N-[2-(1,3-benzoxazol-6-yl)ethyl]-3,4-dimethylbenzenesulfonamide

C17H18N2O3S — CID 110791001

IUPACN-[2-(1,3-benzoxazol-6-yl)ethyl]-3,4-dimethylbenzenesulfonamide
SMILESCc1ccc(S(=O)(=O)NCCc2ccc3ncoc3c2)cc1C
InChIInChI=1S/C17H18N2O3S/c1-12-3-5-15(9-13(12)2)23(20,21)19-8-7-14-4-6-16-17(10-14)22-11-18-16/h3-6,9-11,19H,7-8H2,1-2H3
InChIKeyKBKUOACHIMBOFF-UHFFFAOYSA-N
MW330.41 g/mol
LogP2.97
Rot. Bonds5

About N-[2-(1,3-benzoxazol-6-yl)ethyl]-3,4-dimethylbenzenesulfonamide

N-[2-(1,3-benzoxazol-6-yl)ethyl]-3,4-dimethylbenzenesulfonamide (PubChem CID 110791001) has the molecular formula C17H18N2O3S and a molecular weight of 330.41 g/mol. Its IUPAC name is N-[2-(1,3-benzoxazol-6-yl)ethyl]-3,4-dimethylbenzenesulfonamide.

Molecular Properties

Compound NameN-[2-(1,3-benzoxazol-6-yl)ethyl]-3,4-dimethylbenzenesulfonamide
PubChem CID110791001
Molecular FormulaC17H18N2O3S
Molecular Weight330.41 g/mol
Exact Mass330.10
IUPAC NameN-[2-(1,3-benzoxazol-6-yl)ethyl]-3,4-dimethylbenzenesulfonamide
SMILESCc1ccc(S(=O)(=O)NCCc2ccc3ncoc3c2)cc1C
InChIInChI=1S/C17H18N2O3S/c1-12-3-5-15(9-13(12)2)23(20,21)19-8-7-14-4-6-16-17(10-14)22-11-18-16/h3-6,9-11,19H,7-8H2,1-2H3
InChIKeyKBKUOACHIMBOFF-UHFFFAOYSA-N
XLogP2.97
TPSA72.20 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500330.41
LogP ≤ 52.97
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

3-acetyl-N-[2-(1,3-benzoxazol-6-yl)ethyl]benzenesulfonamide
CID 110791033
N-butyl-1,3-benzoxazole-6-sulfonamide
CID 110759607
N-[2-(1,3-benzoxazol-5-yl)ethyl]-1,3-benzodioxole-5-sulfonamide
CID 110707436
3-acetyl-N-[2-(1,3-benzoxazol-5-yl)ethyl]benzenesulfonamide
CID 110707458
N-[2-[(3,4-dimethylphenyl)sulfonylamino]ethyl]-3,4-dimethylbenzenesulfonamide
CID 30170531
N-(1,3-benzoxazol-6-ylmethyl)-1,3-benzodioxole-5-sulfonamide
CID 110785042
N-(1,3-benzoxazol-6-ylmethyl)-2,3-dihydro-1,4-benzodioxine-6-sulfonamide
CID 110785043
N-[4-(1,3-benzoxazol-6-ylmethylsulfamoyl)phenyl]acetamide
CID 110785059
3,4-dimethyl-N-[2-(2-methyl-1,3-oxazol-4-yl)ethyl]benzenesulfonamide
CID 110718642
3,4-dimethyl-N-[2-(2-methyl-1H-imidazol-5-yl)ethyl]benzenesulfonamide
CID 110666567
N-(3,5-dimethylphenyl)-1,3-benzoxazole-6-sulfonamide
CID 110759694
3-acetyl-N-[2-(3,4-dimethylphenyl)ethyl]benzenesulfonamide
CID 110787294

Frequently Asked Questions

What is the IUPAC name of N-[2-(1,3-benzoxazol-6-yl)ethyl]-3,4-dimethylbenzenesulfonamide?
The IUPAC name of N-[2-(1,3-benzoxazol-6-yl)ethyl]-3,4-dimethylbenzenesulfonamide (CID 110791001) is N-[2-(1,3-benzoxazol-6-yl)ethyl]-3,4-dimethylbenzenesulfonamide.
What is the SMILES notation for N-[2-(1,3-benzoxazol-6-yl)ethyl]-3,4-dimethylbenzenesulfonamide?
The canonical SMILES for N-[2-(1,3-benzoxazol-6-yl)ethyl]-3,4-dimethylbenzenesulfonamide is Cc1ccc(S(=O)(=O)NCCc2ccc3ncoc3c2)cc1C.
What is the InChIKey of N-[2-(1,3-benzoxazol-6-yl)ethyl]-3,4-dimethylbenzenesulfonamide?
The InChIKey is KBKUOACHIMBOFF-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H18N2O3S/c1-12-3-5-15(9-13(12)2)23(20,21)19-8-7-14-4-6-16-17(10-14)22-11-18-16/h3-6,9-11,19H,7-8H2,1-2H3.
What are the key properties of N-[2-(1,3-benzoxazol-6-yl)ethyl]-3,4-dimethylbenzenesulfonamide?
N-[2-(1,3-benzoxazol-6-yl)ethyl]-3,4-dimethylbenzenesulfonamide has a molecular weight of 330.41 g/mol, XLogP of 2.97, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-[2-(1,3-benzoxazol-6-yl)ethyl]-3,4-dimethylbenzenesulfonamide is sourced from PubChem (CID 110791001), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).