4-chloro-N-methyl-N-(2-methyloxolan-3-yl)-3-nitrobenzenesulfonamide

C12H15ClN2O5S — CID 82736615

IUPAC4-chloro-N-methyl-N-(2-methyloxolan-3-yl)-3-nitrobenzenesulfonamide
SMILESCC1OCCC1N(C)S(=O)(=O)c1ccc(Cl)c([N+](=O)[O-])c1
InChIInChI=1S/C12H15ClN2O5S/c1-8-11(5-6-20-8)14(2)21(18,19)9-3-4-10(13)12(7-9)15(16)17/h3-4,7-8,11H,5-6H2,1-2H3
InChIKeyYNOXBZRJUOPWKF-UHFFFAOYSA-N
MW334.78 g/mol
LogP2.05
Rot. Bonds4

About 4-chloro-N-methyl-N-(2-methyloxolan-3-yl)-3-nitrobenzenesulfonamide

4-chloro-N-methyl-N-(2-methyloxolan-3-yl)-3-nitrobenzenesulfonamide (PubChem CID 82736615) has the molecular formula C12H15ClN2O5S and a molecular weight of 334.78 g/mol. Its IUPAC name is 4-chloro-N-methyl-N-(2-methyloxolan-3-yl)-3-nitrobenzenesulfonamide.

Molecular Properties

Compound Name4-chloro-N-methyl-N-(2-methyloxolan-3-yl)-3-nitrobenzenesulfonamide
PubChem CID82736615
Molecular FormulaC12H15ClN2O5S
Molecular Weight334.78 g/mol
Exact Mass334.04
IUPAC Name4-chloro-N-methyl-N-(2-methyloxolan-3-yl)-3-nitrobenzenesulfonamide
SMILESCC1OCCC1N(C)S(=O)(=O)c1ccc(Cl)c([N+](=O)[O-])c1
InChIInChI=1S/C12H15ClN2O5S/c1-8-11(5-6-20-8)14(2)21(18,19)9-3-4-10(13)12(7-9)15(16)17/h3-4,7-8,11H,5-6H2,1-2H3
InChIKeyYNOXBZRJUOPWKF-UHFFFAOYSA-N
XLogP2.05
TPSA89.75 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500334.78
LogP ≤ 52.05
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Related Compounds

4-chloro-N-methyl-N-(1-methylpiperidin-4-yl)-3-nitrobenzenesulfonamide
CID 11371456
2-chloro-N-methyl-N-(2-methyloxolan-3-yl)-5-nitrobenzamide
CID 82734656
4-N-methyl-4-N-(2-methyloxolan-3-yl)benzene-1,4-disulfonamide
CID 82729852
3-(chloromethyl)-4-methoxy-N-methyl-N-(2-methyloxolan-3-yl)benzenesulfonamide
CID 82748459
4-chloro-N-[4-[cyclohexyl(methyl)sulfamoyl]phenyl]-3-nitrobenzenesulfonamide
CID 26965519
N-[(4-chloro-3-nitrophenyl)methyl]-2-methyloxolan-3-amine
CID 82725055
3-(1-aminoethyl)-N-methyl-N-(2-methyloxolan-3-yl)benzenesulfonamide
CID 82739106
N-(4-chloro-3-nitrophenyl)sulfonyl-N,2,3,4,5,6-hexamethylbenzenesulfonamide
CID 31391193
2-amino-6-chloro-N-methyl-N-(2-methyloxolan-3-yl)benzenesulfonamide
CID 82741144
4-chloro-N-(3,3-dimethylbutan-2-yl)-N-methyl-3-nitrobenzenesulfonamide
CID 61046671
4-chloro-N-cyclopentyl-N-(4-ethylphenyl)-3-nitrobenzenesulfonamide
CID 121414639
4-(ethylaminomethyl)-N-methyl-N-(2-methyloxolan-3-yl)benzenesulfonamide
CID 82729543

Frequently Asked Questions

What is the IUPAC name of 4-chloro-N-methyl-N-(2-methyloxolan-3-yl)-3-nitrobenzenesulfonamide?
The IUPAC name of 4-chloro-N-methyl-N-(2-methyloxolan-3-yl)-3-nitrobenzenesulfonamide (CID 82736615) is 4-chloro-N-methyl-N-(2-methyloxolan-3-yl)-3-nitrobenzenesulfonamide.
What is the SMILES notation for 4-chloro-N-methyl-N-(2-methyloxolan-3-yl)-3-nitrobenzenesulfonamide?
The canonical SMILES for 4-chloro-N-methyl-N-(2-methyloxolan-3-yl)-3-nitrobenzenesulfonamide is CC1OCCC1N(C)S(=O)(=O)c1ccc(Cl)c([N+](=O)[O-])c1.
What is the InChIKey of 4-chloro-N-methyl-N-(2-methyloxolan-3-yl)-3-nitrobenzenesulfonamide?
The InChIKey is YNOXBZRJUOPWKF-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H15ClN2O5S/c1-8-11(5-6-20-8)14(2)21(18,19)9-3-4-10(13)12(7-9)15(16)17/h3-4,7-8,11H,5-6H2,1-2H3.
What are the key properties of 4-chloro-N-methyl-N-(2-methyloxolan-3-yl)-3-nitrobenzenesulfonamide?
4-chloro-N-methyl-N-(2-methyloxolan-3-yl)-3-nitrobenzenesulfonamide has a molecular weight of 334.78 g/mol, XLogP of 2.05, 4 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-chloro-N-methyl-N-(2-methyloxolan-3-yl)-3-nitrobenzenesulfonamide is sourced from PubChem (CID 82736615), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).