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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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).