methyl 4-[4-[1-[(4-chlorophenyl)sulfonylamino]-6,6,6-trifluoro-5-methylhexyl]phenyl]butanoate

C24H29ClF3NO4S — CID 67579170

IUPACmethyl 4-[4-[1-[(4-chlorophenyl)sulfonylamino]-6,6,6-trifluoro-5-methylhexyl]phenyl]butanoate
SMILESCOC(=O)CCCc1ccc(C(CCCC(C)C(F)(F)F)NS(=O)(=O)c2ccc(Cl)cc2)cc1
InChIInChI=1S/C24H29ClF3NO4S/c1-17(24(26,27)28)5-3-7-22(29-34(31,32)21-15-13-20(25)14-16-21)19-11-9-18(10-12-19)6-4-8-23(30)33-2/h9-17,22,29H,3-8H2,1-2H3
InChIKeyOQIAMWHSFQGPQR-UHFFFAOYSA-N
MW520.01 g/mol
LogP6.22
Rot. Bonds12

About methyl 4-[4-[1-[(4-chlorophenyl)sulfonylamino]-6,6,6-trifluoro-5-methylhexyl]phenyl]butanoate

methyl 4-[4-[1-[(4-chlorophenyl)sulfonylamino]-6,6,6-trifluoro-5-methylhexyl]phenyl]butanoate (PubChem CID 67579170) has the molecular formula C24H29ClF3NO4S and a molecular weight of 520.01 g/mol. Its IUPAC name is methyl 4-[4-[1-[(4-chlorophenyl)sulfonylamino]-6,6,6-trifluoro-5-methylhexyl]phenyl]butanoate.

Molecular Properties

Compound Namemethyl 4-[4-[1-[(4-chlorophenyl)sulfonylamino]-6,6,6-trifluoro-5-methylhexyl]phenyl]butanoate
PubChem CID67579170
Molecular FormulaC24H29ClF3NO4S
Molecular Weight520.01 g/mol
Exact Mass519.15
IUPAC Namemethyl 4-[4-[1-[(4-chlorophenyl)sulfonylamino]-6,6,6-trifluoro-5-methylhexyl]phenyl]butanoate
SMILESCOC(=O)CCCc1ccc(C(CCCC(C)C(F)(F)F)NS(=O)(=O)c2ccc(Cl)cc2)cc1
InChIInChI=1S/C24H29ClF3NO4S/c1-17(24(26,27)28)5-3-7-22(29-34(31,32)21-15-13-20(25)14-16-21)19-11-9-18(10-12-19)6-4-8-23(30)33-2/h9-17,22,29H,3-8H2,1-2H3
InChIKeyOQIAMWHSFQGPQR-UHFFFAOYSA-N
XLogP6.22
TPSA72.47 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds12
Heavy Atoms34
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500520.01
LogP ≤ 56.22
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of methyl 4-[4-[1-[(4-chlorophenyl)sulfonylamino]-6,6,6-trifluoro-5-methylhexyl]phenyl]butanoate?
The IUPAC name of methyl 4-[4-[1-[(4-chlorophenyl)sulfonylamino]-6,6,6-trifluoro-5-methylhexyl]phenyl]butanoate (CID 67579170) is methyl 4-[4-[1-[(4-chlorophenyl)sulfonylamino]-6,6,6-trifluoro-5-methylhexyl]phenyl]butanoate.
What is the SMILES notation for methyl 4-[4-[1-[(4-chlorophenyl)sulfonylamino]-6,6,6-trifluoro-5-methylhexyl]phenyl]butanoate?
The canonical SMILES for methyl 4-[4-[1-[(4-chlorophenyl)sulfonylamino]-6,6,6-trifluoro-5-methylhexyl]phenyl]butanoate is COC(=O)CCCc1ccc(C(CCCC(C)C(F)(F)F)NS(=O)(=O)c2ccc(Cl)cc2)cc1.
What is the InChIKey of methyl 4-[4-[1-[(4-chlorophenyl)sulfonylamino]-6,6,6-trifluoro-5-methylhexyl]phenyl]butanoate?
The InChIKey is OQIAMWHSFQGPQR-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H29ClF3NO4S/c1-17(24(26,27)28)5-3-7-22(29-34(31,32)21-15-13-20(25)14-16-21)19-11-9-18(10-12-19)6-4-8-23(30)33-2/h9-17,22,29H,3-8H2,1-2H3.
What are the key properties of methyl 4-[4-[1-[(4-chlorophenyl)sulfonylamino]-6,6,6-trifluoro-5-methylhexyl]phenyl]butanoate?
methyl 4-[4-[1-[(4-chlorophenyl)sulfonylamino]-6,6,6-trifluoro-5-methylhexyl]phenyl]butanoate has a molecular weight of 520.01 g/mol, XLogP of 6.22, 12 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 4-[4-[1-[(4-chlorophenyl)sulfonylamino]-6,6,6-trifluoro-5-methylhexyl]phenyl]butanoate is sourced from PubChem (CID 67579170), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).