N-[2-(benzenesulfonyl)-2-pyridin-3-ylethyl]-4-fluoro-2-methylbenzenesulfonamide

C20H19FN2O4S2 — CID 20995722

IUPACN-[2-(benzenesulfonyl)-2-pyridin-3-ylethyl]-4-fluoro-2-methylbenzenesulfonamide
SMILESCc1cc(F)ccc1S(=O)(=O)NCC(c1cccnc1)S(=O)(=O)c1ccccc1
InChIInChI=1S/C20H19FN2O4S2/c1-15-12-17(21)9-10-19(15)29(26,27)23-14-20(16-6-5-11-22-13-16)28(24,25)18-7-3-2-4-8-18/h2-13,20,23H,14H2,1H3
InChIKeyXTBKLVCSUIPPKK-UHFFFAOYSA-N
MW434.51 g/mol
LogP3.02
Rot. Bonds7

About N-[2-(benzenesulfonyl)-2-pyridin-3-ylethyl]-4-fluoro-2-methylbenzenesulfonamide

N-[2-(benzenesulfonyl)-2-pyridin-3-ylethyl]-4-fluoro-2-methylbenzenesulfonamide (PubChem CID 20995722) has the molecular formula C20H19FN2O4S2 and a molecular weight of 434.51 g/mol. Its IUPAC name is N-[2-(benzenesulfonyl)-2-pyridin-3-ylethyl]-4-fluoro-2-methylbenzenesulfonamide.

Molecular Properties

Compound NameN-[2-(benzenesulfonyl)-2-pyridin-3-ylethyl]-4-fluoro-2-methylbenzenesulfonamide
PubChem CID20995722
Molecular FormulaC20H19FN2O4S2
Molecular Weight434.51 g/mol
Exact Mass434.08
IUPAC NameN-[2-(benzenesulfonyl)-2-pyridin-3-ylethyl]-4-fluoro-2-methylbenzenesulfonamide
SMILESCc1cc(F)ccc1S(=O)(=O)NCC(c1cccnc1)S(=O)(=O)c1ccccc1
InChIInChI=1S/C20H19FN2O4S2/c1-15-12-17(21)9-10-19(15)29(26,27)23-14-20(16-6-5-11-22-13-16)28(24,25)18-7-3-2-4-8-18/h2-13,20,23H,14H2,1H3
InChIKeyXTBKLVCSUIPPKK-UHFFFAOYSA-N
XLogP3.02
TPSA93.20 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500434.51
LogP ≤ 53.02
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

N-[2-(4-ethoxyphenyl)sulfonyl-2-pyridin-3-ylethyl]-4-fluoro-2-methylbenzenesulfonamide
CID 21007728
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-[(2S)-2-(benzenesulfonyl)-2-pyridin-3-ylethyl]ethanesulfonamide
CID 9153010
4-fluoro-2-methyl-N-(2-phenyl-2-thiophen-2-ylsulfonylethyl)benzenesulfonamide
CID 44648994
N-[2-(4-fluoro-3-methylphenyl)sulfonyl-2-pyridin-3-ylethyl]-4-methoxybenzenesulfonamide
CID 20996522
N-[(2S)-2-(4-fluorophenyl)sulfonyl-2-pyridin-3-ylethyl]benzamide
CID 9155547
2,5-dimethoxy-N-[(2S)-2-(4-methoxyphenyl)sulfonyl-2-pyridin-3-ylethyl]benzenesulfonamide
CID 40904177
N-[2-(4-fluorophenyl)sulfonyl-2-pyridin-3-ylethyl]-2,2-dimethylpropanamide
CID 21002091
N-[(2S)-2-(benzenesulfonyl)-2-pyridin-3-ylethyl]-2-methylbenzamide
CID 9153385
1-(4-fluorophenyl)-N-[(2R)-2-(4-propan-2-ylphenyl)sulfonyl-2-pyridin-3-ylethyl]methanesulfonamide
CID 40904368
N-[(2R)-2-(benzenesulfonyl)-2-pyridin-3-ylethyl]-2-methylpropanamide
CID 9153191

Frequently Asked Questions

What is the IUPAC name of N-[2-(benzenesulfonyl)-2-pyridin-3-ylethyl]-4-fluoro-2-methylbenzenesulfonamide?
The IUPAC name of N-[2-(benzenesulfonyl)-2-pyridin-3-ylethyl]-4-fluoro-2-methylbenzenesulfonamide (CID 20995722) is N-[2-(benzenesulfonyl)-2-pyridin-3-ylethyl]-4-fluoro-2-methylbenzenesulfonamide.
What is the SMILES notation for N-[2-(benzenesulfonyl)-2-pyridin-3-ylethyl]-4-fluoro-2-methylbenzenesulfonamide?
The canonical SMILES for N-[2-(benzenesulfonyl)-2-pyridin-3-ylethyl]-4-fluoro-2-methylbenzenesulfonamide is Cc1cc(F)ccc1S(=O)(=O)NCC(c1cccnc1)S(=O)(=O)c1ccccc1.
What is the InChIKey of N-[2-(benzenesulfonyl)-2-pyridin-3-ylethyl]-4-fluoro-2-methylbenzenesulfonamide?
The InChIKey is XTBKLVCSUIPPKK-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H19FN2O4S2/c1-15-12-17(21)9-10-19(15)29(26,27)23-14-20(16-6-5-11-22-13-16)28(24,25)18-7-3-2-4-8-18/h2-13,20,23H,14H2,1H3.
What are the key properties of N-[2-(benzenesulfonyl)-2-pyridin-3-ylethyl]-4-fluoro-2-methylbenzenesulfonamide?
N-[2-(benzenesulfonyl)-2-pyridin-3-ylethyl]-4-fluoro-2-methylbenzenesulfonamide has a molecular weight of 434.51 g/mol, XLogP of 3.02, 7 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[2-(benzenesulfonyl)-2-pyridin-3-ylethyl]-4-fluoro-2-methylbenzenesulfonamide is sourced from PubChem (CID 20995722), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).