N-(3,3-difluoro-2-hydroxypropyl)-2,3,4,5,6-pentamethylbenzenesulfonamide

C14H21F2NO3S — CID 103836765

IUPACN-(3,3-difluoro-2-hydroxypropyl)-2,3,4,5,6-pentamethylbenzenesulfonamide
SMILESCc1c(C)c(C)c(S(=O)(=O)NCC(O)C(F)F)c(C)c1C
InChIInChI=1S/C14H21F2NO3S/c1-7-8(2)10(4)13(11(5)9(7)3)21(19,20)17-6-12(18)14(15)16/h12,14,17-18H,6H2,1-5H3
InChIKeyQXTRPIBMZFTVLN-UHFFFAOYSA-N
MW321.39 g/mol
LogP2.13
Rot. Bonds5

About N-(3,3-difluoro-2-hydroxypropyl)-2,3,4,5,6-pentamethylbenzenesulfonamide

N-(3,3-difluoro-2-hydroxypropyl)-2,3,4,5,6-pentamethylbenzenesulfonamide (PubChem CID 103836765) has the molecular formula C14H21F2NO3S and a molecular weight of 321.39 g/mol. Its IUPAC name is N-(3,3-difluoro-2-hydroxypropyl)-2,3,4,5,6-pentamethylbenzenesulfonamide.

Molecular Properties

Compound NameN-(3,3-difluoro-2-hydroxypropyl)-2,3,4,5,6-pentamethylbenzenesulfonamide
PubChem CID103836765
Molecular FormulaC14H21F2NO3S
Molecular Weight321.39 g/mol
Exact Mass321.12
IUPAC NameN-(3,3-difluoro-2-hydroxypropyl)-2,3,4,5,6-pentamethylbenzenesulfonamide
SMILESCc1c(C)c(C)c(S(=O)(=O)NCC(O)C(F)F)c(C)c1C
InChIInChI=1S/C14H21F2NO3S/c1-7-8(2)10(4)13(11(5)9(7)3)21(19,20)17-6-12(18)14(15)16/h12,14,17-18H,6H2,1-5H3
InChIKeyQXTRPIBMZFTVLN-UHFFFAOYSA-N
XLogP2.13
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 ≤ 52.13
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of N-(3,3-difluoro-2-hydroxypropyl)-2,3,4,5,6-pentamethylbenzenesulfonamide?
The IUPAC name of N-(3,3-difluoro-2-hydroxypropyl)-2,3,4,5,6-pentamethylbenzenesulfonamide (CID 103836765) is N-(3,3-difluoro-2-hydroxypropyl)-2,3,4,5,6-pentamethylbenzenesulfonamide.
What is the SMILES notation for N-(3,3-difluoro-2-hydroxypropyl)-2,3,4,5,6-pentamethylbenzenesulfonamide?
The canonical SMILES for N-(3,3-difluoro-2-hydroxypropyl)-2,3,4,5,6-pentamethylbenzenesulfonamide is Cc1c(C)c(C)c(S(=O)(=O)NCC(O)C(F)F)c(C)c1C.
What is the InChIKey of N-(3,3-difluoro-2-hydroxypropyl)-2,3,4,5,6-pentamethylbenzenesulfonamide?
The InChIKey is QXTRPIBMZFTVLN-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H21F2NO3S/c1-7-8(2)10(4)13(11(5)9(7)3)21(19,20)17-6-12(18)14(15)16/h12,14,17-18H,6H2,1-5H3.
What are the key properties of N-(3,3-difluoro-2-hydroxypropyl)-2,3,4,5,6-pentamethylbenzenesulfonamide?
N-(3,3-difluoro-2-hydroxypropyl)-2,3,4,5,6-pentamethylbenzenesulfonamide has a molecular weight of 321.39 g/mol, XLogP of 2.13, 5 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-(3,3-difluoro-2-hydroxypropyl)-2,3,4,5,6-pentamethylbenzenesulfonamide is sourced from PubChem (CID 103836765), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).