5-(chloromethyl)-3-fluoro-N,2-dimethyl-N-(2-methyloxolan-3-yl)benzenesulfonamide

C14H19ClFNO3S — CID 82748457

IUPAC5-(chloromethyl)-3-fluoro-N,2-dimethyl-N-(2-methyloxolan-3-yl)benzenesulfonamide
SMILESCc1c(F)cc(CCl)cc1S(=O)(=O)N(C)C1CCOC1C
InChIInChI=1S/C14H19ClFNO3S/c1-9-12(16)6-11(8-15)7-14(9)21(18,19)17(3)13-4-5-20-10(13)2/h6-7,10,13H,4-5,8H2,1-3H3
InChIKeyBVUSTSKZKZTGJN-UHFFFAOYSA-N
MW335.83 g/mol
LogP2.67
Rot. Bonds4

About 5-(chloromethyl)-3-fluoro-N,2-dimethyl-N-(2-methyloxolan-3-yl)benzenesulfonamide

5-(chloromethyl)-3-fluoro-N,2-dimethyl-N-(2-methyloxolan-3-yl)benzenesulfonamide (PubChem CID 82748457) has the molecular formula C14H19ClFNO3S and a molecular weight of 335.83 g/mol. Its IUPAC name is 5-(chloromethyl)-3-fluoro-N,2-dimethyl-N-(2-methyloxolan-3-yl)benzenesulfonamide.

Molecular Properties

Compound Name5-(chloromethyl)-3-fluoro-N,2-dimethyl-N-(2-methyloxolan-3-yl)benzenesulfonamide
PubChem CID82748457
Molecular FormulaC14H19ClFNO3S
Molecular Weight335.83 g/mol
Exact Mass335.08
IUPAC Name5-(chloromethyl)-3-fluoro-N,2-dimethyl-N-(2-methyloxolan-3-yl)benzenesulfonamide
SMILESCc1c(F)cc(CCl)cc1S(=O)(=O)N(C)C1CCOC1C
InChIInChI=1S/C14H19ClFNO3S/c1-9-12(16)6-11(8-15)7-14(9)21(18,19)17(3)13-4-5-20-10(13)2/h6-7,10,13H,4-5,8H2,1-3H3
InChIKeyBVUSTSKZKZTGJN-UHFFFAOYSA-N
XLogP2.67
TPSA46.61 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500335.83
LogP ≤ 52.67
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

4-(chloromethyl)-2-methoxy-N-methyl-N-(2-methyloxolan-3-yl)benzenesulfonamide
CID 102704270
2-fluoro-N-methyl-4-(methylaminomethyl)-N-(2-methyloxolan-3-yl)benzenesulfonamide
CID 82748477
2-fluoro-N-methyl-5-(methylaminomethyl)-N-(2-methyloxolan-3-yl)benzenesulfonamide
CID 82749260
5-chloro-3-(hydroxymethyl)-N,2-dimethyl-N-(2-methyloxolan-3-yl)benzenesulfonamide
CID 82878733
3-(aminomethyl)-5-chloro-N,2-dimethyl-N-(2-methyloxolan-3-yl)benzenesulfonamide
CID 82879991
5-amino-3-bromo-2-fluoro-N-methyl-N-(2-methyloxolan-3-yl)benzenesulfonamide
CID 82741220
5-amino-4-bromo-2-fluoro-N-methyl-N-(2-methyloxolan-3-yl)benzenesulfonamide
CID 116530548
5-(chloromethyl)-N-methyl-N-(2-methyloxolan-3-yl)thiophene-2-sulfonamide
CID 82745504
2-(aminomethyl)-N-methyl-N-(2-methyloxolan-3-yl)benzenesulfonamide
CID 82735715
2-(hydroxymethyl)-N-methyl-N-(2-methyloxolan-3-yl)benzenesulfonamide
CID 82745252
4-(chloromethyl)-2-fluoro-N-methyl-N-(4-methylcyclohexyl)benzenesulfonamide
CID 79177446
3-(chloromethyl)-4-methoxy-N-methyl-N-(2-methyloxolan-3-yl)benzenesulfonamide
CID 82748459

Frequently Asked Questions

What is the IUPAC name of 5-(chloromethyl)-3-fluoro-N,2-dimethyl-N-(2-methyloxolan-3-yl)benzenesulfonamide?
The IUPAC name of 5-(chloromethyl)-3-fluoro-N,2-dimethyl-N-(2-methyloxolan-3-yl)benzenesulfonamide (CID 82748457) is 5-(chloromethyl)-3-fluoro-N,2-dimethyl-N-(2-methyloxolan-3-yl)benzenesulfonamide.
What is the SMILES notation for 5-(chloromethyl)-3-fluoro-N,2-dimethyl-N-(2-methyloxolan-3-yl)benzenesulfonamide?
The canonical SMILES for 5-(chloromethyl)-3-fluoro-N,2-dimethyl-N-(2-methyloxolan-3-yl)benzenesulfonamide is Cc1c(F)cc(CCl)cc1S(=O)(=O)N(C)C1CCOC1C.
What is the InChIKey of 5-(chloromethyl)-3-fluoro-N,2-dimethyl-N-(2-methyloxolan-3-yl)benzenesulfonamide?
The InChIKey is BVUSTSKZKZTGJN-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H19ClFNO3S/c1-9-12(16)6-11(8-15)7-14(9)21(18,19)17(3)13-4-5-20-10(13)2/h6-7,10,13H,4-5,8H2,1-3H3.
What are the key properties of 5-(chloromethyl)-3-fluoro-N,2-dimethyl-N-(2-methyloxolan-3-yl)benzenesulfonamide?
5-(chloromethyl)-3-fluoro-N,2-dimethyl-N-(2-methyloxolan-3-yl)benzenesulfonamide has a molecular weight of 335.83 g/mol, XLogP of 2.67, 4 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 5-(chloromethyl)-3-fluoro-N,2-dimethyl-N-(2-methyloxolan-3-yl)benzenesulfonamide is sourced from PubChem (CID 82748457), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).