2-(chloromethyl)-N-(3,3-dimethylbutan-2-yl)-5-fluoro-N-methylbenzenesulfonamide

C14H21ClFNO2S — CID 102920066

IUPAC2-(chloromethyl)-N-(3,3-dimethylbutan-2-yl)-5-fluoro-N-methylbenzenesulfonamide
SMILESCC(N(C)S(=O)(=O)c1cc(F)ccc1CCl)C(C)(C)C
InChIInChI=1S/C14H21ClFNO2S/c1-10(14(2,3)4)17(5)20(18,19)13-8-12(16)7-6-11(13)9-15/h6-8,10H,9H2,1-5H3
InChIKeyNYCFKJNRHJFNLT-UHFFFAOYSA-N
MW321.85 g/mol
LogP3.62
Rot. Bonds4

About 2-(chloromethyl)-N-(3,3-dimethylbutan-2-yl)-5-fluoro-N-methylbenzenesulfonamide

2-(chloromethyl)-N-(3,3-dimethylbutan-2-yl)-5-fluoro-N-methylbenzenesulfonamide (PubChem CID 102920066) has the molecular formula C14H21ClFNO2S and a molecular weight of 321.85 g/mol. Its IUPAC name is 2-(chloromethyl)-N-(3,3-dimethylbutan-2-yl)-5-fluoro-N-methylbenzenesulfonamide.

Molecular Properties

Compound Name2-(chloromethyl)-N-(3,3-dimethylbutan-2-yl)-5-fluoro-N-methylbenzenesulfonamide
PubChem CID102920066
Molecular FormulaC14H21ClFNO2S
Molecular Weight321.85 g/mol
Exact Mass321.10
IUPAC Name2-(chloromethyl)-N-(3,3-dimethylbutan-2-yl)-5-fluoro-N-methylbenzenesulfonamide
SMILESCC(N(C)S(=O)(=O)c1cc(F)ccc1CCl)C(C)(C)C
InChIInChI=1S/C14H21ClFNO2S/c1-10(14(2,3)4)17(5)20(18,19)13-8-12(16)7-6-11(13)9-15/h6-8,10H,9H2,1-5H3
InChIKeyNYCFKJNRHJFNLT-UHFFFAOYSA-N
XLogP3.62
TPSA37.38 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500321.85
LogP ≤ 53.62
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

2-(chloromethyl)-5-fluoro-N-methyl-N-(3-methylbutan-2-yl)benzenesulfonamide
CID 102920040
N-(3,3-dimethylbutan-2-yl)-5-fluoro-2-(hydroxymethyl)-N-methylbenzenesulfonamide
CID 102919803
2-(chloromethyl)-N-ethyl-5-fluoro-N-methylbenzenesulfonamide
CID 102920020
2-(chloromethyl)-5-fluoro-N-methyl-N-pentylbenzenesulfonamide
CID 102920022
5-fluoro-N,N-dimethyl-2-(2-methylpropyl)benzenesulfonamide
CID 59389599
5-fluoro-N-methyl-N-propan-2-yl-2-[(propan-2-ylamino)methyl]benzenesulfonamide
CID 102920255
2-(chloromethyl)-N-cyclopropyl-5-fluoro-N-propylbenzenesulfonamide
CID 102920018
3-amino-N-(3,3-dimethylbutan-2-yl)-4-ethyl-N-methylbenzenesulfonamide
CID 61112938
5-fluoro-2-(hydroxymethyl)-N-methyl-N-pentan-3-ylbenzenesulfonamide
CID 102919721
2-(chloromethyl)-N-cyclopropyl-5-fluoro-N-(2-methoxyethyl)benzenesulfonamide
CID 102920088
3-bromo-5-(chloromethyl)-N-(3,3-dimethylbutan-2-yl)-N,2-dimethylbenzenesulfonamide
CID 81480810
N-(3,3-dimethylbutan-2-yl)-2-fluoro-4-(hydroxymethyl)-N-methylbenzenesulfonamide
CID 79186955

Frequently Asked Questions

What is the IUPAC name of 2-(chloromethyl)-N-(3,3-dimethylbutan-2-yl)-5-fluoro-N-methylbenzenesulfonamide?
The IUPAC name of 2-(chloromethyl)-N-(3,3-dimethylbutan-2-yl)-5-fluoro-N-methylbenzenesulfonamide (CID 102920066) is 2-(chloromethyl)-N-(3,3-dimethylbutan-2-yl)-5-fluoro-N-methylbenzenesulfonamide.
What is the SMILES notation for 2-(chloromethyl)-N-(3,3-dimethylbutan-2-yl)-5-fluoro-N-methylbenzenesulfonamide?
The canonical SMILES for 2-(chloromethyl)-N-(3,3-dimethylbutan-2-yl)-5-fluoro-N-methylbenzenesulfonamide is CC(N(C)S(=O)(=O)c1cc(F)ccc1CCl)C(C)(C)C.
What is the InChIKey of 2-(chloromethyl)-N-(3,3-dimethylbutan-2-yl)-5-fluoro-N-methylbenzenesulfonamide?
The InChIKey is NYCFKJNRHJFNLT-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H21ClFNO2S/c1-10(14(2,3)4)17(5)20(18,19)13-8-12(16)7-6-11(13)9-15/h6-8,10H,9H2,1-5H3.
What are the key properties of 2-(chloromethyl)-N-(3,3-dimethylbutan-2-yl)-5-fluoro-N-methylbenzenesulfonamide?
2-(chloromethyl)-N-(3,3-dimethylbutan-2-yl)-5-fluoro-N-methylbenzenesulfonamide has a molecular weight of 321.85 g/mol, XLogP of 3.62, 4 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(chloromethyl)-N-(3,3-dimethylbutan-2-yl)-5-fluoro-N-methylbenzenesulfonamide is sourced from PubChem (CID 102920066), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).