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

C18H24N2O5S2 — CID 27524803

IUPAC(1S,6R)-3,4-dimethyl-6-(4-thiophen-2-ylsulfonylpiperazine-1-carbonyl)cyclohex-3-ene-1-carboxylic acid
SMILESCC1=C(C)C[C@@H](C(=O)N2CCN(S(=O)(=O)c3cccs3)CC2)[C@@H](C(=O)O)C1
InChIInChI=1S/C18H24N2O5S2/c1-12-10-14(15(18(22)23)11-13(12)2)17(21)19-5-7-20(8-6-19)27(24,25)16-4-3-9-26-16/h3-4,9,14-15H,5-8,10-11H2,1-2H3,(H,22,23)/t14-,15+/m1/s1
InChIKeyKALWCNXWNQMLDY-CABCVRRESA-N
MW412.53 g/mol
LogP2.03
Rot. Bonds4

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

(1S,6R)-3,4-dimethyl-6-(4-thiophen-2-ylsulfonylpiperazine-1-carbonyl)cyclohex-3-ene-1-carboxylic acid (PubChem CID 27524803) has the molecular formula C18H24N2O5S2 and a molecular weight of 412.53 g/mol. Its IUPAC name is (1S,6R)-3,4-dimethyl-6-(4-thiophen-2-ylsulfonylpiperazine-1-carbonyl)cyclohex-3-ene-1-carboxylic acid.

Molecular Properties

Compound Name(1S,6R)-3,4-dimethyl-6-(4-thiophen-2-ylsulfonylpiperazine-1-carbonyl)cyclohex-3-ene-1-carboxylic acid
PubChem CID27524803
Molecular FormulaC18H24N2O5S2
Molecular Weight412.53 g/mol
Exact Mass412.11
IUPAC Name(1S,6R)-3,4-dimethyl-6-(4-thiophen-2-ylsulfonylpiperazine-1-carbonyl)cyclohex-3-ene-1-carboxylic acid
SMILESCC1=C(C)C[C@@H](C(=O)N2CCN(S(=O)(=O)c3cccs3)CC2)[C@@H](C(=O)O)C1
InChIInChI=1S/C18H24N2O5S2/c1-12-10-14(15(18(22)23)11-13(12)2)17(21)19-5-7-20(8-6-19)27(24,25)16-4-3-9-26-16/h3-4,9,14-15H,5-8,10-11H2,1-2H3,(H,22,23)/t14-,15+/m1/s1
InChIKeyKALWCNXWNQMLDY-CABCVRRESA-N
XLogP2.03
TPSA94.99 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500412.53
LogP ≤ 52.03
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

3,4-dimethyl-6-(4-thiophen-2-ylsulfonylpiperazine-1-carbonyl)cyclohex-3-ene-1-carboxylic acid
CID 17377442
(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
(1S,6R)-6-[4-(3,4-dimethylphenyl)sulfonylpiperazine-1-carbonyl]-3,4-dimethylcyclohex-3-ene-1-carboxylic acid
CID 27527252
(5R)-5-(4-thiophen-2-ylsulfonylpiperazine-1-carbonyl)pyrrolidin-2-one
CID 9496421
(6-methyl-3-pyridinyl)-(4-thiophen-2-ylsulfonylpiperazin-1-yl)methanone
CID 18148460
cyclobutyl-[4-(1-thiophen-2-ylsulfonylpiperidine-4-carbonyl)piperazin-1-yl]methanone
CID 56510993
N-methyl-4-thiophen-2-ylsulfonylpiperazine-1-carbothioamide
CID 7944078
(4S)-1-phenyl-4-(4-thiophen-2-ylsulfonylpiperazine-1-carbonyl)pyrrolidin-2-one
CID 29137343
methyl 4-(4-thiophen-2-ylsulfonylpiperazine-1-carbonyl)benzoate
CID 9496457
oxolan-2-yl-(4-thiophen-2-ylsulfonylpiperazin-1-yl)methanone
CID 2970302
N-[4-(4-thiophen-2-ylsulfonylpiperazine-1-carbonyl)phenyl]methanesulfonamide
CID 42087714

Frequently Asked Questions

What is the IUPAC name of (1S,6R)-3,4-dimethyl-6-(4-thiophen-2-ylsulfonylpiperazine-1-carbonyl)cyclohex-3-ene-1-carboxylic acid?
The IUPAC name of (1S,6R)-3,4-dimethyl-6-(4-thiophen-2-ylsulfonylpiperazine-1-carbonyl)cyclohex-3-ene-1-carboxylic acid (CID 27524803) is (1S,6R)-3,4-dimethyl-6-(4-thiophen-2-ylsulfonylpiperazine-1-carbonyl)cyclohex-3-ene-1-carboxylic acid.
What is the SMILES notation for (1S,6R)-3,4-dimethyl-6-(4-thiophen-2-ylsulfonylpiperazine-1-carbonyl)cyclohex-3-ene-1-carboxylic acid?
The canonical SMILES for (1S,6R)-3,4-dimethyl-6-(4-thiophen-2-ylsulfonylpiperazine-1-carbonyl)cyclohex-3-ene-1-carboxylic acid is CC1=C(C)C[C@@H](C(=O)N2CCN(S(=O)(=O)c3cccs3)CC2)[C@@H](C(=O)O)C1.
What is the InChIKey of (1S,6R)-3,4-dimethyl-6-(4-thiophen-2-ylsulfonylpiperazine-1-carbonyl)cyclohex-3-ene-1-carboxylic acid?
The InChIKey is KALWCNXWNQMLDY-CABCVRRESA-N. The full InChI is InChI=1S/C18H24N2O5S2/c1-12-10-14(15(18(22)23)11-13(12)2)17(21)19-5-7-20(8-6-19)27(24,25)16-4-3-9-26-16/h3-4,9,14-15H,5-8,10-11H2,1-2H3,(H,22,23)/t14-,15+/m1/s1.
What are the key properties of (1S,6R)-3,4-dimethyl-6-(4-thiophen-2-ylsulfonylpiperazine-1-carbonyl)cyclohex-3-ene-1-carboxylic acid?
(1S,6R)-3,4-dimethyl-6-(4-thiophen-2-ylsulfonylpiperazine-1-carbonyl)cyclohex-3-ene-1-carboxylic acid has a molecular weight of 412.53 g/mol, XLogP of 2.03, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (1S,6R)-3,4-dimethyl-6-(4-thiophen-2-ylsulfonylpiperazine-1-carbonyl)cyclohex-3-ene-1-carboxylic acid is sourced from PubChem (CID 27524803), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).