N-(2,1,3-benzoxadiazol-4-yl)-1-(2,2-dichloro-1-methylcyclopropyl)methanesulfonamide

C11H11Cl2N3O3S — CID 154765972

IUPACN-(2,1,3-benzoxadiazol-4-yl)-1-(2,2-dichloro-1-methylcyclopropyl)methanesulfonamide
SMILESCC1(CS(=O)(=O)Nc2cccc3nonc23)CC1(Cl)Cl
InChIInChI=1S/C11H11Cl2N3O3S/c1-10(5-11(10,12)13)6-20(17,18)16-8-4-2-3-7-9(8)15-19-14-7/h2-4,16H,5-6H2,1H3
InChIKeyDKKISWQBMQURHG-UHFFFAOYSA-N
MW336.20 g/mol
LogP2.55
Rot. Bonds4

About N-(2,1,3-benzoxadiazol-4-yl)-1-(2,2-dichloro-1-methylcyclopropyl)methanesulfonamide

N-(2,1,3-benzoxadiazol-4-yl)-1-(2,2-dichloro-1-methylcyclopropyl)methanesulfonamide (PubChem CID 154765972) has the molecular formula C11H11Cl2N3O3S and a molecular weight of 336.20 g/mol. Its IUPAC name is N-(2,1,3-benzoxadiazol-4-yl)-1-(2,2-dichloro-1-methylcyclopropyl)methanesulfonamide.

Molecular Properties

Compound NameN-(2,1,3-benzoxadiazol-4-yl)-1-(2,2-dichloro-1-methylcyclopropyl)methanesulfonamide
PubChem CID154765972
Molecular FormulaC11H11Cl2N3O3S
Molecular Weight336.20 g/mol
Exact Mass334.99
IUPAC NameN-(2,1,3-benzoxadiazol-4-yl)-1-(2,2-dichloro-1-methylcyclopropyl)methanesulfonamide
SMILESCC1(CS(=O)(=O)Nc2cccc3nonc23)CC1(Cl)Cl
InChIInChI=1S/C11H11Cl2N3O3S/c1-10(5-11(10,12)13)6-20(17,18)16-8-4-2-3-7-9(8)15-19-14-7/h2-4,16H,5-6H2,1H3
InChIKeyDKKISWQBMQURHG-UHFFFAOYSA-N
XLogP2.55
TPSA85.09 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500336.20
LogP ≤ 52.55
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'alkyl_halide', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of N-(2,1,3-benzoxadiazol-4-yl)-1-(2,2-dichloro-1-methylcyclopropyl)methanesulfonamide?
The IUPAC name of N-(2,1,3-benzoxadiazol-4-yl)-1-(2,2-dichloro-1-methylcyclopropyl)methanesulfonamide (CID 154765972) is N-(2,1,3-benzoxadiazol-4-yl)-1-(2,2-dichloro-1-methylcyclopropyl)methanesulfonamide.
What is the SMILES notation for N-(2,1,3-benzoxadiazol-4-yl)-1-(2,2-dichloro-1-methylcyclopropyl)methanesulfonamide?
The canonical SMILES for N-(2,1,3-benzoxadiazol-4-yl)-1-(2,2-dichloro-1-methylcyclopropyl)methanesulfonamide is CC1(CS(=O)(=O)Nc2cccc3nonc23)CC1(Cl)Cl.
What is the InChIKey of N-(2,1,3-benzoxadiazol-4-yl)-1-(2,2-dichloro-1-methylcyclopropyl)methanesulfonamide?
The InChIKey is DKKISWQBMQURHG-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H11Cl2N3O3S/c1-10(5-11(10,12)13)6-20(17,18)16-8-4-2-3-7-9(8)15-19-14-7/h2-4,16H,5-6H2,1H3.
What are the key properties of N-(2,1,3-benzoxadiazol-4-yl)-1-(2,2-dichloro-1-methylcyclopropyl)methanesulfonamide?
N-(2,1,3-benzoxadiazol-4-yl)-1-(2,2-dichloro-1-methylcyclopropyl)methanesulfonamide has a molecular weight of 336.20 g/mol, XLogP of 2.55, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-(2,1,3-benzoxadiazol-4-yl)-1-(2,2-dichloro-1-methylcyclopropyl)methanesulfonamide is sourced from PubChem (CID 154765972), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).