N-(4-chloro-2-methoxy-5-methylphenyl)-2-fluoro-5-pyrrolidin-1-ylsulfonylbenzamide

C19H20ClFN2O4S — CID 3535092

IUPACN-(4-chloro-2-methoxy-5-methylphenyl)-2-fluoro-5-pyrrolidin-1-ylsulfonylbenzamide
SMILESCOc1cc(Cl)c(C)cc1NC(=O)c1cc(S(=O)(=O)N2CCCC2)ccc1F
InChIInChI=1S/C19H20ClFN2O4S/c1-12-9-17(18(27-2)11-15(12)20)22-19(24)14-10-13(5-6-16(14)21)28(25,26)23-7-3-4-8-23/h5-6,9-11H,3-4,7-8H2,1-2H3,(H,22,24)
InChIKeyOQFIYKSJXRRGPF-UHFFFAOYSA-N
MW426.90 g/mol
LogP3.83
Rot. Bonds5

About N-(4-chloro-2-methoxy-5-methylphenyl)-2-fluoro-5-pyrrolidin-1-ylsulfonylbenzamide

N-(4-chloro-2-methoxy-5-methylphenyl)-2-fluoro-5-pyrrolidin-1-ylsulfonylbenzamide (PubChem CID 3535092) has the molecular formula C19H20ClFN2O4S and a molecular weight of 426.90 g/mol. Its IUPAC name is N-(4-chloro-2-methoxy-5-methylphenyl)-2-fluoro-5-pyrrolidin-1-ylsulfonylbenzamide.

Molecular Properties

Compound NameN-(4-chloro-2-methoxy-5-methylphenyl)-2-fluoro-5-pyrrolidin-1-ylsulfonylbenzamide
PubChem CID3535092
Molecular FormulaC19H20ClFN2O4S
Molecular Weight426.90 g/mol
Exact Mass426.08
IUPAC NameN-(4-chloro-2-methoxy-5-methylphenyl)-2-fluoro-5-pyrrolidin-1-ylsulfonylbenzamide
SMILESCOc1cc(Cl)c(C)cc1NC(=O)c1cc(S(=O)(=O)N2CCCC2)ccc1F
InChIInChI=1S/C19H20ClFN2O4S/c1-12-9-17(18(27-2)11-15(12)20)22-19(24)14-10-13(5-6-16(14)21)28(25,26)23-7-3-4-8-23/h5-6,9-11H,3-4,7-8H2,1-2H3,(H,22,24)
InChIKeyOQFIYKSJXRRGPF-UHFFFAOYSA-N
XLogP3.83
TPSA75.71 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500426.90
LogP ≤ 53.83
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of N-(4-chloro-2-methoxy-5-methylphenyl)-2-fluoro-5-pyrrolidin-1-ylsulfonylbenzamide?
The IUPAC name of N-(4-chloro-2-methoxy-5-methylphenyl)-2-fluoro-5-pyrrolidin-1-ylsulfonylbenzamide (CID 3535092) is N-(4-chloro-2-methoxy-5-methylphenyl)-2-fluoro-5-pyrrolidin-1-ylsulfonylbenzamide.
What is the SMILES notation for N-(4-chloro-2-methoxy-5-methylphenyl)-2-fluoro-5-pyrrolidin-1-ylsulfonylbenzamide?
The canonical SMILES for N-(4-chloro-2-methoxy-5-methylphenyl)-2-fluoro-5-pyrrolidin-1-ylsulfonylbenzamide is COc1cc(Cl)c(C)cc1NC(=O)c1cc(S(=O)(=O)N2CCCC2)ccc1F.
What is the InChIKey of N-(4-chloro-2-methoxy-5-methylphenyl)-2-fluoro-5-pyrrolidin-1-ylsulfonylbenzamide?
The InChIKey is OQFIYKSJXRRGPF-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H20ClFN2O4S/c1-12-9-17(18(27-2)11-15(12)20)22-19(24)14-10-13(5-6-16(14)21)28(25,26)23-7-3-4-8-23/h5-6,9-11H,3-4,7-8H2,1-2H3,(H,22,24).
What are the key properties of N-(4-chloro-2-methoxy-5-methylphenyl)-2-fluoro-5-pyrrolidin-1-ylsulfonylbenzamide?
N-(4-chloro-2-methoxy-5-methylphenyl)-2-fluoro-5-pyrrolidin-1-ylsulfonylbenzamide has a molecular weight of 426.90 g/mol, XLogP of 3.83, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-(4-chloro-2-methoxy-5-methylphenyl)-2-fluoro-5-pyrrolidin-1-ylsulfonylbenzamide is sourced from PubChem (CID 3535092), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).