3-[[2-[3-chloro-2-fluoro-5-(3-methylphenyl)phenyl]-2-oxoethyl]sulfamoylmethyl]-N-ethylpyrrolidine-1-carboxamide

C23H27ClFN3O4S — CID 167577400

IUPAC3-[[2-[3-chloro-2-fluoro-5-(3-methylphenyl)phenyl]-2-oxoethyl]sulfamoylmethyl]-N-ethylpyrrolidine-1-carboxamide
SMILESCCNC(=O)N1CCC(CS(=O)(=O)NCC(=O)c2cc(-c3cccc(C)c3)cc(Cl)c2F)C1
InChIInChI=1S/C23H27ClFN3O4S/c1-3-26-23(30)28-8-7-16(13-28)14-33(31,32)27-12-21(29)19-10-18(11-20(24)22(19)25)17-6-4-5-15(2)9-17/h4-6,9-11,16,27H,3,7-8,12-14H2,1-2H3,(H,26,30)
InChIKeyQPPHQUXZBIUCON-UHFFFAOYSA-N
MW496.00 g/mol
LogP3.61
Rot. Bonds8

About 3-[[2-[3-chloro-2-fluoro-5-(3-methylphenyl)phenyl]-2-oxoethyl]sulfamoylmethyl]-N-ethylpyrrolidine-1-carboxamide

3-[[2-[3-chloro-2-fluoro-5-(3-methylphenyl)phenyl]-2-oxoethyl]sulfamoylmethyl]-N-ethylpyrrolidine-1-carboxamide (PubChem CID 167577400) has the molecular formula C23H27ClFN3O4S and a molecular weight of 496.00 g/mol. Its IUPAC name is 3-[[2-[3-chloro-2-fluoro-5-(3-methylphenyl)phenyl]-2-oxoethyl]sulfamoylmethyl]-N-ethylpyrrolidine-1-carboxamide.

Molecular Properties

Compound Name3-[[2-[3-chloro-2-fluoro-5-(3-methylphenyl)phenyl]-2-oxoethyl]sulfamoylmethyl]-N-ethylpyrrolidine-1-carboxamide
PubChem CID167577400
Molecular FormulaC23H27ClFN3O4S
Molecular Weight496.00 g/mol
Exact Mass495.14
IUPAC Name3-[[2-[3-chloro-2-fluoro-5-(3-methylphenyl)phenyl]-2-oxoethyl]sulfamoylmethyl]-N-ethylpyrrolidine-1-carboxamide
SMILESCCNC(=O)N1CCC(CS(=O)(=O)NCC(=O)c2cc(-c3cccc(C)c3)cc(Cl)c2F)C1
InChIInChI=1S/C23H27ClFN3O4S/c1-3-26-23(30)28-8-7-16(13-28)14-33(31,32)27-12-21(29)19-10-18(11-20(24)22(19)25)17-6-4-5-15(2)9-17/h4-6,9-11,16,27H,3,7-8,12-14H2,1-2H3,(H,26,30)
InChIKeyQPPHQUXZBIUCON-UHFFFAOYSA-N
XLogP3.61
TPSA95.58 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500496.00
LogP ≤ 53.61
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 3-[[2-[3-chloro-2-fluoro-5-(3-methylphenyl)phenyl]-2-oxoethyl]sulfamoylmethyl]-N-ethylpyrrolidine-1-carboxamide?
The IUPAC name of 3-[[2-[3-chloro-2-fluoro-5-(3-methylphenyl)phenyl]-2-oxoethyl]sulfamoylmethyl]-N-ethylpyrrolidine-1-carboxamide (CID 167577400) is 3-[[2-[3-chloro-2-fluoro-5-(3-methylphenyl)phenyl]-2-oxoethyl]sulfamoylmethyl]-N-ethylpyrrolidine-1-carboxamide.
What is the SMILES notation for 3-[[2-[3-chloro-2-fluoro-5-(3-methylphenyl)phenyl]-2-oxoethyl]sulfamoylmethyl]-N-ethylpyrrolidine-1-carboxamide?
The canonical SMILES for 3-[[2-[3-chloro-2-fluoro-5-(3-methylphenyl)phenyl]-2-oxoethyl]sulfamoylmethyl]-N-ethylpyrrolidine-1-carboxamide is CCNC(=O)N1CCC(CS(=O)(=O)NCC(=O)c2cc(-c3cccc(C)c3)cc(Cl)c2F)C1.
What is the InChIKey of 3-[[2-[3-chloro-2-fluoro-5-(3-methylphenyl)phenyl]-2-oxoethyl]sulfamoylmethyl]-N-ethylpyrrolidine-1-carboxamide?
The InChIKey is QPPHQUXZBIUCON-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H27ClFN3O4S/c1-3-26-23(30)28-8-7-16(13-28)14-33(31,32)27-12-21(29)19-10-18(11-20(24)22(19)25)17-6-4-5-15(2)9-17/h4-6,9-11,16,27H,3,7-8,12-14H2,1-2H3,(H,26,30).
What are the key properties of 3-[[2-[3-chloro-2-fluoro-5-(3-methylphenyl)phenyl]-2-oxoethyl]sulfamoylmethyl]-N-ethylpyrrolidine-1-carboxamide?
3-[[2-[3-chloro-2-fluoro-5-(3-methylphenyl)phenyl]-2-oxoethyl]sulfamoylmethyl]-N-ethylpyrrolidine-1-carboxamide has a molecular weight of 496.00 g/mol, XLogP of 3.61, 8 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[[2-[3-chloro-2-fluoro-5-(3-methylphenyl)phenyl]-2-oxoethyl]sulfamoylmethyl]-N-ethylpyrrolidine-1-carboxamide is sourced from PubChem (CID 167577400), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).