N-[(2S)-2-(4-fluoro-3-methylphenyl)sulfonyl-2-pyridin-3-ylethyl]-2-methylbenzamide

C22H21FN2O3S — CID 38997835

IUPACN-[(2S)-2-(4-fluoro-3-methylphenyl)sulfonyl-2-pyridin-3-ylethyl]-2-methylbenzamide
SMILESCc1cc(S(=O)(=O)[C@H](CNC(=O)c2ccccc2C)c2cccnc2)ccc1F
InChIInChI=1S/C22H21FN2O3S/c1-15-6-3-4-8-19(15)22(26)25-14-21(17-7-5-11-24-13-17)29(27,28)18-9-10-20(23)16(2)12-18/h3-13,21H,14H2,1-2H3,(H,25,26)/t21-/m1/s1
InChIKeyFHWDXOHTMXCGPQ-OAQYLSRUSA-N
MW412.49 g/mol
LogP3.78
Rot. Bonds6

About N-[(2S)-2-(4-fluoro-3-methylphenyl)sulfonyl-2-pyridin-3-ylethyl]-2-methylbenzamide

N-[(2S)-2-(4-fluoro-3-methylphenyl)sulfonyl-2-pyridin-3-ylethyl]-2-methylbenzamide (PubChem CID 38997835) has the molecular formula C22H21FN2O3S and a molecular weight of 412.49 g/mol. Its IUPAC name is N-[(2S)-2-(4-fluoro-3-methylphenyl)sulfonyl-2-pyridin-3-ylethyl]-2-methylbenzamide.

Molecular Properties

Compound NameN-[(2S)-2-(4-fluoro-3-methylphenyl)sulfonyl-2-pyridin-3-ylethyl]-2-methylbenzamide
PubChem CID38997835
Molecular FormulaC22H21FN2O3S
Molecular Weight412.49 g/mol
Exact Mass412.13
IUPAC NameN-[(2S)-2-(4-fluoro-3-methylphenyl)sulfonyl-2-pyridin-3-ylethyl]-2-methylbenzamide
SMILESCc1cc(S(=O)(=O)[C@H](CNC(=O)c2ccccc2C)c2cccnc2)ccc1F
InChIInChI=1S/C22H21FN2O3S/c1-15-6-3-4-8-19(15)22(26)25-14-21(17-7-5-11-24-13-17)29(27,28)18-9-10-20(23)16(2)12-18/h3-13,21H,14H2,1-2H3,(H,25,26)/t21-/m1/s1
InChIKeyFHWDXOHTMXCGPQ-OAQYLSRUSA-N
XLogP3.78
TPSA76.13 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500412.49
LogP ≤ 53.78
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

N-[(2S)-2-(benzenesulfonyl)-2-pyridin-3-ylethyl]-2-methylbenzamide
CID 9153385
N-[(2R)-2-(4-fluoro-3-methylphenyl)sulfonyl-2-pyridin-3-ylethyl]-4-methoxybenzamide
CID 38997861
3-bromo-N-[2-(4-fluoro-3-methylphenyl)sulfonyl-2-pyridin-3-ylethyl]benzamide
CID 21007624
N-[2-(4-fluoro-3-methylphenyl)sulfonyl-2-pyridin-3-ylethyl]-3,4,5-trimethoxybenzamide
CID 21007633
2-fluoro-N-[(2R)-2-(4-fluorophenyl)sulfonyl-2-pyridin-3-ylethyl]benzamide
CID 9155660
N-[(2R)-2-(3,4-dimethylphenyl)sulfonyl-2-pyridin-3-ylethyl]-3-fluorobenzamide
CID 9157535
N-[2-(4-fluoro-3-methylphenyl)sulfonyl-2-thiophen-2-ylethyl]-2-methylbenzamide
CID 20962840
N-[(2R)-2-(benzenesulfonyl)-2-pyridin-3-ylethyl]-4-fluoro-3-methylbenzenesulfonamide
CID 40903729
4-fluoro-N-[2-(4-fluoro-3-methylphenyl)sulfonyl-2-pyridin-3-ylethyl]benzenesulfonamide
CID 20996520
N-[2-(4-fluorophenyl)sulfonyl-2-pyridin-3-ylethyl]-2-methoxybenzamide
CID 21002101
N-[2-(4-fluoro-3-methylphenyl)sulfonyl-2-pyridin-3-ylethyl]-1-methylsulfonylpiperidine-4-carboxamide
CID 21007644
N-[2-(4-fluoro-3-methylphenyl)sulfonyl-2-pyridin-3-ylethyl]butane-1-sulfonamide
CID 21007653

Frequently Asked Questions

What is the IUPAC name of N-[(2S)-2-(4-fluoro-3-methylphenyl)sulfonyl-2-pyridin-3-ylethyl]-2-methylbenzamide?
The IUPAC name of N-[(2S)-2-(4-fluoro-3-methylphenyl)sulfonyl-2-pyridin-3-ylethyl]-2-methylbenzamide (CID 38997835) is N-[(2S)-2-(4-fluoro-3-methylphenyl)sulfonyl-2-pyridin-3-ylethyl]-2-methylbenzamide.
What is the SMILES notation for N-[(2S)-2-(4-fluoro-3-methylphenyl)sulfonyl-2-pyridin-3-ylethyl]-2-methylbenzamide?
The canonical SMILES for N-[(2S)-2-(4-fluoro-3-methylphenyl)sulfonyl-2-pyridin-3-ylethyl]-2-methylbenzamide is Cc1cc(S(=O)(=O)[C@H](CNC(=O)c2ccccc2C)c2cccnc2)ccc1F.
What is the InChIKey of N-[(2S)-2-(4-fluoro-3-methylphenyl)sulfonyl-2-pyridin-3-ylethyl]-2-methylbenzamide?
The InChIKey is FHWDXOHTMXCGPQ-OAQYLSRUSA-N. The full InChI is InChI=1S/C22H21FN2O3S/c1-15-6-3-4-8-19(15)22(26)25-14-21(17-7-5-11-24-13-17)29(27,28)18-9-10-20(23)16(2)12-18/h3-13,21H,14H2,1-2H3,(H,25,26)/t21-/m1/s1.
What are the key properties of N-[(2S)-2-(4-fluoro-3-methylphenyl)sulfonyl-2-pyridin-3-ylethyl]-2-methylbenzamide?
N-[(2S)-2-(4-fluoro-3-methylphenyl)sulfonyl-2-pyridin-3-ylethyl]-2-methylbenzamide has a molecular weight of 412.49 g/mol, XLogP of 3.78, 6 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(2S)-2-(4-fluoro-3-methylphenyl)sulfonyl-2-pyridin-3-ylethyl]-2-methylbenzamide is sourced from PubChem (CID 38997835), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).