N-(1-chloro-4-methylpentan-3-yl)-4-fluoro-2-methylbenzenesulfonamide

C13H19ClFNO2S — CID 106356414

IUPACN-(1-chloro-4-methylpentan-3-yl)-4-fluoro-2-methylbenzenesulfonamide
SMILESCc1cc(F)ccc1S(=O)(=O)NC(CCCl)C(C)C
InChIInChI=1S/C13H19ClFNO2S/c1-9(2)12(6-7-14)16-19(17,18)13-5-4-11(15)8-10(13)3/h4-5,8-9,12,16H,6-7H2,1-3H3
InChIKeyLFORUNWRJIFHHC-UHFFFAOYSA-N
MW307.82 g/mol
LogP3.07
Rot. Bonds6

About N-(1-chloro-4-methylpentan-3-yl)-4-fluoro-2-methylbenzenesulfonamide

N-(1-chloro-4-methylpentan-3-yl)-4-fluoro-2-methylbenzenesulfonamide (PubChem CID 106356414) has the molecular formula C13H19ClFNO2S and a molecular weight of 307.82 g/mol. Its IUPAC name is N-(1-chloro-4-methylpentan-3-yl)-4-fluoro-2-methylbenzenesulfonamide.

Molecular Properties

Compound NameN-(1-chloro-4-methylpentan-3-yl)-4-fluoro-2-methylbenzenesulfonamide
PubChem CID106356414
Molecular FormulaC13H19ClFNO2S
Molecular Weight307.82 g/mol
Exact Mass307.08
IUPAC NameN-(1-chloro-4-methylpentan-3-yl)-4-fluoro-2-methylbenzenesulfonamide
SMILESCc1cc(F)ccc1S(=O)(=O)NC(CCCl)C(C)C
InChIInChI=1S/C13H19ClFNO2S/c1-9(2)12(6-7-14)16-19(17,18)13-5-4-11(15)8-10(13)3/h4-5,8-9,12,16H,6-7H2,1-3H3
InChIKeyLFORUNWRJIFHHC-UHFFFAOYSA-N
XLogP3.07
TPSA46.17 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds6
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500307.82
LogP ≤ 53.07
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

N-(1-chloro-4-methylpentan-3-yl)-2-methylbenzenesulfonamide
CID 106356413
N-(4-chlorobutan-2-yl)-5-fluoro-2-methylbenzenesulfonamide
CID 83178892
N-(1-chloro-3-methylbutan-2-yl)-2,4-dimethylbenzenesulfonamide
CID 79268006
N-(1-amino-4,4-dimethylpentan-3-yl)-4-fluoro-2-methylbenzenesulfonamide
CID 106357466
2,5-difluoro-N-(1-hydroxy-4-methylpentan-3-yl)benzenesulfonamide
CID 71911251
4-fluoro-2-methyl-N-(3-methyl-2-propan-2-ylbutyl)benzenesulfonamide
CID 102913112
4-fluoro-2-methyl-N-(3-oxopentan-2-yl)benzenesulfonamide
CID 64994107
N-(1-bromo-3-methylbutan-2-yl)-2,4-difluorobenzenesulfonamide
CID 114294704
4-fluoro-N-[(2S)-1-hydroxybutan-2-yl]-2-methylbenzenesulfonamide
CID 93084017
N-(6-chlorohexyl)-4-fluoro-2-methylbenzenesulfonamide
CID 114008823
N-(1-cyanobutyl)-4-fluoro-2-methylbenzenesulfonamide
CID 61122459
3-[(4-fluoro-2-methylphenyl)sulfonylamino]butanethioamide
CID 62093527

Frequently Asked Questions

What is the IUPAC name of N-(1-chloro-4-methylpentan-3-yl)-4-fluoro-2-methylbenzenesulfonamide?
The IUPAC name of N-(1-chloro-4-methylpentan-3-yl)-4-fluoro-2-methylbenzenesulfonamide (CID 106356414) is N-(1-chloro-4-methylpentan-3-yl)-4-fluoro-2-methylbenzenesulfonamide.
What is the SMILES notation for N-(1-chloro-4-methylpentan-3-yl)-4-fluoro-2-methylbenzenesulfonamide?
The canonical SMILES for N-(1-chloro-4-methylpentan-3-yl)-4-fluoro-2-methylbenzenesulfonamide is Cc1cc(F)ccc1S(=O)(=O)NC(CCCl)C(C)C.
What is the InChIKey of N-(1-chloro-4-methylpentan-3-yl)-4-fluoro-2-methylbenzenesulfonamide?
The InChIKey is LFORUNWRJIFHHC-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H19ClFNO2S/c1-9(2)12(6-7-14)16-19(17,18)13-5-4-11(15)8-10(13)3/h4-5,8-9,12,16H,6-7H2,1-3H3.
What are the key properties of N-(1-chloro-4-methylpentan-3-yl)-4-fluoro-2-methylbenzenesulfonamide?
N-(1-chloro-4-methylpentan-3-yl)-4-fluoro-2-methylbenzenesulfonamide has a molecular weight of 307.82 g/mol, XLogP of 3.07, 6 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for N-(1-chloro-4-methylpentan-3-yl)-4-fluoro-2-methylbenzenesulfonamide is sourced from PubChem (CID 106356414), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).