benzyl 1-[[4-(4-fluorophenyl)phenyl]sulfonyl-(3-methoxy-3-oxopropyl)amino]cyclopentane-1-carboxylate

C29H30FNO6S — CID 15480012

IUPACbenzyl 1-[[4-(4-fluorophenyl)phenyl]sulfonyl-(3-methoxy-3-oxopropyl)amino]cyclopentane-1-carboxylate
SMILESCOC(=O)CCN(C1(C(=O)OCc2ccccc2)CCCC1)S(=O)(=O)c1ccc(-c2ccc(F)cc2)cc1
InChIInChI=1S/C29H30FNO6S/c1-36-27(32)17-20-31(29(18-5-6-19-29)28(33)37-21-22-7-3-2-4-8-22)38(34,35)26-15-11-24(12-16-26)23-9-13-25(30)14-10-23/h2-4,7-16H,5-6,17-21H2,1H3
InChIKeyYJKFFNZEDHVWQE-UHFFFAOYSA-N
MW539.63 g/mol
LogP5.10
Rot. Bonds10

About benzyl 1-[[4-(4-fluorophenyl)phenyl]sulfonyl-(3-methoxy-3-oxopropyl)amino]cyclopentane-1-carboxylate

benzyl 1-[[4-(4-fluorophenyl)phenyl]sulfonyl-(3-methoxy-3-oxopropyl)amino]cyclopentane-1-carboxylate (PubChem CID 15480012) has the molecular formula C29H30FNO6S and a molecular weight of 539.63 g/mol. Its IUPAC name is benzyl 1-[[4-(4-fluorophenyl)phenyl]sulfonyl-(3-methoxy-3-oxopropyl)amino]cyclopentane-1-carboxylate.

Molecular Properties

Compound Namebenzyl 1-[[4-(4-fluorophenyl)phenyl]sulfonyl-(3-methoxy-3-oxopropyl)amino]cyclopentane-1-carboxylate
PubChem CID15480012
Molecular FormulaC29H30FNO6S
Molecular Weight539.63 g/mol
Exact Mass539.18
IUPAC Namebenzyl 1-[[4-(4-fluorophenyl)phenyl]sulfonyl-(3-methoxy-3-oxopropyl)amino]cyclopentane-1-carboxylate
SMILESCOC(=O)CCN(C1(C(=O)OCc2ccccc2)CCCC1)S(=O)(=O)c1ccc(-c2ccc(F)cc2)cc1
InChIInChI=1S/C29H30FNO6S/c1-36-27(32)17-20-31(29(18-5-6-19-29)28(33)37-21-22-7-3-2-4-8-22)38(34,35)26-15-11-24(12-16-26)23-9-13-25(30)14-10-23/h2-4,7-16H,5-6,17-21H2,1H3
InChIKeyYJKFFNZEDHVWQE-UHFFFAOYSA-N
XLogP5.10
TPSA89.98 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds10
Heavy Atoms38
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500539.63
LogP ≤ 55.10
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of benzyl 1-[[4-(4-fluorophenyl)phenyl]sulfonyl-(3-methoxy-3-oxopropyl)amino]cyclopentane-1-carboxylate?
The IUPAC name of benzyl 1-[[4-(4-fluorophenyl)phenyl]sulfonyl-(3-methoxy-3-oxopropyl)amino]cyclopentane-1-carboxylate (CID 15480012) is benzyl 1-[[4-(4-fluorophenyl)phenyl]sulfonyl-(3-methoxy-3-oxopropyl)amino]cyclopentane-1-carboxylate.
What is the SMILES notation for benzyl 1-[[4-(4-fluorophenyl)phenyl]sulfonyl-(3-methoxy-3-oxopropyl)amino]cyclopentane-1-carboxylate?
The canonical SMILES for benzyl 1-[[4-(4-fluorophenyl)phenyl]sulfonyl-(3-methoxy-3-oxopropyl)amino]cyclopentane-1-carboxylate is COC(=O)CCN(C1(C(=O)OCc2ccccc2)CCCC1)S(=O)(=O)c1ccc(-c2ccc(F)cc2)cc1.
What is the InChIKey of benzyl 1-[[4-(4-fluorophenyl)phenyl]sulfonyl-(3-methoxy-3-oxopropyl)amino]cyclopentane-1-carboxylate?
The InChIKey is YJKFFNZEDHVWQE-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H30FNO6S/c1-36-27(32)17-20-31(29(18-5-6-19-29)28(33)37-21-22-7-3-2-4-8-22)38(34,35)26-15-11-24(12-16-26)23-9-13-25(30)14-10-23/h2-4,7-16H,5-6,17-21H2,1H3.
What are the key properties of benzyl 1-[[4-(4-fluorophenyl)phenyl]sulfonyl-(3-methoxy-3-oxopropyl)amino]cyclopentane-1-carboxylate?
benzyl 1-[[4-(4-fluorophenyl)phenyl]sulfonyl-(3-methoxy-3-oxopropyl)amino]cyclopentane-1-carboxylate has a molecular weight of 539.63 g/mol, XLogP of 5.10, 10 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for benzyl 1-[[4-(4-fluorophenyl)phenyl]sulfonyl-(3-methoxy-3-oxopropyl)amino]cyclopentane-1-carboxylate is sourced from PubChem (CID 15480012), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).