5-chloro-4-(cyclopentylmethoxy)-N-[4-[(3,5-dimethoxyphenyl)methoxy]phenyl]sulfonyl-2-fluorobenzamide

C28H29ClFNO7S — CID 167488521

IUPAC5-chloro-4-(cyclopentylmethoxy)-N-[4-[(3,5-dimethoxyphenyl)methoxy]phenyl]sulfonyl-2-fluorobenzamide
SMILESCOc1cc(COc2ccc(S(=O)(=O)NC(=O)c3cc(Cl)c(OCC4CCCC4)cc3F)cc2)cc(OC)c1
InChIInChI=1S/C28H29ClFNO7S/c1-35-21-11-19(12-22(13-21)36-2)17-37-20-7-9-23(10-8-20)39(33,34)31-28(32)24-14-25(29)27(15-26(24)30)38-16-18-5-3-4-6-18/h7-15,18H,3-6,16-17H2,1-2H3,(H,31,32)
InChIKeyCCMGUCZOKCNZAE-UHFFFAOYSA-N
MW578.06 g/mol
LogP5.76
Rot. Bonds11

About 5-chloro-4-(cyclopentylmethoxy)-N-[4-[(3,5-dimethoxyphenyl)methoxy]phenyl]sulfonyl-2-fluorobenzamide

5-chloro-4-(cyclopentylmethoxy)-N-[4-[(3,5-dimethoxyphenyl)methoxy]phenyl]sulfonyl-2-fluorobenzamide (PubChem CID 167488521) has the molecular formula C28H29ClFNO7S and a molecular weight of 578.06 g/mol. Its IUPAC name is 5-chloro-4-(cyclopentylmethoxy)-N-[4-[(3,5-dimethoxyphenyl)methoxy]phenyl]sulfonyl-2-fluorobenzamide.

Molecular Properties

Compound Name5-chloro-4-(cyclopentylmethoxy)-N-[4-[(3,5-dimethoxyphenyl)methoxy]phenyl]sulfonyl-2-fluorobenzamide
PubChem CID167488521
Molecular FormulaC28H29ClFNO7S
Molecular Weight578.06 g/mol
Exact Mass577.13
IUPAC Name5-chloro-4-(cyclopentylmethoxy)-N-[4-[(3,5-dimethoxyphenyl)methoxy]phenyl]sulfonyl-2-fluorobenzamide
SMILESCOc1cc(COc2ccc(S(=O)(=O)NC(=O)c3cc(Cl)c(OCC4CCCC4)cc3F)cc2)cc(OC)c1
InChIInChI=1S/C28H29ClFNO7S/c1-35-21-11-19(12-22(13-21)36-2)17-37-20-7-9-23(10-8-20)39(33,34)31-28(32)24-14-25(29)27(15-26(24)30)38-16-18-5-3-4-6-18/h7-15,18H,3-6,16-17H2,1-2H3,(H,31,32)
InChIKeyCCMGUCZOKCNZAE-UHFFFAOYSA-N
XLogP5.76
TPSA100.16 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds11
Heavy Atoms39
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500578.06
LogP ≤ 55.76
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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Related Compounds

5-chloro-4-(cyclopentylmethoxy)-2-fluoro-N-[4-[(3-methoxyphenyl)methoxy]phenyl]sulfonylbenzamide
CID 167488646
5-chloro-4-(cyclopentylmethoxy)-2-fluoro-N-[4-(pyrimidin-5-ylmethoxy)phenyl]sulfonylbenzamide
CID 167488653
5-chloro-4-(cyclopentylmethoxy)-2-fluoro-N-[4-[(1-methylpyrazol-4-yl)methoxy]phenyl]sulfonylbenzamide
CID 167488828
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
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
methyl 2-[[5-chloro-4-(cyclopentylmethoxy)-2-fluorobenzoyl]amino]-2-phenylacetate
CID 167488516
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

Frequently Asked Questions

What is the IUPAC name of 5-chloro-4-(cyclopentylmethoxy)-N-[4-[(3,5-dimethoxyphenyl)methoxy]phenyl]sulfonyl-2-fluorobenzamide?
The IUPAC name of 5-chloro-4-(cyclopentylmethoxy)-N-[4-[(3,5-dimethoxyphenyl)methoxy]phenyl]sulfonyl-2-fluorobenzamide (CID 167488521) is 5-chloro-4-(cyclopentylmethoxy)-N-[4-[(3,5-dimethoxyphenyl)methoxy]phenyl]sulfonyl-2-fluorobenzamide.
What is the SMILES notation for 5-chloro-4-(cyclopentylmethoxy)-N-[4-[(3,5-dimethoxyphenyl)methoxy]phenyl]sulfonyl-2-fluorobenzamide?
The canonical SMILES for 5-chloro-4-(cyclopentylmethoxy)-N-[4-[(3,5-dimethoxyphenyl)methoxy]phenyl]sulfonyl-2-fluorobenzamide is COc1cc(COc2ccc(S(=O)(=O)NC(=O)c3cc(Cl)c(OCC4CCCC4)cc3F)cc2)cc(OC)c1.
What is the InChIKey of 5-chloro-4-(cyclopentylmethoxy)-N-[4-[(3,5-dimethoxyphenyl)methoxy]phenyl]sulfonyl-2-fluorobenzamide?
The InChIKey is CCMGUCZOKCNZAE-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H29ClFNO7S/c1-35-21-11-19(12-22(13-21)36-2)17-37-20-7-9-23(10-8-20)39(33,34)31-28(32)24-14-25(29)27(15-26(24)30)38-16-18-5-3-4-6-18/h7-15,18H,3-6,16-17H2,1-2H3,(H,31,32).
What are the key properties of 5-chloro-4-(cyclopentylmethoxy)-N-[4-[(3,5-dimethoxyphenyl)methoxy]phenyl]sulfonyl-2-fluorobenzamide?
5-chloro-4-(cyclopentylmethoxy)-N-[4-[(3,5-dimethoxyphenyl)methoxy]phenyl]sulfonyl-2-fluorobenzamide has a molecular weight of 578.06 g/mol, XLogP of 5.76, 11 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 5-chloro-4-(cyclopentylmethoxy)-N-[4-[(3,5-dimethoxyphenyl)methoxy]phenyl]sulfonyl-2-fluorobenzamide is sourced from PubChem (CID 167488521), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).