N-[5-chloro-2-fluoro-3-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]cyclopentanesulfonamide

C17H24BClFNO4S — CID 172570346

IUPACN-[5-chloro-2-fluoro-3-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]cyclopentanesulfonamide
SMILESCC1(C)OB(c2cc(Cl)cc(NS(=O)(=O)C3CCCC3)c2F)OC1(C)C
InChIInChI=1S/C17H24BClFNO4S/c1-16(2)17(3,4)25-18(24-16)13-9-11(19)10-14(15(13)20)21-26(22,23)12-7-5-6-8-12/h9-10,12,21H,5-8H2,1-4H3
InChIKeyVZNYPUVKIGNXMS-UHFFFAOYSA-N
MW403.71 g/mol
LogP3.46
Rot. Bonds4

About N-[5-chloro-2-fluoro-3-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]cyclopentanesulfonamide

N-[5-chloro-2-fluoro-3-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]cyclopentanesulfonamide (PubChem CID 172570346) has the molecular formula C17H24BClFNO4S and a molecular weight of 403.71 g/mol. Its IUPAC name is N-[5-chloro-2-fluoro-3-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]cyclopentanesulfonamide.

Molecular Properties

Compound NameN-[5-chloro-2-fluoro-3-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]cyclopentanesulfonamide
PubChem CID172570346
Molecular FormulaC17H24BClFNO4S
Molecular Weight403.71 g/mol
Exact Mass403.12
IUPAC NameN-[5-chloro-2-fluoro-3-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]cyclopentanesulfonamide
SMILESCC1(C)OB(c2cc(Cl)cc(NS(=O)(=O)C3CCCC3)c2F)OC1(C)C
InChIInChI=1S/C17H24BClFNO4S/c1-16(2)17(3,4)25-18(24-16)13-9-11(19)10-14(15(13)20)21-26(22,23)12-7-5-6-8-12/h9-10,12,21H,5-8H2,1-4H3
InChIKeyVZNYPUVKIGNXMS-UHFFFAOYSA-N
XLogP3.46
TPSA64.63 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500403.71
LogP ≤ 53.46
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

5-chloro-2-fluoro-3-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)aniline
CID 57416219
4-chloro-2-(cyclopentylsulfonylamino)-N'-hydroxybenzenecarboximidamide
CID 105361632
N-(5-fluoro-2-hydroxyphenyl)cyclopentanesulfonamide
CID 105361240
2-[5-chloro-2-(cyclopropylmethoxy)phenyl]-4,4,5,5-tetramethyl-1,3,2-dioxaborolane
CID 155817777
1,1-difluoro-N-[2-fluoro-3-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]methanesulfonamide
CID 164658412
N-(5-fluoro-2-hydroxyphenyl)cyclohexanesulfonamide
CID 64795142
N-(2-bromo-4-fluorophenyl)cyclohexanesulfonamide
CID 61066206
4-(cyclopentylsulfonylamino)-3,5-difluorobenzenesulfonyl chloride
CID 105361039
N-[2-(2,4-dimethylanilino)-3,4-difluorophenyl]cyclohexanesulfonamide
CID 143758056
N-[3-[1-(4-amino-2,6-difluorophenyl)-3-pyridin-4-ylpyrazol-4-yl]-5-chloro-2-fluorophenyl]cyclopentanesulfonamide
CID 172570328
N-[5-chloro-3-[1-(2,6-difluoro-4-iodophenyl)-3-pyridin-4-ylpyrazol-4-yl]-2-fluorophenyl]cyclopentanesulfonamide
CID 178178735
(3R)-N-[2,4-difluoro-3-[5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-1H-pyrrolo[2,3-b]pyridine-3-carbonyl]phenyl]-3-fluorocyclopentane-1-sulfonamide
CID 153486037

Frequently Asked Questions

What is the IUPAC name of N-[5-chloro-2-fluoro-3-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]cyclopentanesulfonamide?
The IUPAC name of N-[5-chloro-2-fluoro-3-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]cyclopentanesulfonamide (CID 172570346) is N-[5-chloro-2-fluoro-3-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]cyclopentanesulfonamide.
What is the SMILES notation for N-[5-chloro-2-fluoro-3-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]cyclopentanesulfonamide?
The canonical SMILES for N-[5-chloro-2-fluoro-3-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]cyclopentanesulfonamide is CC1(C)OB(c2cc(Cl)cc(NS(=O)(=O)C3CCCC3)c2F)OC1(C)C.
What is the InChIKey of N-[5-chloro-2-fluoro-3-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]cyclopentanesulfonamide?
The InChIKey is VZNYPUVKIGNXMS-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H24BClFNO4S/c1-16(2)17(3,4)25-18(24-16)13-9-11(19)10-14(15(13)20)21-26(22,23)12-7-5-6-8-12/h9-10,12,21H,5-8H2,1-4H3.
What are the key properties of N-[5-chloro-2-fluoro-3-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]cyclopentanesulfonamide?
N-[5-chloro-2-fluoro-3-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]cyclopentanesulfonamide has a molecular weight of 403.71 g/mol, XLogP of 3.46, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-[5-chloro-2-fluoro-3-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]cyclopentanesulfonamide is sourced from PubChem (CID 172570346), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).