N-[2-(1,3-benzoxazol-5-yl)ethyl]-1,3-benzodioxole-5-sulfonamide

C16H14N2O5S — CID 110707436

IUPACN-[2-(1,3-benzoxazol-5-yl)ethyl]-1,3-benzodioxole-5-sulfonamide
SMILESO=S(=O)(NCCc1ccc2ocnc2c1)c1ccc2c(c1)OCO2
InChIInChI=1S/C16H14N2O5S/c19-24(20,12-2-4-15-16(8-12)23-10-22-15)18-6-5-11-1-3-14-13(7-11)17-9-21-14/h1-4,7-9,18H,5-6,10H2
InChIKeyOAIBQVXPZHJRCB-UHFFFAOYSA-N
MW346.36 g/mol
LogP2.08
Rot. Bonds5

About N-[2-(1,3-benzoxazol-5-yl)ethyl]-1,3-benzodioxole-5-sulfonamide

N-[2-(1,3-benzoxazol-5-yl)ethyl]-1,3-benzodioxole-5-sulfonamide (PubChem CID 110707436) has the molecular formula C16H14N2O5S and a molecular weight of 346.36 g/mol. Its IUPAC name is N-[2-(1,3-benzoxazol-5-yl)ethyl]-1,3-benzodioxole-5-sulfonamide.

Molecular Properties

Compound NameN-[2-(1,3-benzoxazol-5-yl)ethyl]-1,3-benzodioxole-5-sulfonamide
PubChem CID110707436
Molecular FormulaC16H14N2O5S
Molecular Weight346.36 g/mol
Exact Mass346.06
IUPAC NameN-[2-(1,3-benzoxazol-5-yl)ethyl]-1,3-benzodioxole-5-sulfonamide
SMILESO=S(=O)(NCCc1ccc2ocnc2c1)c1ccc2c(c1)OCO2
InChIInChI=1S/C16H14N2O5S/c19-24(20,12-2-4-15-16(8-12)23-10-22-15)18-6-5-11-1-3-14-13(7-11)17-9-21-14/h1-4,7-9,18H,5-6,10H2
InChIKeyOAIBQVXPZHJRCB-UHFFFAOYSA-N
XLogP2.08
TPSA90.66 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500346.36
LogP ≤ 52.08
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Related Compounds

N-(1,3-benzoxazol-6-ylmethyl)-1,3-benzodioxole-5-sulfonamide
CID 110785042
N-[2-(1,3-benzodioxol-5-yl)ethyl]-2,3-dihydro-1,4-benzodioxine-6-sulfonamide
CID 17451134
N-[2-(3,4-difluorophenyl)ethyl]-1,3-benzodioxole-5-sulfonamide
CID 110788284
N-[2-(1,3-benzodioxol-5-yl)ethyl]-3,4-dichlorobenzenesulfonamide
CID 3807874
3-acetyl-N-[2-(1,3-benzoxazol-5-yl)ethyl]benzenesulfonamide
CID 110707458
N-(1,3-benzoxazol-6-ylmethyl)-2,3-dihydro-1,4-benzodioxine-6-sulfonamide
CID 110785043
N-[2-(1,3-benzoxazol-6-yl)ethyl]-3,4-dimethylbenzenesulfonamide
CID 110791001
N-[2-(1,3-benzodioxol-5-yl)ethyl]-3,5-dichlorobenzenesulfonamide
CID 18197812
N-[2-(1,3-benzoxazol-5-yl)ethyl]thiophene-2-sulfonamide
CID 110707437
N-[2-(4-morpholin-4-ylphenyl)ethyl]-1,3-benzodioxole-5-sulfonamide
CID 110405037
3,4-dichloro-N-[2-(2,3-dihydro-1,4-benzodioxin-6-yl)ethyl]benzenesulfonamide
CID 43008790
N-[2-(2,5-dimethylphenyl)ethyl]-1,3-benzodioxole-5-sulfonamide
CID 110787318

Frequently Asked Questions

What is the IUPAC name of N-[2-(1,3-benzoxazol-5-yl)ethyl]-1,3-benzodioxole-5-sulfonamide?
The IUPAC name of N-[2-(1,3-benzoxazol-5-yl)ethyl]-1,3-benzodioxole-5-sulfonamide (CID 110707436) is N-[2-(1,3-benzoxazol-5-yl)ethyl]-1,3-benzodioxole-5-sulfonamide.
What is the SMILES notation for N-[2-(1,3-benzoxazol-5-yl)ethyl]-1,3-benzodioxole-5-sulfonamide?
The canonical SMILES for N-[2-(1,3-benzoxazol-5-yl)ethyl]-1,3-benzodioxole-5-sulfonamide is O=S(=O)(NCCc1ccc2ocnc2c1)c1ccc2c(c1)OCO2.
What is the InChIKey of N-[2-(1,3-benzoxazol-5-yl)ethyl]-1,3-benzodioxole-5-sulfonamide?
The InChIKey is OAIBQVXPZHJRCB-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H14N2O5S/c19-24(20,12-2-4-15-16(8-12)23-10-22-15)18-6-5-11-1-3-14-13(7-11)17-9-21-14/h1-4,7-9,18H,5-6,10H2.
What are the key properties of N-[2-(1,3-benzoxazol-5-yl)ethyl]-1,3-benzodioxole-5-sulfonamide?
N-[2-(1,3-benzoxazol-5-yl)ethyl]-1,3-benzodioxole-5-sulfonamide has a molecular weight of 346.36 g/mol, XLogP of 2.08, 5 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-[2-(1,3-benzoxazol-5-yl)ethyl]-1,3-benzodioxole-5-sulfonamide is sourced from PubChem (CID 110707436), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).