N-butyl-3-(1,1-difluoroethyl)-5-methylbenzenesulfonamide

C13H19F2NO2S — CID 154552104

IUPACN-butyl-3-(1,1-difluoroethyl)-5-methylbenzenesulfonamide
SMILESCCCCNS(=O)(=O)c1cc(C)cc(C(C)(F)F)c1
InChIInChI=1S/C13H19F2NO2S/c1-4-5-6-16-19(17,18)12-8-10(2)7-11(9-12)13(3,14)15/h7-9,16H,4-6H2,1-3H3
InChIKeyHXROHDCJKMYYKP-UHFFFAOYSA-N
MW291.36 g/mol
LogP3.19
Rot. Bonds6

About N-butyl-3-(1,1-difluoroethyl)-5-methylbenzenesulfonamide

N-butyl-3-(1,1-difluoroethyl)-5-methylbenzenesulfonamide (PubChem CID 154552104) has the molecular formula C13H19F2NO2S and a molecular weight of 291.36 g/mol. Its IUPAC name is N-butyl-3-(1,1-difluoroethyl)-5-methylbenzenesulfonamide.

Molecular Properties

Compound NameN-butyl-3-(1,1-difluoroethyl)-5-methylbenzenesulfonamide
PubChem CID154552104
Molecular FormulaC13H19F2NO2S
Molecular Weight291.36 g/mol
Exact Mass291.11
IUPAC NameN-butyl-3-(1,1-difluoroethyl)-5-methylbenzenesulfonamide
SMILESCCCCNS(=O)(=O)c1cc(C)cc(C(C)(F)F)c1
InChIInChI=1S/C13H19F2NO2S/c1-4-5-6-16-19(17,18)12-8-10(2)7-11(9-12)13(3,14)15/h7-9,16H,4-6H2,1-3H3
InChIKeyHXROHDCJKMYYKP-UHFFFAOYSA-N
XLogP3.19
TPSA46.17 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds6
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500291.36
LogP ≤ 53.19
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

3-amino-5-methyl-N-pentylbenzenesulfonamide
CID 43256263
N-(3-aminopropyl)-3,5-dimethylbenzenesulfonamide
CID 60777976
N-dodecyl-3-(trifluoromethyl)benzenesulfonamide
CID 23358572
N-octyl-3-(trifluoromethyl)benzenesulfonamide
CID 67803477
3-amino-N-butyl-5-fluoro-4-methylbenzenesulfonamide
CID 116791407
N-(3-aminopropyl)-3-fluoro-5-methylbenzenesulfonamide;hydrochloride
CID 86780635
3-amino-5-fluoro-N-hexyl-4-methylbenzenesulfonamide
CID 116791617
N-[3-(butylamino)propyl]-3-methylbenzenesulfonamide
CID 155203443
N-butyl-2,5-dimethylbenzenesulfonamide
CID 2414109
5-amino-1-N,3-N-didodecylbenzene-1,3-disulfonamide
CID 91728635
7-[(3,5-dimethylphenyl)sulfonylamino]heptanoic acid
CID 60640044
N-[2-[[3,5-bis(trifluoromethyl)phenyl]sulfonylamino]ethyl]-3,5-bis(trifluoromethyl)benzenesulfonamide
CID 2804037

Frequently Asked Questions

What is the IUPAC name of N-butyl-3-(1,1-difluoroethyl)-5-methylbenzenesulfonamide?
The IUPAC name of N-butyl-3-(1,1-difluoroethyl)-5-methylbenzenesulfonamide (CID 154552104) is N-butyl-3-(1,1-difluoroethyl)-5-methylbenzenesulfonamide.
What is the SMILES notation for N-butyl-3-(1,1-difluoroethyl)-5-methylbenzenesulfonamide?
The canonical SMILES for N-butyl-3-(1,1-difluoroethyl)-5-methylbenzenesulfonamide is CCCCNS(=O)(=O)c1cc(C)cc(C(C)(F)F)c1.
What is the InChIKey of N-butyl-3-(1,1-difluoroethyl)-5-methylbenzenesulfonamide?
The InChIKey is HXROHDCJKMYYKP-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H19F2NO2S/c1-4-5-6-16-19(17,18)12-8-10(2)7-11(9-12)13(3,14)15/h7-9,16H,4-6H2,1-3H3.
What are the key properties of N-butyl-3-(1,1-difluoroethyl)-5-methylbenzenesulfonamide?
N-butyl-3-(1,1-difluoroethyl)-5-methylbenzenesulfonamide has a molecular weight of 291.36 g/mol, XLogP of 3.19, 6 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for N-butyl-3-(1,1-difluoroethyl)-5-methylbenzenesulfonamide is sourced from PubChem (CID 154552104), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).