3-yl)thiophene-2-sulfonamide

3-chloro-N-(4,5,6,7-tetrahydro-1,2-benzoxazol-3-yl)thiophene-2-sulfonamide (PubChem CID 136569981) has the molecular formula C11H11ClN2O3S2 and a molecular weight of 318.81 g/mol. Its IUPAC name is 3-chloro-N-(4,5,6,7-tetrahydro-1,2-benzoxazol-3-yl)thiophene-2-sulfonamide.

Molecular Properties

Compound Name3-chloro-N-(4,5,6,7-tetrahydro-1,2-benzoxazol-3-yl)thiophene-2-sulfonamide
PubChem CID136569981
Molecular FormulaC11H11ClN2O3S2
Molecular Weight318.81 g/mol
Exact Mass317.99
IUPAC Name3-chloro-N-(4,5,6,7-tetrahydro-1,2-benzoxazol-3-yl)thiophene-2-sulfonamide
SMILESO=S(=O)(Nc1noc2c1CCCC2)c1sccc1Cl
InChIInChI=1S/C11H11ClN2O3S2/c12-8-5-6-18-11(8)19(15,16)14-10-7-3-1-2-4-9(7)17-13-10/h5-6H,1-4H2,(H,13,14)
InChIKeyPERBYURLDZBICU-UHFFFAOYSA-N
XLogP3.07
TPSA72.20 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500318.81
LogP ≤ 53.07
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 3-chloro-N-(4,5,6,7-tetrahydro-1,2-benzoxazol-3-yl)thiophene-2-sulfonamide?
The IUPAC name of 3-chloro-N-(4,5,6,7-tetrahydro-1,2-benzoxazol-3-yl)thiophene-2-sulfonamide (CID 136569981) is 3-chloro-N-(4,5,6,7-tetrahydro-1,2-benzoxazol-3-yl)thiophene-2-sulfonamide.
What is the SMILES notation for 3-chloro-N-(4,5,6,7-tetrahydro-1,2-benzoxazol-3-yl)thiophene-2-sulfonamide?
The canonical SMILES for 3-chloro-N-(4,5,6,7-tetrahydro-1,2-benzoxazol-3-yl)thiophene-2-sulfonamide is O=S(=O)(Nc1noc2c1CCCC2)c1sccc1Cl.
What is the InChIKey of 3-chloro-N-(4,5,6,7-tetrahydro-1,2-benzoxazol-3-yl)thiophene-2-sulfonamide?
The InChIKey is PERBYURLDZBICU-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H11ClN2O3S2/c12-8-5-6-18-11(8)19(15,16)14-10-7-3-1-2-4-9(7)17-13-10/h5-6H,1-4H2,(H,13,14).
What are the key properties of 3-chloro-N-(4,5,6,7-tetrahydro-1,2-benzoxazol-3-yl)thiophene-2-sulfonamide?
3-chloro-N-(4,5,6,7-tetrahydro-1,2-benzoxazol-3-yl)thiophene-2-sulfonamide has a molecular weight of 318.81 g/mol, XLogP of 3.07, 3 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-chloro-N-(4,5,6,7-tetrahydro-1,2-benzoxazol-3-yl)thiophene-2-sulfonamide is sourced from PubChem (CID 136569981), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).