5-chloro-4-(cyclopentylmethoxy)-2-fluoro-N-[4-[(3-methoxyphenyl)methoxy]phenyl]sulfonylbenzamide

C27H27ClFNO6S — CID 167488646

IUPAC5-chloro-4-(cyclopentylmethoxy)-2-fluoro-N-[4-[(3-methoxyphenyl)methoxy]phenyl]sulfonylbenzamide
SMILESCOc1cccc(COc2ccc(S(=O)(=O)NC(=O)c3cc(Cl)c(OCC4CCCC4)cc3F)cc2)c1
InChIInChI=1S/C27H27ClFNO6S/c1-34-21-8-4-7-19(13-21)17-35-20-9-11-22(12-10-20)37(32,33)30-27(31)23-14-24(28)26(15-25(23)29)36-16-18-5-2-3-6-18/h4,7-15,18H,2-3,5-6,16-17H2,1H3,(H,30,31)
InChIKeyRUVRVDQTSZRAPV-UHFFFAOYSA-N
MW548.03 g/mol
LogP5.75
Rot. Bonds10

About 5-chloro-4-(cyclopentylmethoxy)-2-fluoro-N-[4-[(3-methoxyphenyl)methoxy]phenyl]sulfonylbenzamide

5-chloro-4-(cyclopentylmethoxy)-2-fluoro-N-[4-[(3-methoxyphenyl)methoxy]phenyl]sulfonylbenzamide (PubChem CID 167488646) has the molecular formula C27H27ClFNO6S and a molecular weight of 548.03 g/mol. Its IUPAC name is 5-chloro-4-(cyclopentylmethoxy)-2-fluoro-N-[4-[(3-methoxyphenyl)methoxy]phenyl]sulfonylbenzamide.

Molecular Properties

Compound Name5-chloro-4-(cyclopentylmethoxy)-2-fluoro-N-[4-[(3-methoxyphenyl)methoxy]phenyl]sulfonylbenzamide
PubChem CID167488646
Molecular FormulaC27H27ClFNO6S
Molecular Weight548.03 g/mol
Exact Mass547.12
IUPAC Name5-chloro-4-(cyclopentylmethoxy)-2-fluoro-N-[4-[(3-methoxyphenyl)methoxy]phenyl]sulfonylbenzamide
SMILESCOc1cccc(COc2ccc(S(=O)(=O)NC(=O)c3cc(Cl)c(OCC4CCCC4)cc3F)cc2)c1
InChIInChI=1S/C27H27ClFNO6S/c1-34-21-8-4-7-19(13-21)17-35-20-9-11-22(12-10-20)37(32,33)30-27(31)23-14-24(28)26(15-25(23)29)36-16-18-5-2-3-6-18/h4,7-15,18H,2-3,5-6,16-17H2,1H3,(H,30,31)
InChIKeyRUVRVDQTSZRAPV-UHFFFAOYSA-N
XLogP5.75
TPSA90.93 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds10
Heavy Atoms37
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500548.03
LogP ≤ 55.75
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Related Compounds

5-chloro-4-(cyclopentylmethoxy)-N-[4-[(3,5-dimethoxyphenyl)methoxy]phenyl]sulfonyl-2-fluorobenzamide
CID 167488521
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
methyl 2-[[5-chloro-4-(cyclopentylmethoxy)-2-fluorobenzoyl]amino]-2-phenylacetate
CID 167488516
5-chloro-4-(cyclopentylmethoxy)-2-fluoro-N-(1,3-oxazinan-3-ylsulfonyl)benzamide
CID 175616364
N-(4-chlorophenyl)sulfonyl-2,4-dimethoxybenzamide
CID 11279720
2-[(3-chlorophenyl)methoxy]-N-(4-fluorophenyl)sulfonylbenzamide
CID 110161776
2-[(3-chlorophenyl)methoxy]-N-(4-chlorophenyl)sulfonylbenzamide
CID 110161772
3-chloro-4-fluoro-N-[[6-[3-(3-methoxyphenyl)propanoyl]-3-pyridinyl]methyl]benzenesulfonamide
CID 147583401

Frequently Asked Questions

What is the IUPAC name of 5-chloro-4-(cyclopentylmethoxy)-2-fluoro-N-[4-[(3-methoxyphenyl)methoxy]phenyl]sulfonylbenzamide?
The IUPAC name of 5-chloro-4-(cyclopentylmethoxy)-2-fluoro-N-[4-[(3-methoxyphenyl)methoxy]phenyl]sulfonylbenzamide (CID 167488646) is 5-chloro-4-(cyclopentylmethoxy)-2-fluoro-N-[4-[(3-methoxyphenyl)methoxy]phenyl]sulfonylbenzamide.
What is the SMILES notation for 5-chloro-4-(cyclopentylmethoxy)-2-fluoro-N-[4-[(3-methoxyphenyl)methoxy]phenyl]sulfonylbenzamide?
The canonical SMILES for 5-chloro-4-(cyclopentylmethoxy)-2-fluoro-N-[4-[(3-methoxyphenyl)methoxy]phenyl]sulfonylbenzamide is COc1cccc(COc2ccc(S(=O)(=O)NC(=O)c3cc(Cl)c(OCC4CCCC4)cc3F)cc2)c1.
What is the InChIKey of 5-chloro-4-(cyclopentylmethoxy)-2-fluoro-N-[4-[(3-methoxyphenyl)methoxy]phenyl]sulfonylbenzamide?
The InChIKey is RUVRVDQTSZRAPV-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H27ClFNO6S/c1-34-21-8-4-7-19(13-21)17-35-20-9-11-22(12-10-20)37(32,33)30-27(31)23-14-24(28)26(15-25(23)29)36-16-18-5-2-3-6-18/h4,7-15,18H,2-3,5-6,16-17H2,1H3,(H,30,31).
What are the key properties of 5-chloro-4-(cyclopentylmethoxy)-2-fluoro-N-[4-[(3-methoxyphenyl)methoxy]phenyl]sulfonylbenzamide?
5-chloro-4-(cyclopentylmethoxy)-2-fluoro-N-[4-[(3-methoxyphenyl)methoxy]phenyl]sulfonylbenzamide has a molecular weight of 548.03 g/mol, XLogP of 5.75, 10 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 5-chloro-4-(cyclopentylmethoxy)-2-fluoro-N-[4-[(3-methoxyphenyl)methoxy]phenyl]sulfonylbenzamide is sourced from PubChem (CID 167488646), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).