N-[1-(2,5-dimethylphenyl)ethyl]-2,1,3-benzoxadiazole-4-sulfonamide

C16H17N3O3S — CID 22201013

IUPACN-[1-(2,5-dimethylphenyl)ethyl]-2,1,3-benzoxadiazole-4-sulfonamide
SMILESCc1ccc(C)c(C(C)NS(=O)(=O)c2cccc3nonc23)c1
InChIInChI=1S/C16H17N3O3S/c1-10-7-8-11(2)13(9-10)12(3)19-23(20,21)15-6-4-5-14-16(15)18-22-17-14/h4-9,12,19H,1-3H3
InChIKeyNZTKRFJEZDKQKR-UHFFFAOYSA-N
MW331.40 g/mol
LogP2.88
Rot. Bonds4

About N-[1-(2,5-dimethylphenyl)ethyl]-2,1,3-benzoxadiazole-4-sulfonamide

N-[1-(2,5-dimethylphenyl)ethyl]-2,1,3-benzoxadiazole-4-sulfonamide (PubChem CID 22201013) has the molecular formula C16H17N3O3S and a molecular weight of 331.40 g/mol. Its IUPAC name is N-[1-(2,5-dimethylphenyl)ethyl]-2,1,3-benzoxadiazole-4-sulfonamide.

Molecular Properties

Compound NameN-[1-(2,5-dimethylphenyl)ethyl]-2,1,3-benzoxadiazole-4-sulfonamide
PubChem CID22201013
Molecular FormulaC16H17N3O3S
Molecular Weight331.40 g/mol
Exact Mass331.10
IUPAC NameN-[1-(2,5-dimethylphenyl)ethyl]-2,1,3-benzoxadiazole-4-sulfonamide
SMILESCc1ccc(C)c(C(C)NS(=O)(=O)c2cccc3nonc23)c1
InChIInChI=1S/C16H17N3O3S/c1-10-7-8-11(2)13(9-10)12(3)19-23(20,21)15-6-4-5-14-16(15)18-22-17-14/h4-9,12,19H,1-3H3
InChIKeyNZTKRFJEZDKQKR-UHFFFAOYSA-N
XLogP2.88
TPSA85.09 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500331.40
LogP ≤ 52.88
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

N-[(1R)-1-(4-chlorophenyl)ethyl]-2,1,3-benzoxadiazole-4-sulfonamide
CID 39818916
N-(2,6-dimethylphenyl)-2,1,3-benzoxadiazole-4-sulfonamide
CID 22773719
N-[1-(4-propylphenyl)ethyl]-2,1,3-benzoxadiazole-4-sulfonamide
CID 22204686
N-[1-(2,5-dimethylphenyl)ethyl]-4-methoxy-2,5-dimethylbenzenesulfonamide
CID 133210354
N-[(1R)-1-(3-butoxyphenyl)ethyl]-2,1,3-benzoxadiazole-4-sulfonamide
CID 39818989
N-(4-bromo-2-methylphenyl)-2,1,3-benzoxadiazole-4-sulfonamide
CID 22774651
N-(4-iodo-3-methylphenyl)-2,1,3-benzoxadiazole-4-sulfonamide
CID 11531746
3-(2,1,3-benzoxadiazol-4-ylsulfonylamino)-N-(2-chloro-4-methylphenyl)propanamide
CID 15997562
N-[2-(dimethylamino)ethyl]-2,1,3-benzoxadiazole-4-sulfonamide
CID 25238444
N-phenyl-2,1,3-benzoxadiazole-4-sulfonamide
CID 6467616
N-octyl-2,1,3-benzoxadiazole-4-sulfonamide
CID 19681346
N-[1-(1,3-benzoxazol-2-yl)ethyl]-2,5-dimethylbenzenesulfonamide
CID 110278799

Frequently Asked Questions

What is the IUPAC name of N-[1-(2,5-dimethylphenyl)ethyl]-2,1,3-benzoxadiazole-4-sulfonamide?
The IUPAC name of N-[1-(2,5-dimethylphenyl)ethyl]-2,1,3-benzoxadiazole-4-sulfonamide (CID 22201013) is N-[1-(2,5-dimethylphenyl)ethyl]-2,1,3-benzoxadiazole-4-sulfonamide.
What is the SMILES notation for N-[1-(2,5-dimethylphenyl)ethyl]-2,1,3-benzoxadiazole-4-sulfonamide?
The canonical SMILES for N-[1-(2,5-dimethylphenyl)ethyl]-2,1,3-benzoxadiazole-4-sulfonamide is Cc1ccc(C)c(C(C)NS(=O)(=O)c2cccc3nonc23)c1.
What is the InChIKey of N-[1-(2,5-dimethylphenyl)ethyl]-2,1,3-benzoxadiazole-4-sulfonamide?
The InChIKey is NZTKRFJEZDKQKR-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H17N3O3S/c1-10-7-8-11(2)13(9-10)12(3)19-23(20,21)15-6-4-5-14-16(15)18-22-17-14/h4-9,12,19H,1-3H3.
What are the key properties of N-[1-(2,5-dimethylphenyl)ethyl]-2,1,3-benzoxadiazole-4-sulfonamide?
N-[1-(2,5-dimethylphenyl)ethyl]-2,1,3-benzoxadiazole-4-sulfonamide has a molecular weight of 331.40 g/mol, XLogP of 2.88, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[1-(2,5-dimethylphenyl)ethyl]-2,1,3-benzoxadiazole-4-sulfonamide is sourced from PubChem (CID 22201013), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).