3-chloro-4-(4,5,6,7-tetrahydro-1,2-benzoxazol-3-ylmethoxy)benzenesulfonamide

C14H15ClN2O4S — CID 167763659

IUPAC3-chloro-4-(4,5,6,7-tetrahydro-1,2-benzoxazol-3-ylmethoxy)benzenesulfonamide
SMILESNS(=O)(=O)c1ccc(OCc2noc3c2CCCC3)c(Cl)c1
InChIInChI=1S/C14H15ClN2O4S/c15-11-7-9(22(16,18)19)5-6-14(11)20-8-12-10-3-1-2-4-13(10)21-17-12/h5-7H,1-4,8H2,(H2,16,18,19)
InChIKeyCNDZETCNHGBOBI-UHFFFAOYSA-N
MW342.80 g/mol
LogP2.43
Rot. Bonds4

About 3-chloro-4-(4,5,6,7-tetrahydro-1,2-benzoxazol-3-ylmethoxy)benzenesulfonamide

3-chloro-4-(4,5,6,7-tetrahydro-1,2-benzoxazol-3-ylmethoxy)benzenesulfonamide (PubChem CID 167763659) has the molecular formula C14H15ClN2O4S and a molecular weight of 342.80 g/mol. Its IUPAC name is 3-chloro-4-(4,5,6,7-tetrahydro-1,2-benzoxazol-3-ylmethoxy)benzenesulfonamide.

Molecular Properties

Compound Name3-chloro-4-(4,5,6,7-tetrahydro-1,2-benzoxazol-3-ylmethoxy)benzenesulfonamide
PubChem CID167763659
Molecular FormulaC14H15ClN2O4S
Molecular Weight342.80 g/mol
Exact Mass342.04
IUPAC Name3-chloro-4-(4,5,6,7-tetrahydro-1,2-benzoxazol-3-ylmethoxy)benzenesulfonamide
SMILESNS(=O)(=O)c1ccc(OCc2noc3c2CCCC3)c(Cl)c1
InChIInChI=1S/C14H15ClN2O4S/c15-11-7-9(22(16,18)19)5-6-14(11)20-8-12-10-3-1-2-4-13(10)21-17-12/h5-7H,1-4,8H2,(H2,16,18,19)
InChIKeyCNDZETCNHGBOBI-UHFFFAOYSA-N
XLogP2.43
TPSA95.42 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500342.80
LogP ≤ 52.43
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 3-chloro-4-(4,5,6,7-tetrahydro-1,2-benzoxazol-3-ylmethoxy)benzenesulfonamide?
The IUPAC name of 3-chloro-4-(4,5,6,7-tetrahydro-1,2-benzoxazol-3-ylmethoxy)benzenesulfonamide (CID 167763659) is 3-chloro-4-(4,5,6,7-tetrahydro-1,2-benzoxazol-3-ylmethoxy)benzenesulfonamide.
What is the SMILES notation for 3-chloro-4-(4,5,6,7-tetrahydro-1,2-benzoxazol-3-ylmethoxy)benzenesulfonamide?
The canonical SMILES for 3-chloro-4-(4,5,6,7-tetrahydro-1,2-benzoxazol-3-ylmethoxy)benzenesulfonamide is NS(=O)(=O)c1ccc(OCc2noc3c2CCCC3)c(Cl)c1.
What is the InChIKey of 3-chloro-4-(4,5,6,7-tetrahydro-1,2-benzoxazol-3-ylmethoxy)benzenesulfonamide?
The InChIKey is CNDZETCNHGBOBI-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H15ClN2O4S/c15-11-7-9(22(16,18)19)5-6-14(11)20-8-12-10-3-1-2-4-13(10)21-17-12/h5-7H,1-4,8H2,(H2,16,18,19).
What are the key properties of 3-chloro-4-(4,5,6,7-tetrahydro-1,2-benzoxazol-3-ylmethoxy)benzenesulfonamide?
3-chloro-4-(4,5,6,7-tetrahydro-1,2-benzoxazol-3-ylmethoxy)benzenesulfonamide has a molecular weight of 342.80 g/mol, XLogP of 2.43, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-chloro-4-(4,5,6,7-tetrahydro-1,2-benzoxazol-3-ylmethoxy)benzenesulfonamide is sourced from PubChem (CID 167763659), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).