3-acetyl-N-[2-(1,3-benzoxazol-6-yl)ethyl]benzenesulfonamide

C17H16N2O4S — CID 110791033

IUPAC3-acetyl-N-[2-(1,3-benzoxazol-6-yl)ethyl]benzenesulfonamide
SMILESCC(=O)c1cccc(S(=O)(=O)NCCc2ccc3ncoc3c2)c1
InChIInChI=1S/C17H16N2O4S/c1-12(20)14-3-2-4-15(10-14)24(21,22)19-8-7-13-5-6-16-17(9-13)23-11-18-16/h2-6,9-11,19H,7-8H2,1H3
InChIKeyPNMCKGQAJZZEMZ-UHFFFAOYSA-N
MW344.39 g/mol
LogP2.55
Rot. Bonds6

About 3-acetyl-N-[2-(1,3-benzoxazol-6-yl)ethyl]benzenesulfonamide

3-acetyl-N-[2-(1,3-benzoxazol-6-yl)ethyl]benzenesulfonamide (PubChem CID 110791033) has the molecular formula C17H16N2O4S and a molecular weight of 344.39 g/mol. Its IUPAC name is 3-acetyl-N-[2-(1,3-benzoxazol-6-yl)ethyl]benzenesulfonamide.

Molecular Properties

Compound Name3-acetyl-N-[2-(1,3-benzoxazol-6-yl)ethyl]benzenesulfonamide
PubChem CID110791033
Molecular FormulaC17H16N2O4S
Molecular Weight344.39 g/mol
Exact Mass344.08
IUPAC Name3-acetyl-N-[2-(1,3-benzoxazol-6-yl)ethyl]benzenesulfonamide
SMILESCC(=O)c1cccc(S(=O)(=O)NCCc2ccc3ncoc3c2)c1
InChIInChI=1S/C17H16N2O4S/c1-12(20)14-3-2-4-15(10-14)24(21,22)19-8-7-13-5-6-16-17(9-13)23-11-18-16/h2-6,9-11,19H,7-8H2,1H3
InChIKeyPNMCKGQAJZZEMZ-UHFFFAOYSA-N
XLogP2.55
TPSA89.27 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500344.39
LogP ≤ 52.55
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

3-acetyl-N-[2-(1,3-benzoxazol-5-yl)ethyl]benzenesulfonamide
CID 110707458
N-[2-(1,3-benzoxazol-6-yl)ethyl]-3,4-dimethylbenzenesulfonamide
CID 110791001
3-acetyl-N-[2-(3,4-dimethylphenyl)ethyl]benzenesulfonamide
CID 110787294
3-acetyl-N-[2-(4-ethylphenyl)ethyl]benzenesulfonamide
CID 110787259
3-acetyl-N-[2-(1H-pyrrol-3-yl)ethyl]benzenesulfonamide
CID 110789489
3-acetyl-N-[2-(5-methyl-1,3-oxazol-2-yl)ethyl]benzenesulfonamide
CID 110660707
3-acetyl-N-[2-(2-methyl-1H-imidazol-5-yl)ethyl]benzenesulfonamide
CID 110666629
3-acetyl-N-[2-(methanesulfonamido)ethyl]benzenesulfonamide
CID 43420736
N-[4-(1,3-benzoxazol-6-ylmethylsulfamoyl)phenyl]acetamide
CID 110785059
3-acetyl-N-[(2-methyl-1,3-benzoxazol-5-yl)methyl]benzenesulfonamide
CID 110786455
3-acetyl-N-(2-aminoethyl)benzenesulfonamide;hydrochloride
CID 119960312
3-acetyl-N-(3-hydroxypropyl)benzenesulfonamide
CID 43501553

Frequently Asked Questions

What is the IUPAC name of 3-acetyl-N-[2-(1,3-benzoxazol-6-yl)ethyl]benzenesulfonamide?
The IUPAC name of 3-acetyl-N-[2-(1,3-benzoxazol-6-yl)ethyl]benzenesulfonamide (CID 110791033) is 3-acetyl-N-[2-(1,3-benzoxazol-6-yl)ethyl]benzenesulfonamide.
What is the SMILES notation for 3-acetyl-N-[2-(1,3-benzoxazol-6-yl)ethyl]benzenesulfonamide?
The canonical SMILES for 3-acetyl-N-[2-(1,3-benzoxazol-6-yl)ethyl]benzenesulfonamide is CC(=O)c1cccc(S(=O)(=O)NCCc2ccc3ncoc3c2)c1.
What is the InChIKey of 3-acetyl-N-[2-(1,3-benzoxazol-6-yl)ethyl]benzenesulfonamide?
The InChIKey is PNMCKGQAJZZEMZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H16N2O4S/c1-12(20)14-3-2-4-15(10-14)24(21,22)19-8-7-13-5-6-16-17(9-13)23-11-18-16/h2-6,9-11,19H,7-8H2,1H3.
What are the key properties of 3-acetyl-N-[2-(1,3-benzoxazol-6-yl)ethyl]benzenesulfonamide?
3-acetyl-N-[2-(1,3-benzoxazol-6-yl)ethyl]benzenesulfonamide has a molecular weight of 344.39 g/mol, XLogP of 2.55, 6 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-acetyl-N-[2-(1,3-benzoxazol-6-yl)ethyl]benzenesulfonamide is sourced from PubChem (CID 110791033), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).