4-[[1-(4-bromo-3-chloro-N-hydroxyanilino)sulfanylpiperidin-4-yl]methoxy]-5-cyclopropyl-2-fluoro-N-methylsulfanylbenzamide

C23H26BrClFN3O3S2 — CID 144850037

IUPAC4-[[1-(4-bromo-3-chloro-N-hydroxyanilino)sulfanylpiperidin-4-yl]methoxy]-5-cyclopropyl-2-fluoro-N-methylsulfanylbenzamide
SMILESCSNC(=O)c1cc(C2CC2)c(OCC2CCN(SN(O)c3ccc(Br)c(Cl)c3)CC2)cc1F
InChIInChI=1S/C23H26BrClFN3O3S2/c1-33-27-23(30)18-11-17(15-2-3-15)22(12-21(18)26)32-13-14-6-8-28(9-7-14)34-29(31)16-4-5-19(24)20(25)10-16/h4-5,10-12,14-15,31H,2-3,6-9,13H2,1H3,(H,27,30)
InChIKeyVCGJPRUTQLYYTA-UHFFFAOYSA-N
MW590.97 g/mol
LogP6.68
Rot. Bonds9

About 4-[[1-(4-bromo-3-chloro-N-hydroxyanilino)sulfanylpiperidin-4-yl]methoxy]-5-cyclopropyl-2-fluoro-N-methylsulfanylbenzamide

4-[[1-(4-bromo-3-chloro-N-hydroxyanilino)sulfanylpiperidin-4-yl]methoxy]-5-cyclopropyl-2-fluoro-N-methylsulfanylbenzamide (PubChem CID 144850037) has the molecular formula C23H26BrClFN3O3S2 and a molecular weight of 590.97 g/mol. Its IUPAC name is 4-[[1-(4-bromo-3-chloro-N-hydroxyanilino)sulfanylpiperidin-4-yl]methoxy]-5-cyclopropyl-2-fluoro-N-methylsulfanylbenzamide.

Molecular Properties

Compound Name4-[[1-(4-bromo-3-chloro-N-hydroxyanilino)sulfanylpiperidin-4-yl]methoxy]-5-cyclopropyl-2-fluoro-N-methylsulfanylbenzamide
PubChem CID144850037
Molecular FormulaC23H26BrClFN3O3S2
Molecular Weight590.97 g/mol
Exact Mass589.03
IUPAC Name4-[[1-(4-bromo-3-chloro-N-hydroxyanilino)sulfanylpiperidin-4-yl]methoxy]-5-cyclopropyl-2-fluoro-N-methylsulfanylbenzamide
SMILESCSNC(=O)c1cc(C2CC2)c(OCC2CCN(SN(O)c3ccc(Br)c(Cl)c3)CC2)cc1F
InChIInChI=1S/C23H26BrClFN3O3S2/c1-33-27-23(30)18-11-17(15-2-3-15)22(12-21(18)26)32-13-14-6-8-28(9-7-14)34-29(31)16-4-5-19(24)20(25)10-16/h4-5,10-12,14-15,31H,2-3,6-9,13H2,1H3,(H,27,30)
InChIKeyVCGJPRUTQLYYTA-UHFFFAOYSA-N
XLogP6.68
TPSA65.04 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds9
Heavy Atoms34
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500590.97
LogP ≤ 56.68
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}, {'alert_name': 'sulphur_nitrogen_single_bond', 'substructure': 'N/A'}

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Related Compounds

5-cyclopropyl-4-[[1-[1-(2,4-dichlorophenyl)-2-methoxyethyl]piperidin-4-yl]methoxy]-2-fluoro-N-methylsulfanylbenzamide;ethane
CID 144850656
4-[[1-[[3-chloro-5-(trifluoromethyl)phenyl]methyl]piperidin-4-yl]methoxy]-5-cyclopropyl-2-fluoro-N-methylsulfanylbenzamide
CID 144849968
5-cyclopropyl-2-fluoro-N-methylsulfanyl-4-[[1-[[2-(trifluoromethyl)phenyl]methyl]piperidin-4-yl]methoxy]benzamide
CID 144849863
4-[[1-[[5-chloro-6-(2,2,2-trifluoroethoxy)-3-pyridinyl]methyl]piperidin-4-yl]methoxy]-5-cyclopropyl-2-fluoro-N-methylsulfanylbenzamide
CID 144850252
5-cyclopropyl-2-fluoro-N-methylsulfanyl-4-[[1-[[1-(trifluoromethyl)cyclopentyl]methyl]piperidin-4-yl]methoxy]benzamide
CID 144850164
5-cyclopropyl-4-[[1-(3,5-dichlorobenzoyl)piperidin-4-yl]methoxy]-2-fluoro-N-methylsulfanylbenzamide;5-cyclopropyl-2-fluoro-N-methylsulfanyl-4-[[1-[2-(trifluoromethyl)benzoyl]piperidin-4-yl]methoxy]benzamide;cyclopropylmethanol
CID 144850214
N-(azetidin-1-ylsulfanyl)-4-[[1-[(2-chloro-4-cyclopropylphenyl)methyl]piperidin-4-yl]methoxy]-5-cyclopropyl-2-fluorobenzamide;4-[[1-[(2-chloro-4-cyclopropylphenyl)methyl]piperidin-4-yl]methoxy]-5-cyclopropyl-N-cyclopropylsulfanyl-2-fluorobenzamide;chloromethane;ethane
CID 144850714
4-[[1-(4-bromo-3-chlorocyclohexa-1,3-dien-1-yl)sulfonylpiperidin-4-yl]methoxy]-5-cyclopropyl-2-fluoro-N-methylsulfonylbenzamide
CID 148938765
N-(azetidin-1-ylsulfanyl)-5-cyclopropyl-4-[[1-[1-(3,5-dichlorophenyl)-2-methoxyethyl]piperidin-4-yl]methoxy]-2-fluorobenzamide
CID 144850421
5-cyclopropyl-2-fluoro-4-[[1-[[4-fluoro-3-(trifluoromethyl)phenyl]methyl]piperidin-4-yl]methoxy]-N'-hydroxy-N'-methylsulfanylbenzohydrazide
CID 144850376
4-[[1-[bis(4-fluorophenyl)methyl]piperidin-4-yl]methoxy]-5-cyclopropyl-N-cyclopropylsulfanyl-2-fluorobenzamide;prop-1-ene
CID 144850262
5-cyclopropyl-4-[[1-[(2,4-dichloro-5-fluorophenyl)methyl]piperidin-4-yl]methoxy]-2-fluoro-N-methylsulfonylbenzamide;2,2,2-trifluoroacetic acid
CID 118110846

Frequently Asked Questions

What is the IUPAC name of 4-[[1-(4-bromo-3-chloro-N-hydroxyanilino)sulfanylpiperidin-4-yl]methoxy]-5-cyclopropyl-2-fluoro-N-methylsulfanylbenzamide?
The IUPAC name of 4-[[1-(4-bromo-3-chloro-N-hydroxyanilino)sulfanylpiperidin-4-yl]methoxy]-5-cyclopropyl-2-fluoro-N-methylsulfanylbenzamide (CID 144850037) is 4-[[1-(4-bromo-3-chloro-N-hydroxyanilino)sulfanylpiperidin-4-yl]methoxy]-5-cyclopropyl-2-fluoro-N-methylsulfanylbenzamide.
What is the SMILES notation for 4-[[1-(4-bromo-3-chloro-N-hydroxyanilino)sulfanylpiperidin-4-yl]methoxy]-5-cyclopropyl-2-fluoro-N-methylsulfanylbenzamide?
The canonical SMILES for 4-[[1-(4-bromo-3-chloro-N-hydroxyanilino)sulfanylpiperidin-4-yl]methoxy]-5-cyclopropyl-2-fluoro-N-methylsulfanylbenzamide is CSNC(=O)c1cc(C2CC2)c(OCC2CCN(SN(O)c3ccc(Br)c(Cl)c3)CC2)cc1F.
What is the InChIKey of 4-[[1-(4-bromo-3-chloro-N-hydroxyanilino)sulfanylpiperidin-4-yl]methoxy]-5-cyclopropyl-2-fluoro-N-methylsulfanylbenzamide?
The InChIKey is VCGJPRUTQLYYTA-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H26BrClFN3O3S2/c1-33-27-23(30)18-11-17(15-2-3-15)22(12-21(18)26)32-13-14-6-8-28(9-7-14)34-29(31)16-4-5-19(24)20(25)10-16/h4-5,10-12,14-15,31H,2-3,6-9,13H2,1H3,(H,27,30).
What are the key properties of 4-[[1-(4-bromo-3-chloro-N-hydroxyanilino)sulfanylpiperidin-4-yl]methoxy]-5-cyclopropyl-2-fluoro-N-methylsulfanylbenzamide?
4-[[1-(4-bromo-3-chloro-N-hydroxyanilino)sulfanylpiperidin-4-yl]methoxy]-5-cyclopropyl-2-fluoro-N-methylsulfanylbenzamide has a molecular weight of 590.97 g/mol, XLogP of 6.68, 9 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[[1-(4-bromo-3-chloro-N-hydroxyanilino)sulfanylpiperidin-4-yl]methoxy]-5-cyclopropyl-2-fluoro-N-methylsulfanylbenzamide is sourced from PubChem (CID 144850037), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).