N-[(4-methoxyphenyl)methyl]-2,1,3-benzoxadiazole-4-sulfonamide

C14H13N3O4S — CID 19680703

IUPACN-[(4-methoxyphenyl)methyl]-2,1,3-benzoxadiazole-4-sulfonamide
SMILESCOc1ccc(CNS(=O)(=O)c2cccc3nonc23)cc1
InChIInChI=1S/C14H13N3O4S/c1-20-11-7-5-10(6-8-11)9-15-22(18,19)13-4-2-3-12-14(13)17-21-16-12/h2-8,15H,9H2,1H3
InChIKeyRFROCQRKLHFMLS-UHFFFAOYSA-N
MW319.34 g/mol
LogP1.71
Rot. Bonds5

About N-[(4-methoxyphenyl)methyl]-2,1,3-benzoxadiazole-4-sulfonamide

N-[(4-methoxyphenyl)methyl]-2,1,3-benzoxadiazole-4-sulfonamide (PubChem CID 19680703) has the molecular formula C14H13N3O4S and a molecular weight of 319.34 g/mol. Its IUPAC name is N-[(4-methoxyphenyl)methyl]-2,1,3-benzoxadiazole-4-sulfonamide.

Molecular Properties

Compound NameN-[(4-methoxyphenyl)methyl]-2,1,3-benzoxadiazole-4-sulfonamide
PubChem CID19680703
Molecular FormulaC14H13N3O4S
Molecular Weight319.34 g/mol
Exact Mass319.06
IUPAC NameN-[(4-methoxyphenyl)methyl]-2,1,3-benzoxadiazole-4-sulfonamide
SMILESCOc1ccc(CNS(=O)(=O)c2cccc3nonc23)cc1
InChIInChI=1S/C14H13N3O4S/c1-20-11-7-5-10(6-8-11)9-15-22(18,19)13-4-2-3-12-14(13)17-21-16-12/h2-8,15H,9H2,1H3
InChIKeyRFROCQRKLHFMLS-UHFFFAOYSA-N
XLogP1.71
TPSA94.32 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500319.34
LogP ≤ 51.71
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Related Compounds

N-[(3,4-dimethoxyphenyl)methyl]-2,1,3-benzoxadiazole-4-sulfonamide
CID 22203272
N-(4-methoxyphenyl)-2,1,3-benzoxadiazole-4-sulfonamide
CID 4092014
N-[(3,4-diethoxyphenyl)methyl]-2,1,3-benzoxadiazole-4-sulfonamide
CID 22206214
1-(2,1,3-benzoxadiazol-4-ylsulfonyl)-N-[(4-methoxyphenyl)methyl]piperidine-4-carboxamide
CID 15996204
3-(2,1,3-benzoxadiazol-4-ylsulfonylamino)-N-(2,4-dimethoxyphenyl)propanamide
CID 4243804
N-[2-(dimethylamino)ethyl]-2,1,3-benzoxadiazole-4-sulfonamide
CID 25238444
1-[3-[(2,1,3-benzoxadiazol-4-ylsulfonylamino)methyl]phenyl]-3-(3-methylphenyl)urea
CID 166321272
N-octyl-2,1,3-benzoxadiazole-4-sulfonamide
CID 19681346
2-cyano-N-[(4-methoxyphenyl)methyl]benzenesulfonamide
CID 26948091
2,6-dichloro-N-[(4-methoxyphenyl)methyl]benzenesulfonamide
CID 26948085
N-(2,6-dimethylphenyl)-2,1,3-benzoxadiazole-4-sulfonamide
CID 22773719
4-chloro-2-fluoro-N-[(4-methoxyphenyl)methyl]benzenesulfonamide
CID 26948090

Frequently Asked Questions

What is the IUPAC name of N-[(4-methoxyphenyl)methyl]-2,1,3-benzoxadiazole-4-sulfonamide?
The IUPAC name of N-[(4-methoxyphenyl)methyl]-2,1,3-benzoxadiazole-4-sulfonamide (CID 19680703) is N-[(4-methoxyphenyl)methyl]-2,1,3-benzoxadiazole-4-sulfonamide.
What is the SMILES notation for N-[(4-methoxyphenyl)methyl]-2,1,3-benzoxadiazole-4-sulfonamide?
The canonical SMILES for N-[(4-methoxyphenyl)methyl]-2,1,3-benzoxadiazole-4-sulfonamide is COc1ccc(CNS(=O)(=O)c2cccc3nonc23)cc1.
What is the InChIKey of N-[(4-methoxyphenyl)methyl]-2,1,3-benzoxadiazole-4-sulfonamide?
The InChIKey is RFROCQRKLHFMLS-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H13N3O4S/c1-20-11-7-5-10(6-8-11)9-15-22(18,19)13-4-2-3-12-14(13)17-21-16-12/h2-8,15H,9H2,1H3.
What are the key properties of N-[(4-methoxyphenyl)methyl]-2,1,3-benzoxadiazole-4-sulfonamide?
N-[(4-methoxyphenyl)methyl]-2,1,3-benzoxadiazole-4-sulfonamide has a molecular weight of 319.34 g/mol, XLogP of 1.71, 5 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(4-methoxyphenyl)methyl]-2,1,3-benzoxadiazole-4-sulfonamide is sourced from PubChem (CID 19680703), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).