N-cyclopentyl-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-3-(trifluoromethyl)benzenesulfonamide

C18H25BF3NO4S — CID 165368859

IUPACN-cyclopentyl-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-3-(trifluoromethyl)benzenesulfonamide
SMILESCC1(C)OB(c2ccc(S(=O)(=O)NC3CCCC3)cc2C(F)(F)F)OC1(C)C
InChIInChI=1S/C18H25BF3NO4S/c1-16(2)17(3,4)27-19(26-16)15-10-9-13(11-14(15)18(20,21)22)28(24,25)23-12-7-5-6-8-12/h9-12,23H,5-8H2,1-4H3
InChIKeyRVXPFEHZNYOLDP-UHFFFAOYSA-N
MW419.27 g/mol
LogP3.23
Rot. Bonds4

About N-cyclopentyl-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-3-(trifluoromethyl)benzenesulfonamide

N-cyclopentyl-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-3-(trifluoromethyl)benzenesulfonamide (PubChem CID 165368859) has the molecular formula C18H25BF3NO4S and a molecular weight of 419.27 g/mol. Its IUPAC name is N-cyclopentyl-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-3-(trifluoromethyl)benzenesulfonamide.

Molecular Properties

Compound NameN-cyclopentyl-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-3-(trifluoromethyl)benzenesulfonamide
PubChem CID165368859
Molecular FormulaC18H25BF3NO4S
Molecular Weight419.27 g/mol
Exact Mass419.15
IUPAC NameN-cyclopentyl-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-3-(trifluoromethyl)benzenesulfonamide
SMILESCC1(C)OB(c2ccc(S(=O)(=O)NC3CCCC3)cc2C(F)(F)F)OC1(C)C
InChIInChI=1S/C18H25BF3NO4S/c1-16(2)17(3,4)27-19(26-16)15-10-9-13(11-14(15)18(20,21)22)28(24,25)23-12-7-5-6-8-12/h9-12,23H,5-8H2,1-4H3
InChIKeyRVXPFEHZNYOLDP-UHFFFAOYSA-N
XLogP3.23
TPSA64.63 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500419.27
LogP ≤ 53.23
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

N-cyclohexyl-4-fluoro-3-(trifluoromethyl)benzenesulfonamide
CID 52746543
4-bromo-N-cyclobutyl-3-(trifluoromethyl)benzenesulfonamide
CID 165368850
N-(oxan-4-yl)-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)benzenesulfonamide
CID 69267301
N-[4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-3-(trifluoromethyl)phenyl]acetamide
CID 171393278
4-(cyclopropylsulfamoyl)-2-(trifluoromethyl)benzoic acid
CID 68756811
N-piperidin-4-yl-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)benzenesulfonamide
CID 131870721
2-[2,4-bis(trifluoromethyl)phenyl]-4,4,5,5-tetramethyl-1,3,2-dioxaborolane;ethane
CID 171507112
4-methyl-N-piperidin-3-yl-3-(trifluoromethyl)benzenesulfonamide
CID 119964145
N-(4-aminocyclohexyl)-4-chloro-3-(trifluoromethyl)benzenesulfonamide;hydrochloride
CID 119970603
N-cyclohexyl-3,4-difluorobenzenesulfonamide
CID 19681091
N-cyclohexyl-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-2-(trifluoromethyl)benzamide
CID 167713480
4-amino-N-cyclopentyl-3-methoxybenzenesulfonamide
CID 81437928

Frequently Asked Questions

What is the IUPAC name of N-cyclopentyl-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-3-(trifluoromethyl)benzenesulfonamide?
The IUPAC name of N-cyclopentyl-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-3-(trifluoromethyl)benzenesulfonamide (CID 165368859) is N-cyclopentyl-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-3-(trifluoromethyl)benzenesulfonamide.
What is the SMILES notation for N-cyclopentyl-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-3-(trifluoromethyl)benzenesulfonamide?
The canonical SMILES for N-cyclopentyl-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-3-(trifluoromethyl)benzenesulfonamide is CC1(C)OB(c2ccc(S(=O)(=O)NC3CCCC3)cc2C(F)(F)F)OC1(C)C.
What is the InChIKey of N-cyclopentyl-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-3-(trifluoromethyl)benzenesulfonamide?
The InChIKey is RVXPFEHZNYOLDP-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H25BF3NO4S/c1-16(2)17(3,4)27-19(26-16)15-10-9-13(11-14(15)18(20,21)22)28(24,25)23-12-7-5-6-8-12/h9-12,23H,5-8H2,1-4H3.
What are the key properties of N-cyclopentyl-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-3-(trifluoromethyl)benzenesulfonamide?
N-cyclopentyl-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-3-(trifluoromethyl)benzenesulfonamide has a molecular weight of 419.27 g/mol, XLogP of 3.23, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-cyclopentyl-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-3-(trifluoromethyl)benzenesulfonamide is sourced from PubChem (CID 165368859), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).