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

C22H30N2O5S — CID 27527252

IUPAC(1S,6R)-6-[4-(3,4-dimethylphenyl)sulfonylpiperazine-1-carbonyl]-3,4-dimethylcyclohex-3-ene-1-carboxylic acid
SMILESCC1=C(C)C[C@@H](C(=O)N2CCN(S(=O)(=O)c3ccc(C)c(C)c3)CC2)[C@@H](C(=O)O)C1
InChIInChI=1S/C22H30N2O5S/c1-14-5-6-18(11-15(14)2)30(28,29)24-9-7-23(8-10-24)21(25)19-12-16(3)17(4)13-20(19)22(26)27/h5-6,11,19-20H,7-10,12-13H2,1-4H3,(H,26,27)/t19-,20+/m1/s1
InChIKeyIYVNSIOLSDVAQT-UXHICEINSA-N
MW434.56 g/mol
LogP2.58
Rot. Bonds4

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

(1S,6R)-6-[4-(3,4-dimethylphenyl)sulfonylpiperazine-1-carbonyl]-3,4-dimethylcyclohex-3-ene-1-carboxylic acid (PubChem CID 27527252) has the molecular formula C22H30N2O5S and a molecular weight of 434.56 g/mol. Its IUPAC name is (1S,6R)-6-[4-(3,4-dimethylphenyl)sulfonylpiperazine-1-carbonyl]-3,4-dimethylcyclohex-3-ene-1-carboxylic acid.

Molecular Properties

Compound Name(1S,6R)-6-[4-(3,4-dimethylphenyl)sulfonylpiperazine-1-carbonyl]-3,4-dimethylcyclohex-3-ene-1-carboxylic acid
PubChem CID27527252
Molecular FormulaC22H30N2O5S
Molecular Weight434.56 g/mol
Exact Mass434.19
IUPAC Name(1S,6R)-6-[4-(3,4-dimethylphenyl)sulfonylpiperazine-1-carbonyl]-3,4-dimethylcyclohex-3-ene-1-carboxylic acid
SMILESCC1=C(C)C[C@@H](C(=O)N2CCN(S(=O)(=O)c3ccc(C)c(C)c3)CC2)[C@@H](C(=O)O)C1
InChIInChI=1S/C22H30N2O5S/c1-14-5-6-18(11-15(14)2)30(28,29)24-9-7-23(8-10-24)21(25)19-12-16(3)17(4)13-20(19)22(26)27/h5-6,11,19-20H,7-10,12-13H2,1-4H3,(H,26,27)/t19-,20+/m1/s1
InChIKeyIYVNSIOLSDVAQT-UXHICEINSA-N
XLogP2.58
TPSA94.99 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500434.56
LogP ≤ 52.58
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,2S,3R,4S)-3-[4-(3,4-dimethylphenyl)sulfonylpiperazine-1-carbonyl]bicyclo[2.2.1]hept-5-ene-2-carboxylic acid
CID 18557652
(1S,6R)-3,4-dimethyl-6-(4-thiophen-2-ylsulfonylpiperazine-1-carbonyl)cyclohex-3-ene-1-carboxylic acid
CID 27524803
[4-(3,4-dimethylphenyl)sulfonylpiperazin-1-yl]-[(2S,4S)-2-methylpiperidin-4-yl]methanone
CID 120617038
3,4-dimethyl-6-(4-thiophen-2-ylsulfonylpiperazine-1-carbonyl)cyclohex-3-ene-1-carboxylic acid
CID 17377442
5-[4-(3,4-dimethylphenyl)sulfonylpiperazine-1-carbonyl]pyrrolidin-2-one
CID 42908208
[1-(3,4-dimethylphenyl)sulfonylpiperidin-4-yl]-pyrrolidin-1-ylmethanone
CID 4806788
[1-(3,4-dimethylphenyl)sulfonylpiperidin-4-yl]-(4-methylsulfonyl-1,4-diazepan-1-yl)methanone
CID 24667255
[4-(3,4-dimethoxyphenyl)sulfonylpiperazin-1-yl]-[(1S,2R)-2-methylcyclopropyl]methanone
CID 9021310
5-[4-(3,4-dimethylphenyl)sulfonylpiperazin-1-yl]-5-oxopentanoic acid
CID 6468063
1-(3,4-dimethylphenyl)sulfonyl-4-methylpiperidine
CID 876436
1-(3,4-dimethylphenyl)sulfonyl-5-methylpiperidine-3-carboxylic acid
CID 122105508
2-[4-(4-methoxyphenyl)sulfonylpiperazine-1-carbonyl]cyclopropane-1-carboxylic acid
CID 119179393

Frequently Asked Questions

What is the IUPAC name of (1S,6R)-6-[4-(3,4-dimethylphenyl)sulfonylpiperazine-1-carbonyl]-3,4-dimethylcyclohex-3-ene-1-carboxylic acid?
The IUPAC name of (1S,6R)-6-[4-(3,4-dimethylphenyl)sulfonylpiperazine-1-carbonyl]-3,4-dimethylcyclohex-3-ene-1-carboxylic acid (CID 27527252) is (1S,6R)-6-[4-(3,4-dimethylphenyl)sulfonylpiperazine-1-carbonyl]-3,4-dimethylcyclohex-3-ene-1-carboxylic acid.
What is the SMILES notation for (1S,6R)-6-[4-(3,4-dimethylphenyl)sulfonylpiperazine-1-carbonyl]-3,4-dimethylcyclohex-3-ene-1-carboxylic acid?
The canonical SMILES for (1S,6R)-6-[4-(3,4-dimethylphenyl)sulfonylpiperazine-1-carbonyl]-3,4-dimethylcyclohex-3-ene-1-carboxylic acid is CC1=C(C)C[C@@H](C(=O)N2CCN(S(=O)(=O)c3ccc(C)c(C)c3)CC2)[C@@H](C(=O)O)C1.
What is the InChIKey of (1S,6R)-6-[4-(3,4-dimethylphenyl)sulfonylpiperazine-1-carbonyl]-3,4-dimethylcyclohex-3-ene-1-carboxylic acid?
The InChIKey is IYVNSIOLSDVAQT-UXHICEINSA-N. The full InChI is InChI=1S/C22H30N2O5S/c1-14-5-6-18(11-15(14)2)30(28,29)24-9-7-23(8-10-24)21(25)19-12-16(3)17(4)13-20(19)22(26)27/h5-6,11,19-20H,7-10,12-13H2,1-4H3,(H,26,27)/t19-,20+/m1/s1.
What are the key properties of (1S,6R)-6-[4-(3,4-dimethylphenyl)sulfonylpiperazine-1-carbonyl]-3,4-dimethylcyclohex-3-ene-1-carboxylic acid?
(1S,6R)-6-[4-(3,4-dimethylphenyl)sulfonylpiperazine-1-carbonyl]-3,4-dimethylcyclohex-3-ene-1-carboxylic acid has a molecular weight of 434.56 g/mol, XLogP of 2.58, 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-(3,4-dimethylphenyl)sulfonylpiperazine-1-carbonyl]-3,4-dimethylcyclohex-3-ene-1-carboxylic acid is sourced from PubChem (CID 27527252), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).