N-[(2R)-2-(3,4-dimethylphenyl)sulfonyl-2-pyridin-3-ylethyl]-3-fluorobenzamide

C22H21FN2O3S — CID 9157535

IUPACN-[(2R)-2-(3,4-dimethylphenyl)sulfonyl-2-pyridin-3-ylethyl]-3-fluorobenzamide
SMILESCc1ccc(S(=O)(=O)[C@@H](CNC(=O)c2cccc(F)c2)c2cccnc2)cc1C
InChIInChI=1S/C22H21FN2O3S/c1-15-8-9-20(11-16(15)2)29(27,28)21(18-6-4-10-24-13-18)14-25-22(26)17-5-3-7-19(23)12-17/h3-13,21H,14H2,1-2H3,(H,25,26)/t21-/m0/s1
InChIKeyITJASJVATUEXJW-NRFANRHFSA-N
MW412.49 g/mol
LogP3.78
Rot. Bonds6

About N-[(2R)-2-(3,4-dimethylphenyl)sulfonyl-2-pyridin-3-ylethyl]-3-fluorobenzamide

N-[(2R)-2-(3,4-dimethylphenyl)sulfonyl-2-pyridin-3-ylethyl]-3-fluorobenzamide (PubChem CID 9157535) has the molecular formula C22H21FN2O3S and a molecular weight of 412.49 g/mol. Its IUPAC name is N-[(2R)-2-(3,4-dimethylphenyl)sulfonyl-2-pyridin-3-ylethyl]-3-fluorobenzamide.

Molecular Properties

Compound NameN-[(2R)-2-(3,4-dimethylphenyl)sulfonyl-2-pyridin-3-ylethyl]-3-fluorobenzamide
PubChem CID9157535
Molecular FormulaC22H21FN2O3S
Molecular Weight412.49 g/mol
Exact Mass412.13
IUPAC NameN-[(2R)-2-(3,4-dimethylphenyl)sulfonyl-2-pyridin-3-ylethyl]-3-fluorobenzamide
SMILESCc1ccc(S(=O)(=O)[C@@H](CNC(=O)c2cccc(F)c2)c2cccnc2)cc1C
InChIInChI=1S/C22H21FN2O3S/c1-15-8-9-20(11-16(15)2)29(27,28)21(18-6-4-10-24-13-18)14-25-22(26)17-5-3-7-19(23)12-17/h3-13,21H,14H2,1-2H3,(H,25,26)/t21-/m0/s1
InChIKeyITJASJVATUEXJW-NRFANRHFSA-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

3-bromo-N-[2-(4-fluoro-3-methylphenyl)sulfonyl-2-pyridin-3-ylethyl]benzamide
CID 21007624
2-chloro-N-[(2R)-2-(3,4-dimethylphenyl)sulfonyl-2-pyridin-3-ylethyl]acetamide
CID 9157462
N-[(2S)-2-(4-fluorophenyl)sulfonyl-2-pyridin-3-ylethyl]benzamide
CID 9155547
N-[(2R)-2-(3,4-dimethylphenyl)sulfonyl-2-pyridin-3-ylethyl]thiophene-2-carboxamide
CID 9157485
N-[(2S)-2-(4-fluoro-3-methylphenyl)sulfonyl-2-pyridin-3-ylethyl]-2-methylbenzamide
CID 38997835
N-[(2R)-2-(4-fluoro-3-methylphenyl)sulfonyl-2-pyridin-3-ylethyl]-4-methoxybenzamide
CID 38997861
N-[2-(4-fluoro-3-methylphenyl)sulfonyl-2-pyridin-3-ylethyl]-3,4,5-trimethoxybenzamide
CID 21007633
N-[(2R)-2-(benzenesulfonyl)-2-pyridin-3-ylethyl]-3-methylbenzamide
CID 9153392
N-[(2S)-2-(3,4-dimethylphenyl)sulfonyl-2-pyridin-3-ylethyl]cyclopropanecarboxamide
CID 9157423
3-chloro-N-[(2R)-2-(3,4-dimethylphenyl)sulfonyl-2-pyridin-3-ylethyl]propanamide
CID 9157472
N-[(2R)-2-(2,5-dimethylphenyl)sulfonyl-2-pyridin-3-ylethyl]-3,4-dimethylbenzamide
CID 9158507
4-tert-butyl-N-[2-(4-fluorophenyl)sulfonyl-2-pyridin-3-ylethyl]benzamide
CID 21002100

Frequently Asked Questions

What is the IUPAC name of N-[(2R)-2-(3,4-dimethylphenyl)sulfonyl-2-pyridin-3-ylethyl]-3-fluorobenzamide?
The IUPAC name of N-[(2R)-2-(3,4-dimethylphenyl)sulfonyl-2-pyridin-3-ylethyl]-3-fluorobenzamide (CID 9157535) is N-[(2R)-2-(3,4-dimethylphenyl)sulfonyl-2-pyridin-3-ylethyl]-3-fluorobenzamide.
What is the SMILES notation for N-[(2R)-2-(3,4-dimethylphenyl)sulfonyl-2-pyridin-3-ylethyl]-3-fluorobenzamide?
The canonical SMILES for N-[(2R)-2-(3,4-dimethylphenyl)sulfonyl-2-pyridin-3-ylethyl]-3-fluorobenzamide is Cc1ccc(S(=O)(=O)[C@@H](CNC(=O)c2cccc(F)c2)c2cccnc2)cc1C.
What is the InChIKey of N-[(2R)-2-(3,4-dimethylphenyl)sulfonyl-2-pyridin-3-ylethyl]-3-fluorobenzamide?
The InChIKey is ITJASJVATUEXJW-NRFANRHFSA-N. The full InChI is InChI=1S/C22H21FN2O3S/c1-15-8-9-20(11-16(15)2)29(27,28)21(18-6-4-10-24-13-18)14-25-22(26)17-5-3-7-19(23)12-17/h3-13,21H,14H2,1-2H3,(H,25,26)/t21-/m0/s1.
What are the key properties of N-[(2R)-2-(3,4-dimethylphenyl)sulfonyl-2-pyridin-3-ylethyl]-3-fluorobenzamide?
N-[(2R)-2-(3,4-dimethylphenyl)sulfonyl-2-pyridin-3-ylethyl]-3-fluorobenzamide 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-[(2R)-2-(3,4-dimethylphenyl)sulfonyl-2-pyridin-3-ylethyl]-3-fluorobenzamide is sourced from PubChem (CID 9157535), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).