3-acetyl-N-[(2-methyl-1,3-benzoxazol-5-yl)methyl]benzenesulfonamide

C17H16N2O4S — CID 110786455

IUPAC3-acetyl-N-[(2-methyl-1,3-benzoxazol-5-yl)methyl]benzenesulfonamide
SMILESCC(=O)c1cccc(S(=O)(=O)NCc2ccc3oc(C)nc3c2)c1
InChIInChI=1S/C17H16N2O4S/c1-11(20)14-4-3-5-15(9-14)24(21,22)18-10-13-6-7-17-16(8-13)19-12(2)23-17/h3-9,18H,10H2,1-2H3
InChIKeyINRKCOGHBWTMQC-UHFFFAOYSA-N
MW344.39 g/mol
LogP2.82
Rot. Bonds5

About 3-acetyl-N-[(2-methyl-1,3-benzoxazol-5-yl)methyl]benzenesulfonamide

3-acetyl-N-[(2-methyl-1,3-benzoxazol-5-yl)methyl]benzenesulfonamide (PubChem CID 110786455) has the molecular formula C17H16N2O4S and a molecular weight of 344.39 g/mol. Its IUPAC name is 3-acetyl-N-[(2-methyl-1,3-benzoxazol-5-yl)methyl]benzenesulfonamide.

Molecular Properties

Compound Name3-acetyl-N-[(2-methyl-1,3-benzoxazol-5-yl)methyl]benzenesulfonamide
PubChem CID110786455
Molecular FormulaC17H16N2O4S
Molecular Weight344.39 g/mol
Exact Mass344.08
IUPAC Name3-acetyl-N-[(2-methyl-1,3-benzoxazol-5-yl)methyl]benzenesulfonamide
SMILESCC(=O)c1cccc(S(=O)(=O)NCc2ccc3oc(C)nc3c2)c1
InChIInChI=1S/C17H16N2O4S/c1-11(20)14-4-3-5-15(9-14)24(21,22)18-10-13-6-7-17-16(8-13)19-12(2)23-17/h3-9,18H,10H2,1-2H3
InChIKeyINRKCOGHBWTMQC-UHFFFAOYSA-N
XLogP2.82
TPSA89.27 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500344.39
LogP ≤ 52.82
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

3-chloro-N-[(2-methyl-1,3-benzoxazol-6-yl)methyl]benzenesulfonamide
CID 110785208
3-(cyclopropylmethylsulfamoyl)-N-(2-methyl-1,3-benzoxazol-5-yl)benzamide
CID 37021657
3-acetyl-N-[(1-methylbenzimidazol-5-yl)methyl]benzenesulfonamide
CID 110785887
N-(2-methyl-1,3-benzoxazol-5-yl)-3-(prop-2-enylsulfamoyl)benzamide
CID 26698278
3-acetyl-N-[(3-bromophenyl)methyl]benzenesulfonamide
CID 61410420
3-acetamido-N-[(2-methyl-1,3-benzoxazol-5-yl)methyl]benzamide
CID 110794896
2-methyl-N-(pyridin-3-ylmethyl)-1,3-benzoxazole-5-sulfonamide
CID 110760524
[4-[[(3-acetylphenyl)sulfonylamino]methyl]phenyl]methyl-dimethylazanium
CID 9191371
3-acetyl-N-[2-(1,3-benzoxazol-5-yl)ethyl]benzenesulfonamide
CID 110707458
3-acetyl-N-[2-(1,3-benzoxazol-6-yl)ethyl]benzenesulfonamide
CID 110791033
3-acetyl-N-[(4-ethoxyphenyl)methyl]benzenesulfonamide
CID 110780917
3-acetyl-N-[[3-(trifluoromethyl)phenyl]methyl]benzenesulfonamide
CID 2442733

Frequently Asked Questions

What is the IUPAC name of 3-acetyl-N-[(2-methyl-1,3-benzoxazol-5-yl)methyl]benzenesulfonamide?
The IUPAC name of 3-acetyl-N-[(2-methyl-1,3-benzoxazol-5-yl)methyl]benzenesulfonamide (CID 110786455) is 3-acetyl-N-[(2-methyl-1,3-benzoxazol-5-yl)methyl]benzenesulfonamide.
What is the SMILES notation for 3-acetyl-N-[(2-methyl-1,3-benzoxazol-5-yl)methyl]benzenesulfonamide?
The canonical SMILES for 3-acetyl-N-[(2-methyl-1,3-benzoxazol-5-yl)methyl]benzenesulfonamide is CC(=O)c1cccc(S(=O)(=O)NCc2ccc3oc(C)nc3c2)c1.
What is the InChIKey of 3-acetyl-N-[(2-methyl-1,3-benzoxazol-5-yl)methyl]benzenesulfonamide?
The InChIKey is INRKCOGHBWTMQC-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H16N2O4S/c1-11(20)14-4-3-5-15(9-14)24(21,22)18-10-13-6-7-17-16(8-13)19-12(2)23-17/h3-9,18H,10H2,1-2H3.
What are the key properties of 3-acetyl-N-[(2-methyl-1,3-benzoxazol-5-yl)methyl]benzenesulfonamide?
3-acetyl-N-[(2-methyl-1,3-benzoxazol-5-yl)methyl]benzenesulfonamide has a molecular weight of 344.39 g/mol, XLogP of 2.82, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-acetyl-N-[(2-methyl-1,3-benzoxazol-5-yl)methyl]benzenesulfonamide is sourced from PubChem (CID 110786455), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).