5-tert-butyl-N-(2,2-difluoro-3-hydroxypropyl)-2-methylbenzenesulfonamide

C14H21F2NO3S — CID 104858895

IUPAC5-tert-butyl-N-(2,2-difluoro-3-hydroxypropyl)-2-methylbenzenesulfonamide
SMILESCc1ccc(C(C)(C)C)cc1S(=O)(=O)NCC(F)(F)CO
InChIInChI=1S/C14H21F2NO3S/c1-10-5-6-11(13(2,3)4)7-12(10)21(19,20)17-8-14(15,16)9-18/h5-7,17-18H,8-9H2,1-4H3
InChIKeyVWDCLJDVYWTYEI-UHFFFAOYSA-N
MW321.39 g/mol
LogP2.20
Rot. Bonds5

About 5-tert-butyl-N-(2,2-difluoro-3-hydroxypropyl)-2-methylbenzenesulfonamide

5-tert-butyl-N-(2,2-difluoro-3-hydroxypropyl)-2-methylbenzenesulfonamide (PubChem CID 104858895) has the molecular formula C14H21F2NO3S and a molecular weight of 321.39 g/mol. Its IUPAC name is 5-tert-butyl-N-(2,2-difluoro-3-hydroxypropyl)-2-methylbenzenesulfonamide.

Molecular Properties

Compound Name5-tert-butyl-N-(2,2-difluoro-3-hydroxypropyl)-2-methylbenzenesulfonamide
PubChem CID104858895
Molecular FormulaC14H21F2NO3S
Molecular Weight321.39 g/mol
Exact Mass321.12
IUPAC Name5-tert-butyl-N-(2,2-difluoro-3-hydroxypropyl)-2-methylbenzenesulfonamide
SMILESCc1ccc(C(C)(C)C)cc1S(=O)(=O)NCC(F)(F)CO
InChIInChI=1S/C14H21F2NO3S/c1-10-5-6-11(13(2,3)4)7-12(10)21(19,20)17-8-14(15,16)9-18/h5-7,17-18H,8-9H2,1-4H3
InChIKeyVWDCLJDVYWTYEI-UHFFFAOYSA-N
XLogP2.20
TPSA66.40 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500321.39
LogP ≤ 52.20
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Related Compounds

5-amino-N-(2,2-difluoro-3-hydroxypropyl)-4-fluoro-2-methylbenzenesulfonamide
CID 106165792
4-amino-N-(2,2-difluoro-3-hydroxypropyl)-3-methylbenzenesulfonamide
CID 106165658
methyl 3-[(5-tert-butyl-2-methylphenyl)sulfonylamino]propanoate
CID 78907308
3-[(5-tert-butyl-2-methylphenyl)sulfonylamino]-2-hydroxypropanoic acid
CID 79027133
3-amino-N-(2,2-difluoro-3-hydroxypropyl)-2,6-dimethylbenzenesulfonamide
CID 106165818
5-[(2,2-difluoro-3-hydroxypropyl)sulfamoyl]-2-methylbenzamide
CID 104858816
4-methyl-3-(2,2,2-trifluoroethylsulfamoyl)benzoic acid
CID 29043972
N-[2-ethyl-2-(hydroxymethyl)butyl]-2,5-dimethylbenzenesulfonamide
CID 103844815
5-tert-butyl-N-(2-hydroxy-3-methoxypropyl)-2-methylbenzenesulfonamide
CID 78967386
3-[(2,2-difluoro-3-hydroxypropyl)sulfamoyl]-5-fluoro-4-methylbenzoic acid
CID 106168720
(2R)-2-[(5-tert-butyl-2-methylphenyl)sulfonylamino]propanoic acid
CID 78972782
N-(3-amino-2,2-difluoropropyl)-5-cyano-2-methylbenzenesulfonamide
CID 114383953

Frequently Asked Questions

What is the IUPAC name of 5-tert-butyl-N-(2,2-difluoro-3-hydroxypropyl)-2-methylbenzenesulfonamide?
The IUPAC name of 5-tert-butyl-N-(2,2-difluoro-3-hydroxypropyl)-2-methylbenzenesulfonamide (CID 104858895) is 5-tert-butyl-N-(2,2-difluoro-3-hydroxypropyl)-2-methylbenzenesulfonamide.
What is the SMILES notation for 5-tert-butyl-N-(2,2-difluoro-3-hydroxypropyl)-2-methylbenzenesulfonamide?
The canonical SMILES for 5-tert-butyl-N-(2,2-difluoro-3-hydroxypropyl)-2-methylbenzenesulfonamide is Cc1ccc(C(C)(C)C)cc1S(=O)(=O)NCC(F)(F)CO.
What is the InChIKey of 5-tert-butyl-N-(2,2-difluoro-3-hydroxypropyl)-2-methylbenzenesulfonamide?
The InChIKey is VWDCLJDVYWTYEI-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H21F2NO3S/c1-10-5-6-11(13(2,3)4)7-12(10)21(19,20)17-8-14(15,16)9-18/h5-7,17-18H,8-9H2,1-4H3.
What are the key properties of 5-tert-butyl-N-(2,2-difluoro-3-hydroxypropyl)-2-methylbenzenesulfonamide?
5-tert-butyl-N-(2,2-difluoro-3-hydroxypropyl)-2-methylbenzenesulfonamide has a molecular weight of 321.39 g/mol, XLogP of 2.20, 5 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 5-tert-butyl-N-(2,2-difluoro-3-hydroxypropyl)-2-methylbenzenesulfonamide is sourced from PubChem (CID 104858895), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).