methyl 3-ethyl-6-[[4-fluoro-2-[4-(2-methylpyrrolidin-1-yl)butyl]phenyl]sulfonylamino]-2-methoxybenzoate

C26H35FN2O5S — CID 68865875

IUPACmethyl 3-ethyl-6-[[4-fluoro-2-[4-(2-methylpyrrolidin-1-yl)butyl]phenyl]sulfonylamino]-2-methoxybenzoate
SMILESCCc1ccc(NS(=O)(=O)c2ccc(F)cc2CCCCN2CCCC2C)c(C(=O)OC)c1OC
InChIInChI=1S/C26H35FN2O5S/c1-5-19-11-13-22(24(25(19)33-3)26(30)34-4)28-35(31,32)23-14-12-21(27)17-20(23)10-6-7-15-29-16-8-9-18(29)2/h11-14,17-18,28H,5-10,15-16H2,1-4H3
InChIKeyPZQRYOIGMTUCMF-UHFFFAOYSA-N
MW506.64 g/mol
LogP4.79
Rot. Bonds11

About methyl 3-ethyl-6-[[4-fluoro-2-[4-(2-methylpyrrolidin-1-yl)butyl]phenyl]sulfonylamino]-2-methoxybenzoate

methyl 3-ethyl-6-[[4-fluoro-2-[4-(2-methylpyrrolidin-1-yl)butyl]phenyl]sulfonylamino]-2-methoxybenzoate (PubChem CID 68865875) has the molecular formula C26H35FN2O5S and a molecular weight of 506.64 g/mol. Its IUPAC name is methyl 3-ethyl-6-[[4-fluoro-2-[4-(2-methylpyrrolidin-1-yl)butyl]phenyl]sulfonylamino]-2-methoxybenzoate.

Molecular Properties

Compound Namemethyl 3-ethyl-6-[[4-fluoro-2-[4-(2-methylpyrrolidin-1-yl)butyl]phenyl]sulfonylamino]-2-methoxybenzoate
PubChem CID68865875
Molecular FormulaC26H35FN2O5S
Molecular Weight506.64 g/mol
Exact Mass506.23
IUPAC Namemethyl 3-ethyl-6-[[4-fluoro-2-[4-(2-methylpyrrolidin-1-yl)butyl]phenyl]sulfonylamino]-2-methoxybenzoate
SMILESCCc1ccc(NS(=O)(=O)c2ccc(F)cc2CCCCN2CCCC2C)c(C(=O)OC)c1OC
InChIInChI=1S/C26H35FN2O5S/c1-5-19-11-13-22(24(25(19)33-3)26(30)34-4)28-35(31,32)23-14-12-21(27)17-20(23)10-6-7-15-29-16-8-9-18(29)2/h11-14,17-18,28H,5-10,15-16H2,1-4H3
InChIKeyPZQRYOIGMTUCMF-UHFFFAOYSA-N
XLogP4.79
TPSA84.94 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds11
Heavy Atoms35
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500506.64
LogP ≤ 54.79
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of methyl 3-ethyl-6-[[4-fluoro-2-[4-(2-methylpyrrolidin-1-yl)butyl]phenyl]sulfonylamino]-2-methoxybenzoate?
The IUPAC name of methyl 3-ethyl-6-[[4-fluoro-2-[4-(2-methylpyrrolidin-1-yl)butyl]phenyl]sulfonylamino]-2-methoxybenzoate (CID 68865875) is methyl 3-ethyl-6-[[4-fluoro-2-[4-(2-methylpyrrolidin-1-yl)butyl]phenyl]sulfonylamino]-2-methoxybenzoate.
What is the SMILES notation for methyl 3-ethyl-6-[[4-fluoro-2-[4-(2-methylpyrrolidin-1-yl)butyl]phenyl]sulfonylamino]-2-methoxybenzoate?
The canonical SMILES for methyl 3-ethyl-6-[[4-fluoro-2-[4-(2-methylpyrrolidin-1-yl)butyl]phenyl]sulfonylamino]-2-methoxybenzoate is CCc1ccc(NS(=O)(=O)c2ccc(F)cc2CCCCN2CCCC2C)c(C(=O)OC)c1OC.
What is the InChIKey of methyl 3-ethyl-6-[[4-fluoro-2-[4-(2-methylpyrrolidin-1-yl)butyl]phenyl]sulfonylamino]-2-methoxybenzoate?
The InChIKey is PZQRYOIGMTUCMF-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H35FN2O5S/c1-5-19-11-13-22(24(25(19)33-3)26(30)34-4)28-35(31,32)23-14-12-21(27)17-20(23)10-6-7-15-29-16-8-9-18(29)2/h11-14,17-18,28H,5-10,15-16H2,1-4H3.
What are the key properties of methyl 3-ethyl-6-[[4-fluoro-2-[4-(2-methylpyrrolidin-1-yl)butyl]phenyl]sulfonylamino]-2-methoxybenzoate?
methyl 3-ethyl-6-[[4-fluoro-2-[4-(2-methylpyrrolidin-1-yl)butyl]phenyl]sulfonylamino]-2-methoxybenzoate has a molecular weight of 506.64 g/mol, XLogP of 4.79, 11 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 3-ethyl-6-[[4-fluoro-2-[4-(2-methylpyrrolidin-1-yl)butyl]phenyl]sulfonylamino]-2-methoxybenzoate is sourced from PubChem (CID 68865875), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).