(1S,6R)-6-[4-(4-fluorophenyl)sulfonylpiperazine-1-carbonyl]cyclohex-3-ene-1-carboxylic acid

C18H21FN2O5S — CID 27521988

IUPAC(1S,6R)-6-[4-(4-fluorophenyl)sulfonylpiperazine-1-carbonyl]cyclohex-3-ene-1-carboxylic acid
SMILESO=C(O)[C@H]1CC=CC[C@H]1C(=O)N1CCN(S(=O)(=O)c2ccc(F)cc2)CC1
InChIInChI=1S/C18H21FN2O5S/c19-13-5-7-14(8-6-13)27(25,26)21-11-9-20(10-12-21)17(22)15-3-1-2-4-16(15)18(23)24/h1-2,5-8,15-16H,3-4,9-12H2,(H,23,24)/t15-,16+/m1/s1
InChIKeySVOYWBLIGDOYIE-CVEARBPZSA-N
MW396.44 g/mol
LogP1.33
Rot. Bonds4

About (1S,6R)-6-[4-(4-fluorophenyl)sulfonylpiperazine-1-carbonyl]cyclohex-3-ene-1-carboxylic acid

(1S,6R)-6-[4-(4-fluorophenyl)sulfonylpiperazine-1-carbonyl]cyclohex-3-ene-1-carboxylic acid (PubChem CID 27521988) has the molecular formula C18H21FN2O5S and a molecular weight of 396.44 g/mol. Its IUPAC name is (1S,6R)-6-[4-(4-fluorophenyl)sulfonylpiperazine-1-carbonyl]cyclohex-3-ene-1-carboxylic acid.

Molecular Properties

Compound Name(1S,6R)-6-[4-(4-fluorophenyl)sulfonylpiperazine-1-carbonyl]cyclohex-3-ene-1-carboxylic acid
PubChem CID27521988
Molecular FormulaC18H21FN2O5S
Molecular Weight396.44 g/mol
Exact Mass396.12
IUPAC Name(1S,6R)-6-[4-(4-fluorophenyl)sulfonylpiperazine-1-carbonyl]cyclohex-3-ene-1-carboxylic acid
SMILESO=C(O)[C@H]1CC=CC[C@H]1C(=O)N1CCN(S(=O)(=O)c2ccc(F)cc2)CC1
InChIInChI=1S/C18H21FN2O5S/c19-13-5-7-14(8-6-13)27(25,26)21-11-9-20(10-12-21)17(22)15-3-1-2-4-16(15)18(23)24/h1-2,5-8,15-16H,3-4,9-12H2,(H,23,24)/t15-,16+/m1/s1
InChIKeySVOYWBLIGDOYIE-CVEARBPZSA-N
XLogP1.33
TPSA94.99 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500396.44
LogP ≤ 51.33
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

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Related Compounds

(1S,6S)-6-[4-(4-fluorophenyl)piperazine-1-carbonyl]cyclohex-3-ene-1-carboxylic acid
CID 690857
(1S,2R,3S,4S)-3-[4-(4-fluorophenyl)sulfonylpiperazine-1-carbonyl]bicyclo[2.2.1]heptane-2-carboxylic acid
CID 51012756
(1R,6S)-6-(4-thiophen-2-ylsulfonylpiperazine-1-carbonyl)cyclohex-3-ene-1-carboxylic acid
CID 27521047
6-(4-thiophen-2-ylsulfonylpiperazine-1-carbonyl)cyclohex-3-ene-1-carboxylic acid
CID 17377444
[4-(4-fluorophenyl)sulfonylpiperazin-1-yl]-(oxan-4-yl)methanone
CID 17430356
6-[4-(4-fluorophenyl)piperazine-1-carbonyl]cyclohex-3-ene-1-carboxylate
CID 4739648
2-[4-(4-methoxyphenyl)sulfonylpiperazine-1-carbonyl]cyclopropane-1-carboxylic acid
CID 119179393
cyclohexyl-[4-(4-fluorophenyl)sulfonyl-1,4-diazepan-1-yl]methanone
CID 31667720
[(1R,2S)-2-methylcyclopropyl]-[4-(4-propan-2-ylphenyl)sulfonylpiperazin-1-yl]methanone
CID 9344045
(1S,6R)-6-(piperazine-1-carbonyl)cyclohex-3-ene-1-carboxylic acid
CID 34173784
(E)-4-[4-(4-fluorophenyl)sulfonylpiperazin-1-yl]-4-oxobut-2-enoic acid
CID 17378700
[4-(4-chlorophenyl)sulfonylpiperazin-1-yl]-[(1R,2R)-2-methylcyclopropyl]methanone
CID 9496065

Frequently Asked Questions

What is the IUPAC name of (1S,6R)-6-[4-(4-fluorophenyl)sulfonylpiperazine-1-carbonyl]cyclohex-3-ene-1-carboxylic acid?
The IUPAC name of (1S,6R)-6-[4-(4-fluorophenyl)sulfonylpiperazine-1-carbonyl]cyclohex-3-ene-1-carboxylic acid (CID 27521988) is (1S,6R)-6-[4-(4-fluorophenyl)sulfonylpiperazine-1-carbonyl]cyclohex-3-ene-1-carboxylic acid.
What is the SMILES notation for (1S,6R)-6-[4-(4-fluorophenyl)sulfonylpiperazine-1-carbonyl]cyclohex-3-ene-1-carboxylic acid?
The canonical SMILES for (1S,6R)-6-[4-(4-fluorophenyl)sulfonylpiperazine-1-carbonyl]cyclohex-3-ene-1-carboxylic acid is O=C(O)[C@H]1CC=CC[C@H]1C(=O)N1CCN(S(=O)(=O)c2ccc(F)cc2)CC1.
What is the InChIKey of (1S,6R)-6-[4-(4-fluorophenyl)sulfonylpiperazine-1-carbonyl]cyclohex-3-ene-1-carboxylic acid?
The InChIKey is SVOYWBLIGDOYIE-CVEARBPZSA-N. The full InChI is InChI=1S/C18H21FN2O5S/c19-13-5-7-14(8-6-13)27(25,26)21-11-9-20(10-12-21)17(22)15-3-1-2-4-16(15)18(23)24/h1-2,5-8,15-16H,3-4,9-12H2,(H,23,24)/t15-,16+/m1/s1.
What are the key properties of (1S,6R)-6-[4-(4-fluorophenyl)sulfonylpiperazine-1-carbonyl]cyclohex-3-ene-1-carboxylic acid?
(1S,6R)-6-[4-(4-fluorophenyl)sulfonylpiperazine-1-carbonyl]cyclohex-3-ene-1-carboxylic acid has a molecular weight of 396.44 g/mol, XLogP of 1.33, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (1S,6R)-6-[4-(4-fluorophenyl)sulfonylpiperazine-1-carbonyl]cyclohex-3-ene-1-carboxylic acid is sourced from PubChem (CID 27521988), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).