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

C22H21FN2O3S — CID 21007619

IUPACN-[2-(4-fluoro-3-methylphenyl)sulfonyl-2-pyridin-3-ylethyl]-3-methylbenzamide
SMILESCc1cccc(C(=O)NCC(c2cccnc2)S(=O)(=O)c2ccc(F)c(C)c2)c1
InChIInChI=1S/C22H21FN2O3S/c1-15-5-3-6-17(11-15)22(26)25-14-21(18-7-4-10-24-13-18)29(27,28)19-8-9-20(23)16(2)12-19/h3-13,21H,14H2,1-2H3,(H,25,26)
InChIKeyHYZDPJIEGKECDU-UHFFFAOYSA-N
MW412.49 g/mol
LogP3.78
Rot. Bonds6

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

N-[2-(4-fluoro-3-methylphenyl)sulfonyl-2-pyridin-3-ylethyl]-3-methylbenzamide (PubChem CID 21007619) has the molecular formula C22H21FN2O3S and a molecular weight of 412.49 g/mol. Its IUPAC name is N-[2-(4-fluoro-3-methylphenyl)sulfonyl-2-pyridin-3-ylethyl]-3-methylbenzamide.

Molecular Properties

Compound NameN-[2-(4-fluoro-3-methylphenyl)sulfonyl-2-pyridin-3-ylethyl]-3-methylbenzamide
PubChem CID21007619
Molecular FormulaC22H21FN2O3S
Molecular Weight412.49 g/mol
Exact Mass412.13
IUPAC NameN-[2-(4-fluoro-3-methylphenyl)sulfonyl-2-pyridin-3-ylethyl]-3-methylbenzamide
SMILESCc1cccc(C(=O)NCC(c2cccnc2)S(=O)(=O)c2ccc(F)c(C)c2)c1
InChIInChI=1S/C22H21FN2O3S/c1-15-5-3-6-17(11-15)22(26)25-14-21(18-7-4-10-24-13-18)29(27,28)19-8-9-20(23)16(2)12-19/h3-13,21H,14H2,1-2H3,(H,25,26)
InChIKeyHYZDPJIEGKECDU-UHFFFAOYSA-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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Frequently Asked Questions

What is the IUPAC name of N-[2-(4-fluoro-3-methylphenyl)sulfonyl-2-pyridin-3-ylethyl]-3-methylbenzamide?
The IUPAC name of N-[2-(4-fluoro-3-methylphenyl)sulfonyl-2-pyridin-3-ylethyl]-3-methylbenzamide (CID 21007619) is N-[2-(4-fluoro-3-methylphenyl)sulfonyl-2-pyridin-3-ylethyl]-3-methylbenzamide.
What is the SMILES notation for N-[2-(4-fluoro-3-methylphenyl)sulfonyl-2-pyridin-3-ylethyl]-3-methylbenzamide?
The canonical SMILES for N-[2-(4-fluoro-3-methylphenyl)sulfonyl-2-pyridin-3-ylethyl]-3-methylbenzamide is Cc1cccc(C(=O)NCC(c2cccnc2)S(=O)(=O)c2ccc(F)c(C)c2)c1.
What is the InChIKey of N-[2-(4-fluoro-3-methylphenyl)sulfonyl-2-pyridin-3-ylethyl]-3-methylbenzamide?
The InChIKey is HYZDPJIEGKECDU-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H21FN2O3S/c1-15-5-3-6-17(11-15)22(26)25-14-21(18-7-4-10-24-13-18)29(27,28)19-8-9-20(23)16(2)12-19/h3-13,21H,14H2,1-2H3,(H,25,26).
What are the key properties of N-[2-(4-fluoro-3-methylphenyl)sulfonyl-2-pyridin-3-ylethyl]-3-methylbenzamide?
N-[2-(4-fluoro-3-methylphenyl)sulfonyl-2-pyridin-3-ylethyl]-3-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-[2-(4-fluoro-3-methylphenyl)sulfonyl-2-pyridin-3-ylethyl]-3-methylbenzamide is sourced from PubChem (CID 21007619), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).