5-chloro-4-(cyclopentylmethoxy)-2-fluoro-N-[4-(pyrimidin-5-ylmethoxy)phenyl]sulfonylbenzamide

C24H23ClFN3O5S — CID 167488653

IUPAC5-chloro-4-(cyclopentylmethoxy)-2-fluoro-N-[4-(pyrimidin-5-ylmethoxy)phenyl]sulfonylbenzamide
SMILESO=C(NS(=O)(=O)c1ccc(OCc2cncnc2)cc1)c1cc(Cl)c(OCC2CCCC2)cc1F
InChIInChI=1S/C24H23ClFN3O5S/c25-21-9-20(22(26)10-23(21)34-13-16-3-1-2-4-16)24(30)29-35(31,32)19-7-5-18(6-8-19)33-14-17-11-27-15-28-12-17/h5-12,15-16H,1-4,13-14H2,(H,29,30)
InChIKeyPNBKFAOKPFMPIP-UHFFFAOYSA-N
MW519.98 g/mol
LogP4.54
Rot. Bonds9

About 5-chloro-4-(cyclopentylmethoxy)-2-fluoro-N-[4-(pyrimidin-5-ylmethoxy)phenyl]sulfonylbenzamide

5-chloro-4-(cyclopentylmethoxy)-2-fluoro-N-[4-(pyrimidin-5-ylmethoxy)phenyl]sulfonylbenzamide (PubChem CID 167488653) has the molecular formula C24H23ClFN3O5S and a molecular weight of 519.98 g/mol. Its IUPAC name is 5-chloro-4-(cyclopentylmethoxy)-2-fluoro-N-[4-(pyrimidin-5-ylmethoxy)phenyl]sulfonylbenzamide.

Molecular Properties

Compound Name5-chloro-4-(cyclopentylmethoxy)-2-fluoro-N-[4-(pyrimidin-5-ylmethoxy)phenyl]sulfonylbenzamide
PubChem CID167488653
Molecular FormulaC24H23ClFN3O5S
Molecular Weight519.98 g/mol
Exact Mass519.10
IUPAC Name5-chloro-4-(cyclopentylmethoxy)-2-fluoro-N-[4-(pyrimidin-5-ylmethoxy)phenyl]sulfonylbenzamide
SMILESO=C(NS(=O)(=O)c1ccc(OCc2cncnc2)cc1)c1cc(Cl)c(OCC2CCCC2)cc1F
InChIInChI=1S/C24H23ClFN3O5S/c25-21-9-20(22(26)10-23(21)34-13-16-3-1-2-4-16)24(30)29-35(31,32)19-7-5-18(6-8-19)33-14-17-11-27-15-28-12-17/h5-12,15-16H,1-4,13-14H2,(H,29,30)
InChIKeyPNBKFAOKPFMPIP-UHFFFAOYSA-N
XLogP4.54
TPSA107.48 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds9
Heavy Atoms35
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500519.98
LogP ≤ 54.54
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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Related Compounds

5-chloro-4-(cyclopentylmethoxy)-2-fluoro-N-[4-[(1-methylpyrazol-4-yl)methoxy]phenyl]sulfonylbenzamide
CID 167488828
5-chloro-4-(cyclopentylmethoxy)-N-[4-[(3,5-dimethoxyphenyl)methoxy]phenyl]sulfonyl-2-fluorobenzamide
CID 167488521
5-chloro-4-(cyclopentylmethoxy)-2-fluoro-N-[4-[(3-methoxyphenyl)methoxy]phenyl]sulfonylbenzamide
CID 167488646
tert-butyl (3S)-3-[4-[[5-chloro-4-(cyclopentylmethoxy)-2-fluorobenzoyl]sulfamoyl]phenoxy]pyrrolidine-1-carboxylate
CID 167488605
5-chloro-4-(cyclopentylmethoxy)-2-fluoro-N-[[(2S)-2-methyl-2,3-dihydro-1-benzofuran-5-yl]sulfonyl]benzamide
CID 167488773
5-chloro-4-(cyclopentylmethoxy)-2-fluoro-N-piperidin-4-ylsulfonylbenzamide
CID 167488669
N-[[(3aR,6aS)-3,3a,4,5,6,6a-hexahydro-2H-cyclopenta[b]pyrrol-1-yl]sulfonyl]-5-chloro-4-(cyclopentylmethoxy)-2-fluorobenzamide
CID 167488713
N-[3-(aminomethyl)pyrrolidin-1-yl]sulfonyl-5-chloro-4-(cyclopentylmethoxy)-2-fluorobenzamide
CID 171761882
5-chloro-4-(cyclopentylmethoxy)-2-fluoro-N-(1,3-oxazinan-3-ylsulfonyl)benzamide
CID 175616364
5-chloro-2-fluoro-N-methylsulfonyl-4-(oxan-4-ylmethoxy)benzamide
CID 171343351
5-chloro-N-(dimethylsulfamoyl)-2-fluoro-4-(spiro[3.5]nonan-7-ylmethoxy)benzamide
CID 86702851
5-chloro-4-(cyclopentylmethoxy)-2-fluoro-N-[3-[(3R)-pyrrolidin-3-yl]oxyazetidin-1-yl]sulfonylbenzamide
CID 167488867

Frequently Asked Questions

What is the IUPAC name of 5-chloro-4-(cyclopentylmethoxy)-2-fluoro-N-[4-(pyrimidin-5-ylmethoxy)phenyl]sulfonylbenzamide?
The IUPAC name of 5-chloro-4-(cyclopentylmethoxy)-2-fluoro-N-[4-(pyrimidin-5-ylmethoxy)phenyl]sulfonylbenzamide (CID 167488653) is 5-chloro-4-(cyclopentylmethoxy)-2-fluoro-N-[4-(pyrimidin-5-ylmethoxy)phenyl]sulfonylbenzamide.
What is the SMILES notation for 5-chloro-4-(cyclopentylmethoxy)-2-fluoro-N-[4-(pyrimidin-5-ylmethoxy)phenyl]sulfonylbenzamide?
The canonical SMILES for 5-chloro-4-(cyclopentylmethoxy)-2-fluoro-N-[4-(pyrimidin-5-ylmethoxy)phenyl]sulfonylbenzamide is O=C(NS(=O)(=O)c1ccc(OCc2cncnc2)cc1)c1cc(Cl)c(OCC2CCCC2)cc1F.
What is the InChIKey of 5-chloro-4-(cyclopentylmethoxy)-2-fluoro-N-[4-(pyrimidin-5-ylmethoxy)phenyl]sulfonylbenzamide?
The InChIKey is PNBKFAOKPFMPIP-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H23ClFN3O5S/c25-21-9-20(22(26)10-23(21)34-13-16-3-1-2-4-16)24(30)29-35(31,32)19-7-5-18(6-8-19)33-14-17-11-27-15-28-12-17/h5-12,15-16H,1-4,13-14H2,(H,29,30).
What are the key properties of 5-chloro-4-(cyclopentylmethoxy)-2-fluoro-N-[4-(pyrimidin-5-ylmethoxy)phenyl]sulfonylbenzamide?
5-chloro-4-(cyclopentylmethoxy)-2-fluoro-N-[4-(pyrimidin-5-ylmethoxy)phenyl]sulfonylbenzamide has a molecular weight of 519.98 g/mol, XLogP of 4.54, 9 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 5-chloro-4-(cyclopentylmethoxy)-2-fluoro-N-[4-(pyrimidin-5-ylmethoxy)phenyl]sulfonylbenzamide is sourced from PubChem (CID 167488653), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).