cis-(1R,2S)-2-[4-(4-tert-butylphenyl)sulfonylpiperazine-1-carbonyl]cyclohexane-1-carboxylic acid

C22H32N2O5S — CID 27527765

IUPACcis-(1R,2S)-2-[4-(4-tert-butylphenyl)sulfonylpiperazine-1-carbonyl]cyclohexane-1-carboxylic acid
SMILESCC(C)(C)c1ccc(S(=O)(=O)N2CCN(C(=O)[C@H]3CCCC[C@H]3C(=O)O)CC2)cc1
InChIInChI=1S/C22H32N2O5S/c1-22(2,3)16-8-10-17(11-9-16)30(28,29)24-14-12-23(13-15-24)20(25)18-6-4-5-7-19(18)21(26)27/h8-11,18-19H,4-7,12-15H2,1-3H3,(H,26,27)/t18-,19+/m0/s1
InChIKeyOQSZMBDQTJERRX-RBUKOAKNSA-N
MW436.57 g/mol
LogP2.71
Rot. Bonds4

About cis-(1R,2S)-2-[4-(4-tert-butylphenyl)sulfonylpiperazine-1-carbonyl]cyclohexane-1-carboxylic acid

cis-(1R,2S)-2-[4-(4-tert-butylphenyl)sulfonylpiperazine-1-carbonyl]cyclohexane-1-carboxylic acid (PubChem CID 27527765) has the molecular formula C22H32N2O5S and a molecular weight of 436.57 g/mol. Its IUPAC name is cis-(1R,2S)-2-[4-(4-tert-butylphenyl)sulfonylpiperazine-1-carbonyl]cyclohexane-1-carboxylic acid.

Molecular Properties

Compound Namecis-(1R,2S)-2-[4-(4-tert-butylphenyl)sulfonylpiperazine-1-carbonyl]cyclohexane-1-carboxylic acid
PubChem CID27527765
Molecular FormulaC22H32N2O5S
Molecular Weight436.57 g/mol
Exact Mass436.20
IUPAC Namecis-(1R,2S)-2-[4-(4-tert-butylphenyl)sulfonylpiperazine-1-carbonyl]cyclohexane-1-carboxylic acid
SMILESCC(C)(C)c1ccc(S(=O)(=O)N2CCN(C(=O)[C@H]3CCCC[C@H]3C(=O)O)CC2)cc1
InChIInChI=1S/C22H32N2O5S/c1-22(2,3)16-8-10-17(11-9-16)30(28,29)24-14-12-23(13-15-24)20(25)18-6-4-5-7-19(18)21(26)27/h8-11,18-19H,4-7,12-15H2,1-3H3,(H,26,27)/t18-,19+/m0/s1
InChIKeyOQSZMBDQTJERRX-RBUKOAKNSA-N
XLogP2.71
TPSA94.99 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500436.57
LogP ≤ 52.71
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Analyze cis-(1R,2S)-2-[4-(4-tert-butylphenyl)sulfonylpiperazine-1-carbonyl]cyclohexane-1-carboxylic acid with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

[4-(4-tert-butylphenyl)sulfonylpiperazin-1-yl]-(oxan-4-yl)methanone
CID 31190301
[(1S,2R)-2-methylcyclopropyl]-[4-[4-(trifluoromethyl)phenyl]sulfonylpiperazin-1-yl]methanone
CID 9301315
1-(4-tert-butylphenyl)sulfonyl-4-[(1S,2S)-2-methylcyclohexyl]piperazine
CID 1459965
2-(4-sulfamoylpiperazine-1-carbonyl)cyclohexane-1-carboxylic acid
CID 61041905
2-[4-(4-methoxyphenyl)sulfonylpiperazine-1-carbonyl]cyclopropane-1-carboxylic acid
CID 119179393
1-[4-(4-tert-butylphenyl)sulfonylpiperazin-1-yl]-2,2,2-trifluoroethanone
CID 108567599
(E)-4-[4-(4-tert-butylphenyl)sulfonylpiperazin-1-yl]-4-oxobut-2-enoic acid
CID 17377417
2-[4-(2-carboxycyclohexanecarbonyl)piperazine-1-carbonyl]cyclohexane-1-carboxylic acid
CID 4025165
[1-(4-tert-butylphenyl)sulfonylpiperidin-4-yl]-piperazin-1-ylmethanone;hydrochloride
CID 119401603
trans-[2-[4-(4-tert-butylphenyl)sulfonylpiperazin-1-yl]-2-oxoethyl] (1R,2R)-2-methylcyclopropane-1-carboxylate
CID 9230392
cis-[2-[4-(4-tert-butylphenyl)sulfonylpiperazin-1-yl]-2-oxoethyl] (1R,2S)-2-methylcyclopropane-1-carboxylate
CID 9230393
[4-(4-chlorophenyl)sulfonylpiperazin-1-yl]-[(1R,2R)-2-methylcyclopropyl]methanone
CID 9496065

Frequently Asked Questions

What is the IUPAC name of cis-(1R,2S)-2-[4-(4-tert-butylphenyl)sulfonylpiperazine-1-carbonyl]cyclohexane-1-carboxylic acid?
The IUPAC name of cis-(1R,2S)-2-[4-(4-tert-butylphenyl)sulfonylpiperazine-1-carbonyl]cyclohexane-1-carboxylic acid (CID 27527765) is cis-(1R,2S)-2-[4-(4-tert-butylphenyl)sulfonylpiperazine-1-carbonyl]cyclohexane-1-carboxylic acid.
What is the SMILES notation for cis-(1R,2S)-2-[4-(4-tert-butylphenyl)sulfonylpiperazine-1-carbonyl]cyclohexane-1-carboxylic acid?
The canonical SMILES for cis-(1R,2S)-2-[4-(4-tert-butylphenyl)sulfonylpiperazine-1-carbonyl]cyclohexane-1-carboxylic acid is CC(C)(C)c1ccc(S(=O)(=O)N2CCN(C(=O)[C@H]3CCCC[C@H]3C(=O)O)CC2)cc1.
What is the InChIKey of cis-(1R,2S)-2-[4-(4-tert-butylphenyl)sulfonylpiperazine-1-carbonyl]cyclohexane-1-carboxylic acid?
The InChIKey is OQSZMBDQTJERRX-RBUKOAKNSA-N. The full InChI is InChI=1S/C22H32N2O5S/c1-22(2,3)16-8-10-17(11-9-16)30(28,29)24-14-12-23(13-15-24)20(25)18-6-4-5-7-19(18)21(26)27/h8-11,18-19H,4-7,12-15H2,1-3H3,(H,26,27)/t18-,19+/m0/s1.
What are the key properties of cis-(1R,2S)-2-[4-(4-tert-butylphenyl)sulfonylpiperazine-1-carbonyl]cyclohexane-1-carboxylic acid?
cis-(1R,2S)-2-[4-(4-tert-butylphenyl)sulfonylpiperazine-1-carbonyl]cyclohexane-1-carboxylic acid has a molecular weight of 436.57 g/mol, XLogP of 2.71, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for cis-(1R,2S)-2-[4-(4-tert-butylphenyl)sulfonylpiperazine-1-carbonyl]cyclohexane-1-carboxylic acid is sourced from PubChem (CID 27527765), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).