1-[4-(2-ethylpiperidin-1-yl)sulfonylphenyl]sulfonyl-4-(2-fluorophenyl)piperazine

C23H30FN3O4S2 — CID 3185234

IUPAC1-[4-(2-ethylpiperidin-1-yl)sulfonylphenyl]sulfonyl-4-(2-fluorophenyl)piperazine
SMILESCCC1CCCCN1S(=O)(=O)c1ccc(S(=O)(=O)N2CCN(c3ccccc3F)CC2)cc1
InChIInChI=1S/C23H30FN3O4S2/c1-2-19-7-5-6-14-27(19)33(30,31)21-12-10-20(11-13-21)32(28,29)26-17-15-25(16-18-26)23-9-4-3-8-22(23)24/h3-4,8-13,19H,2,5-7,14-18H2,1H3
InChIKeyTYHQDNJIKMELMB-UHFFFAOYSA-N
MW495.64 g/mol
LogP3.29
Rot. Bonds6

About 1-[4-(2-ethylpiperidin-1-yl)sulfonylphenyl]sulfonyl-4-(2-fluorophenyl)piperazine

1-[4-(2-ethylpiperidin-1-yl)sulfonylphenyl]sulfonyl-4-(2-fluorophenyl)piperazine (PubChem CID 3185234) has the molecular formula C23H30FN3O4S2 and a molecular weight of 495.64 g/mol. Its IUPAC name is 1-[4-(2-ethylpiperidin-1-yl)sulfonylphenyl]sulfonyl-4-(2-fluorophenyl)piperazine.

Molecular Properties

Compound Name1-[4-(2-ethylpiperidin-1-yl)sulfonylphenyl]sulfonyl-4-(2-fluorophenyl)piperazine
PubChem CID3185234
Molecular FormulaC23H30FN3O4S2
Molecular Weight495.64 g/mol
Exact Mass495.17
IUPAC Name1-[4-(2-ethylpiperidin-1-yl)sulfonylphenyl]sulfonyl-4-(2-fluorophenyl)piperazine
SMILESCCC1CCCCN1S(=O)(=O)c1ccc(S(=O)(=O)N2CCN(c3ccccc3F)CC2)cc1
InChIInChI=1S/C23H30FN3O4S2/c1-2-19-7-5-6-14-27(19)33(30,31)21-12-10-20(11-13-21)32(28,29)26-17-15-25(16-18-26)23-9-4-3-8-22(23)24/h3-4,8-13,19H,2,5-7,14-18H2,1H3
InChIKeyTYHQDNJIKMELMB-UHFFFAOYSA-N
XLogP3.29
TPSA78.00 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500495.64
LogP ≤ 53.29
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Related Compounds

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CID 104688737
2-ethyl-1-(4-nitrophenyl)sulfonylpiperidine
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1-(2-fluorophenyl)-4-(4-propan-2-yloxyphenyl)sulfonylpiperazine
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(4S)-4-[4-[4-(2-fluorophenyl)piperazin-1-yl]sulfonylphenyl]pyrrolidin-2-one
CID 42558865
N-benzyl-4-(2-ethylpiperidin-1-yl)sulfonyl-N-methylbenzenesulfonamide
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3-[4-(2-ethylpiperidin-1-yl)sulfonylphenyl]prop-2-yn-1-ol
CID 60845822
1-[4-(2-methylpiperidin-1-yl)sulfonylphenyl]sulfonyl-4-phenylpiperazine
CID 3192476
2-ethyl-1-(4-isocyanatophenyl)sulfonylpiperidine
CID 169354521
1-(2-fluorophenyl)-4-[1-(4-methoxyphenyl)sulfonylpiperidin-4-yl]piperazine
CID 1334438
N-[(1S,2S,4S)-2-bicyclo[2.2.1]heptanyl]-4-[(2S)-2-ethylpiperidin-1-yl]sulfonylbenzenesulfonamide
CID 23280899
N-[(1R,2R,4S)-2-bicyclo[2.2.1]heptanyl]-4-[(2S)-2-ethylpiperidin-1-yl]sulfonylbenzenesulfonamide
CID 1373918
[1-(4-chlorophenyl)sulfonylpiperidin-4-yl]-[4-(2-fluorophenyl)piperazin-1-yl]methanone
CID 2059106

Frequently Asked Questions

What is the IUPAC name of 1-[4-(2-ethylpiperidin-1-yl)sulfonylphenyl]sulfonyl-4-(2-fluorophenyl)piperazine?
The IUPAC name of 1-[4-(2-ethylpiperidin-1-yl)sulfonylphenyl]sulfonyl-4-(2-fluorophenyl)piperazine (CID 3185234) is 1-[4-(2-ethylpiperidin-1-yl)sulfonylphenyl]sulfonyl-4-(2-fluorophenyl)piperazine.
What is the SMILES notation for 1-[4-(2-ethylpiperidin-1-yl)sulfonylphenyl]sulfonyl-4-(2-fluorophenyl)piperazine?
The canonical SMILES for 1-[4-(2-ethylpiperidin-1-yl)sulfonylphenyl]sulfonyl-4-(2-fluorophenyl)piperazine is CCC1CCCCN1S(=O)(=O)c1ccc(S(=O)(=O)N2CCN(c3ccccc3F)CC2)cc1.
What is the InChIKey of 1-[4-(2-ethylpiperidin-1-yl)sulfonylphenyl]sulfonyl-4-(2-fluorophenyl)piperazine?
The InChIKey is TYHQDNJIKMELMB-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H30FN3O4S2/c1-2-19-7-5-6-14-27(19)33(30,31)21-12-10-20(11-13-21)32(28,29)26-17-15-25(16-18-26)23-9-4-3-8-22(23)24/h3-4,8-13,19H,2,5-7,14-18H2,1H3.
What are the key properties of 1-[4-(2-ethylpiperidin-1-yl)sulfonylphenyl]sulfonyl-4-(2-fluorophenyl)piperazine?
1-[4-(2-ethylpiperidin-1-yl)sulfonylphenyl]sulfonyl-4-(2-fluorophenyl)piperazine has a molecular weight of 495.64 g/mol, XLogP of 3.29, 6 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[4-(2-ethylpiperidin-1-yl)sulfonylphenyl]sulfonyl-4-(2-fluorophenyl)piperazine is sourced from PubChem (CID 3185234), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).