(2S)-1-ethyl-4-(3-fluoro-4-methoxy-2-methylphenyl)sulfonyl-2-(1H-imidazol-2-yl)piperazine

C17H23FN4O3S — CID 129341120

IUPAC(2S)-1-ethyl-4-(3-fluoro-4-methoxy-2-methylphenyl)sulfonyl-2-(1H-imidazol-2-yl)piperazine
SMILESCCN1CCN(S(=O)(=O)c2ccc(OC)c(F)c2C)C[C@H]1c1ncc[nH]1
InChIInChI=1S/C17H23FN4O3S/c1-4-21-9-10-22(11-13(21)17-19-7-8-20-17)26(23,24)15-6-5-14(25-3)16(18)12(15)2/h5-8,13H,4,9-11H2,1-3H3,(H,19,20)/t13-/m0/s1
InChIKeyYKVXGHMOROHVCX-ZDUSSCGKSA-N
MW382.46 g/mol
LogP1.93
Rot. Bonds5

About (2S)-1-ethyl-4-(3-fluoro-4-methoxy-2-methylphenyl)sulfonyl-2-(1H-imidazol-2-yl)piperazine

(2S)-1-ethyl-4-(3-fluoro-4-methoxy-2-methylphenyl)sulfonyl-2-(1H-imidazol-2-yl)piperazine (PubChem CID 129341120) has the molecular formula C17H23FN4O3S and a molecular weight of 382.46 g/mol. Its IUPAC name is (2S)-1-ethyl-4-(3-fluoro-4-methoxy-2-methylphenyl)sulfonyl-2-(1H-imidazol-2-yl)piperazine.

Molecular Properties

Compound Name(2S)-1-ethyl-4-(3-fluoro-4-methoxy-2-methylphenyl)sulfonyl-2-(1H-imidazol-2-yl)piperazine
PubChem CID129341120
Molecular FormulaC17H23FN4O3S
Molecular Weight382.46 g/mol
Exact Mass382.15
IUPAC Name(2S)-1-ethyl-4-(3-fluoro-4-methoxy-2-methylphenyl)sulfonyl-2-(1H-imidazol-2-yl)piperazine
SMILESCCN1CCN(S(=O)(=O)c2ccc(OC)c(F)c2C)C[C@H]1c1ncc[nH]1
InChIInChI=1S/C17H23FN4O3S/c1-4-21-9-10-22(11-13(21)17-19-7-8-20-17)26(23,24)15-6-5-14(25-3)16(18)12(15)2/h5-8,13H,4,9-11H2,1-3H3,(H,19,20)/t13-/m0/s1
InChIKeyYKVXGHMOROHVCX-ZDUSSCGKSA-N
XLogP1.93
TPSA78.53 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500382.46
LogP ≤ 51.93
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

2-[(3S)-4-ethyl-3-(1H-imidazol-2-yl)piperazin-1-yl]sulfonyl-6-fluorobenzonitrile
CID 129334015
5-[(3S)-4-ethyl-3-(1H-imidazol-2-yl)piperazin-1-yl]sulfonyl-1,3-dihydrobenzimidazol-2-one
CID 129329285
1-(3-fluoro-4-methoxy-2-methylphenyl)sulfonyl-3-methylpiperazine
CID 120710416
6-[(3S)-4-ethyl-3-(1H-imidazol-2-yl)piperazin-1-yl]sulfonyl-3H-2-benzofuran-1-one
CID 129336647
(3R)-1-(3-fluoro-4-methoxy-2-methylphenyl)sulfonylpyrrolidin-3-amine
CID 120706863
5-[(3R)-4-ethyl-3-(1H-imidazol-2-yl)piperazin-1-yl]sulfonyl-3-methyl-[1,2]oxazolo[5,4-b]pyridine
CID 129332574
[(3S)-4-ethyl-3-(1H-imidazol-2-yl)piperazin-1-yl]-(2-methoxyphenyl)methanone
CID 129340634
1-[1-(3-fluoro-4-methoxy-2-methylphenyl)sulfonylpiperidin-3-yl]piperazin-2-one
CID 120712898
2-chloro-5-[4-ethyl-3-(1H-imidazol-2-yl)piperazin-1-yl]sulfonylbenzonitrile
CID 128997381
3-ethyl-5-[(3S)-4-ethyl-3-(1H-imidazol-2-yl)piperazin-1-yl]sulfonyl-[1,2]oxazolo[5,4-b]pyridine
CID 129335470
(2S)-1-ethyl-2-(1H-imidazol-2-yl)-4-(oxan-4-ylmethylsulfonyl)piperazine
CID 129340949
(2,3-difluorophenyl)-[(3R)-4-ethyl-3-(1H-imidazol-2-yl)piperazin-1-yl]methanone
CID 129332514

Frequently Asked Questions

What is the IUPAC name of (2S)-1-ethyl-4-(3-fluoro-4-methoxy-2-methylphenyl)sulfonyl-2-(1H-imidazol-2-yl)piperazine?
The IUPAC name of (2S)-1-ethyl-4-(3-fluoro-4-methoxy-2-methylphenyl)sulfonyl-2-(1H-imidazol-2-yl)piperazine (CID 129341120) is (2S)-1-ethyl-4-(3-fluoro-4-methoxy-2-methylphenyl)sulfonyl-2-(1H-imidazol-2-yl)piperazine.
What is the SMILES notation for (2S)-1-ethyl-4-(3-fluoro-4-methoxy-2-methylphenyl)sulfonyl-2-(1H-imidazol-2-yl)piperazine?
The canonical SMILES for (2S)-1-ethyl-4-(3-fluoro-4-methoxy-2-methylphenyl)sulfonyl-2-(1H-imidazol-2-yl)piperazine is CCN1CCN(S(=O)(=O)c2ccc(OC)c(F)c2C)C[C@H]1c1ncc[nH]1.
What is the InChIKey of (2S)-1-ethyl-4-(3-fluoro-4-methoxy-2-methylphenyl)sulfonyl-2-(1H-imidazol-2-yl)piperazine?
The InChIKey is YKVXGHMOROHVCX-ZDUSSCGKSA-N. The full InChI is InChI=1S/C17H23FN4O3S/c1-4-21-9-10-22(11-13(21)17-19-7-8-20-17)26(23,24)15-6-5-14(25-3)16(18)12(15)2/h5-8,13H,4,9-11H2,1-3H3,(H,19,20)/t13-/m0/s1.
What are the key properties of (2S)-1-ethyl-4-(3-fluoro-4-methoxy-2-methylphenyl)sulfonyl-2-(1H-imidazol-2-yl)piperazine?
(2S)-1-ethyl-4-(3-fluoro-4-methoxy-2-methylphenyl)sulfonyl-2-(1H-imidazol-2-yl)piperazine has a molecular weight of 382.46 g/mol, XLogP of 1.93, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-1-ethyl-4-(3-fluoro-4-methoxy-2-methylphenyl)sulfonyl-2-(1H-imidazol-2-yl)piperazine is sourced from PubChem (CID 129341120), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).