N-cyclopropyl-3-fluoro-4-methyl-5-[4-(2-methylsulfanylethylcarbamoyl)phenyl]benzamide

C21H23FN2O2S — CID 11188345

IUPACN-cyclopropyl-3-fluoro-4-methyl-5-[4-(2-methylsulfanylethylcarbamoyl)phenyl]benzamide
SMILESCSCCNC(=O)c1ccc(-c2cc(C(=O)NC3CC3)cc(F)c2C)cc1
InChIInChI=1S/C21H23FN2O2S/c1-13-18(11-16(12-19(13)22)21(26)24-17-7-8-17)14-3-5-15(6-4-14)20(25)23-9-10-27-2/h3-6,11-12,17H,7-10H2,1-2H3,(H,23,25)(H,24,26)
InChIKeyLAMRMDHOWFQMST-UHFFFAOYSA-N
MW386.49 g/mol
LogP3.79
Rot. Bonds7

About N-cyclopropyl-3-fluoro-4-methyl-5-[4-(2-methylsulfanylethylcarbamoyl)phenyl]benzamide

N-cyclopropyl-3-fluoro-4-methyl-5-[4-(2-methylsulfanylethylcarbamoyl)phenyl]benzamide (PubChem CID 11188345) has the molecular formula C21H23FN2O2S and a molecular weight of 386.49 g/mol. Its IUPAC name is N-cyclopropyl-3-fluoro-4-methyl-5-[4-(2-methylsulfanylethylcarbamoyl)phenyl]benzamide.

Molecular Properties

Compound NameN-cyclopropyl-3-fluoro-4-methyl-5-[4-(2-methylsulfanylethylcarbamoyl)phenyl]benzamide
PubChem CID11188345
Molecular FormulaC21H23FN2O2S
Molecular Weight386.49 g/mol
Exact Mass386.15
IUPAC NameN-cyclopropyl-3-fluoro-4-methyl-5-[4-(2-methylsulfanylethylcarbamoyl)phenyl]benzamide
SMILESCSCCNC(=O)c1ccc(-c2cc(C(=O)NC3CC3)cc(F)c2C)cc1
InChIInChI=1S/C21H23FN2O2S/c1-13-18(11-16(12-19(13)22)21(26)24-17-7-8-17)14-3-5-15(6-4-14)20(25)23-9-10-27-2/h3-6,11-12,17H,7-10H2,1-2H3,(H,23,25)(H,24,26)
InChIKeyLAMRMDHOWFQMST-UHFFFAOYSA-N
XLogP3.79
TPSA58.20 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500386.49
LogP ≤ 53.79
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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 N-cyclopropyl-3-fluoro-4-methyl-5-[4-(2-methylsulfanylethylcarbamoyl)phenyl]benzamide?
The IUPAC name of N-cyclopropyl-3-fluoro-4-methyl-5-[4-(2-methylsulfanylethylcarbamoyl)phenyl]benzamide (CID 11188345) is N-cyclopropyl-3-fluoro-4-methyl-5-[4-(2-methylsulfanylethylcarbamoyl)phenyl]benzamide.
What is the SMILES notation for N-cyclopropyl-3-fluoro-4-methyl-5-[4-(2-methylsulfanylethylcarbamoyl)phenyl]benzamide?
The canonical SMILES for N-cyclopropyl-3-fluoro-4-methyl-5-[4-(2-methylsulfanylethylcarbamoyl)phenyl]benzamide is CSCCNC(=O)c1ccc(-c2cc(C(=O)NC3CC3)cc(F)c2C)cc1.
What is the InChIKey of N-cyclopropyl-3-fluoro-4-methyl-5-[4-(2-methylsulfanylethylcarbamoyl)phenyl]benzamide?
The InChIKey is LAMRMDHOWFQMST-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H23FN2O2S/c1-13-18(11-16(12-19(13)22)21(26)24-17-7-8-17)14-3-5-15(6-4-14)20(25)23-9-10-27-2/h3-6,11-12,17H,7-10H2,1-2H3,(H,23,25)(H,24,26).
What are the key properties of N-cyclopropyl-3-fluoro-4-methyl-5-[4-(2-methylsulfanylethylcarbamoyl)phenyl]benzamide?
N-cyclopropyl-3-fluoro-4-methyl-5-[4-(2-methylsulfanylethylcarbamoyl)phenyl]benzamide has a molecular weight of 386.49 g/mol, XLogP of 3.79, 7 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-cyclopropyl-3-fluoro-4-methyl-5-[4-(2-methylsulfanylethylcarbamoyl)phenyl]benzamide is sourced from PubChem (CID 11188345), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).