(1R,6S)-6-(4-thiophen-2-ylsulfonylpiperazine-1-carbonyl)cyclohex-3-ene-1-carboxylic acid

C16H20N2O5S2 — CID 27521047

IUPAC(1R,6S)-6-(4-thiophen-2-ylsulfonylpiperazine-1-carbonyl)cyclohex-3-ene-1-carboxylic acid
SMILESO=C(O)[C@@H]1CC=CC[C@@H]1C(=O)N1CCN(S(=O)(=O)c2cccs2)CC1
InChIInChI=1S/C16H20N2O5S2/c19-15(12-4-1-2-5-13(12)16(20)21)17-7-9-18(10-8-17)25(22,23)14-6-3-11-24-14/h1-3,6,11-13H,4-5,7-10H2,(H,20,21)/t12-,13+/m0/s1
InChIKeyDCMPFGMLNGZWOL-QWHCGFSZSA-N
MW384.48 g/mol
LogP1.25
Rot. Bonds4

About (1R,6S)-6-(4-thiophen-2-ylsulfonylpiperazine-1-carbonyl)cyclohex-3-ene-1-carboxylic acid

(1R,6S)-6-(4-thiophen-2-ylsulfonylpiperazine-1-carbonyl)cyclohex-3-ene-1-carboxylic acid (PubChem CID 27521047) has the molecular formula C16H20N2O5S2 and a molecular weight of 384.48 g/mol. Its IUPAC name is (1R,6S)-6-(4-thiophen-2-ylsulfonylpiperazine-1-carbonyl)cyclohex-3-ene-1-carboxylic acid.

Molecular Properties

Compound Name(1R,6S)-6-(4-thiophen-2-ylsulfonylpiperazine-1-carbonyl)cyclohex-3-ene-1-carboxylic acid
PubChem CID27521047
Molecular FormulaC16H20N2O5S2
Molecular Weight384.48 g/mol
Exact Mass384.08
IUPAC Name(1R,6S)-6-(4-thiophen-2-ylsulfonylpiperazine-1-carbonyl)cyclohex-3-ene-1-carboxylic acid
SMILESO=C(O)[C@@H]1CC=CC[C@@H]1C(=O)N1CCN(S(=O)(=O)c2cccs2)CC1
InChIInChI=1S/C16H20N2O5S2/c19-15(12-4-1-2-5-13(12)16(20)21)17-7-9-18(10-8-17)25(22,23)14-6-3-11-24-14/h1-3,6,11-13H,4-5,7-10H2,(H,20,21)/t12-,13+/m0/s1
InChIKeyDCMPFGMLNGZWOL-QWHCGFSZSA-N
XLogP1.25
TPSA94.99 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500384.48
LogP ≤ 51.25
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

6-(4-thiophen-2-ylsulfonylpiperazine-1-carbonyl)cyclohex-3-ene-1-carboxylic acid
CID 17377444
(1S,6R)-3,4-dimethyl-6-(4-thiophen-2-ylsulfonylpiperazine-1-carbonyl)cyclohex-3-ene-1-carboxylic acid
CID 27524803
3,4-dimethyl-6-(4-thiophen-2-ylsulfonylpiperazine-1-carbonyl)cyclohex-3-ene-1-carboxylic acid
CID 17377442
(1S,6R)-6-[4-(4-fluorophenyl)sulfonylpiperazine-1-carbonyl]cyclohex-3-ene-1-carboxylic acid
CID 27521988
cyclobutyl-[4-(1-thiophen-2-ylsulfonylpiperidine-4-carbonyl)piperazin-1-yl]methanone
CID 56510993
(5R)-5-(4-thiophen-2-ylsulfonylpiperazine-1-carbonyl)pyrrolidin-2-one
CID 9496421
oxolan-2-yl-(4-thiophen-2-ylsulfonylpiperazin-1-yl)methanone
CID 2970302
piperidin-1-yl-(1-thiophen-2-ylsulfonylpiperidin-4-yl)methanone
CID 4605989
(4S)-1-phenyl-4-(4-thiophen-2-ylsulfonylpiperazine-1-carbonyl)pyrrolidin-2-one
CID 29137343
1-thiophen-2-ylsulfonylazetidine-3-carboxylic acid
CID 25187118
furan-2-yl-(4-thiophen-2-ylsulfonylpiperazin-1-yl)methanone
CID 756358
(1R,6R)-6-[[2-(thiophen-2-ylsulfonylamino)phenyl]carbamoyl]cyclohex-3-ene-1-carboxylic acid
CID 25391540

Frequently Asked Questions

What is the IUPAC name of (1R,6S)-6-(4-thiophen-2-ylsulfonylpiperazine-1-carbonyl)cyclohex-3-ene-1-carboxylic acid?
The IUPAC name of (1R,6S)-6-(4-thiophen-2-ylsulfonylpiperazine-1-carbonyl)cyclohex-3-ene-1-carboxylic acid (CID 27521047) is (1R,6S)-6-(4-thiophen-2-ylsulfonylpiperazine-1-carbonyl)cyclohex-3-ene-1-carboxylic acid.
What is the SMILES notation for (1R,6S)-6-(4-thiophen-2-ylsulfonylpiperazine-1-carbonyl)cyclohex-3-ene-1-carboxylic acid?
The canonical SMILES for (1R,6S)-6-(4-thiophen-2-ylsulfonylpiperazine-1-carbonyl)cyclohex-3-ene-1-carboxylic acid is O=C(O)[C@@H]1CC=CC[C@@H]1C(=O)N1CCN(S(=O)(=O)c2cccs2)CC1.
What is the InChIKey of (1R,6S)-6-(4-thiophen-2-ylsulfonylpiperazine-1-carbonyl)cyclohex-3-ene-1-carboxylic acid?
The InChIKey is DCMPFGMLNGZWOL-QWHCGFSZSA-N. The full InChI is InChI=1S/C16H20N2O5S2/c19-15(12-4-1-2-5-13(12)16(20)21)17-7-9-18(10-8-17)25(22,23)14-6-3-11-24-14/h1-3,6,11-13H,4-5,7-10H2,(H,20,21)/t12-,13+/m0/s1.
What are the key properties of (1R,6S)-6-(4-thiophen-2-ylsulfonylpiperazine-1-carbonyl)cyclohex-3-ene-1-carboxylic acid?
(1R,6S)-6-(4-thiophen-2-ylsulfonylpiperazine-1-carbonyl)cyclohex-3-ene-1-carboxylic acid has a molecular weight of 384.48 g/mol, XLogP of 1.25, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (1R,6S)-6-(4-thiophen-2-ylsulfonylpiperazine-1-carbonyl)cyclohex-3-ene-1-carboxylic acid is sourced from PubChem (CID 27521047), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).