2,4-dihydroxy-3-(3-methylcyclohex-2-en-1-yl)-6-pentylbenzoic acid;[2,4-dihydroxy-3-(3-methylcyclohex-2-en-1-yl)-6-pentylphenyl]-(4-methylsulfonylpiperazin-1-yl)methanone;1-methylsulfonylpiperazine

C48H74N4O11S2 — CID 167639183

IUPAC2,4-dihydroxy-3-(3-methylcyclohex-2-en-1-yl)-6-pentylbenzoic acid;[2,4-dihydroxy-3-(3-methylcyclohex-2-en-1-yl)-6-pentylphenyl]-(4-methylsulfonylpiperazin-1-yl)methanone;1-methylsulfonylpiperazine
SMILESCCCCCc1cc(O)c(C2C=C(C)CCC2)c(O)c1C(=O)N1CCN(S(C)(=O)=O)CC1.CCCCCc1cc(O)c(C2C=C(C)CCC2)c(O)c1C(=O)O.CS(=O)(=O)N1CCNCC1
InChIInChI=1S/C24H36N2O5S.C19H26O4.C5H12N2O2S/c1-4-5-6-9-19-16-20(27)21(18-10-7-8-17(2)15-18)23(28)22(19)24(29)25-11-13-26(14-12-25)32(3,30)31;1-3-4-5-8-14-11-15(20)16(18(21)17(14)19(22)23)13-9-6-7-12(2)10-13;1-10(8,9)7-4-2-6-3-5-7/h15-16,18,27-28H,4-14H2,1-3H3;10-11,13,20-21H,3-9H2,1-2H3,(H,22,23);6H,2-5H2,1H3
InChIKeyOXOQCIPHEARRNJ-UHFFFAOYSA-N
MW947.27 g/mol
LogP7.36
Rot. Bonds14

About 2,4-dihydroxy-3-(3-methylcyclohex-2-en-1-yl)-6-pentylbenzoic acid;[2,4-dihydroxy-3-(3-methylcyclohex-2-en-1-yl)-6-pentylphenyl]-(4-methylsulfonylpiperazin-1-yl)methanone;1-methylsulfonylpiperazine

2,4-dihydroxy-3-(3-methylcyclohex-2-en-1-yl)-6-pentylbenzoic acid;[2,4-dihydroxy-3-(3-methylcyclohex-2-en-1-yl)-6-pentylphenyl]-(4-methylsulfonylpiperazin-1-yl)methanone;1-methylsulfonylpiperazine (PubChem CID 167639183) has the molecular formula C48H74N4O11S2 and a molecular weight of 947.27 g/mol. Its IUPAC name is 2,4-dihydroxy-3-(3-methylcyclohex-2-en-1-yl)-6-pentylbenzoic acid;[2,4-dihydroxy-3-(3-methylcyclohex-2-en-1-yl)-6-pentylphenyl]-(4-methylsulfonylpiperazin-1-yl)methanone;1-methylsulfonylpiperazine.

Molecular Properties

Compound Name2,4-dihydroxy-3-(3-methylcyclohex-2-en-1-yl)-6-pentylbenzoic acid;[2,4-dihydroxy-3-(3-methylcyclohex-2-en-1-yl)-6-pentylphenyl]-(4-methylsulfonylpiperazin-1-yl)methanone;1-methylsulfonylpiperazine
PubChem CID167639183
Molecular FormulaC48H74N4O11S2
Molecular Weight947.27 g/mol
Exact Mass946.48
IUPAC Name2,4-dihydroxy-3-(3-methylcyclohex-2-en-1-yl)-6-pentylbenzoic acid;[2,4-dihydroxy-3-(3-methylcyclohex-2-en-1-yl)-6-pentylphenyl]-(4-methylsulfonylpiperazin-1-yl)methanone;1-methylsulfonylpiperazine
SMILESCCCCCc1cc(O)c(C2C=C(C)CCC2)c(O)c1C(=O)N1CCN(S(C)(=O)=O)CC1.CCCCCc1cc(O)c(C2C=C(C)CCC2)c(O)c1C(=O)O.CS(=O)(=O)N1CCNCC1
InChIInChI=1S/C24H36N2O5S.C19H26O4.C5H12N2O2S/c1-4-5-6-9-19-16-20(27)21(18-10-7-8-17(2)15-18)23(28)22(19)24(29)25-11-13-26(14-12-25)32(3,30)31;1-3-4-5-8-14-11-15(20)16(18(21)17(14)19(22)23)13-9-6-7-12(2)10-13;1-10(8,9)7-4-2-6-3-5-7/h15-16,18,27-28H,4-14H2,1-3H3;10-11,13,20-21H,3-9H2,1-2H3,(H,22,23);6H,2-5H2,1H3
InChIKeyOXOQCIPHEARRNJ-UHFFFAOYSA-N
XLogP7.36
TPSA225.32 Ų
H-Bond Donors6
H-Bond Acceptors11
Rotatable Bonds14
Heavy Atoms65
Complexity—

Lipinski Rule of Five

4 violations

RuleValue
MW ≤ 500947.27
LogP ≤ 57.36
H-Bond Donors ≤ 56
H-Bond Acceptors ≤ 1011

Computed Properties (RDKit)

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

Analyze 2,4-dihydroxy-3-(3-methylcyclohex-2-en-1-yl)-6-pentylbenzoic acid;[2,4-dihydroxy-3-(3-methylcyclohex-2-en-1-yl)-6-pentylphenyl]-(4-methylsulfonylpiperazin-1-yl)methanone;1-methylsulfonylpiperazine with MolForge

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

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of 2,4-dihydroxy-3-(3-methylcyclohex-2-en-1-yl)-6-pentylbenzoic acid;[2,4-dihydroxy-3-(3-methylcyclohex-2-en-1-yl)-6-pentylphenyl]-(4-methylsulfonylpiperazin-1-yl)methanone;1-methylsulfonylpiperazine?
The IUPAC name of 2,4-dihydroxy-3-(3-methylcyclohex-2-en-1-yl)-6-pentylbenzoic acid;[2,4-dihydroxy-3-(3-methylcyclohex-2-en-1-yl)-6-pentylphenyl]-(4-methylsulfonylpiperazin-1-yl)methanone;1-methylsulfonylpiperazine (CID 167639183) is 2,4-dihydroxy-3-(3-methylcyclohex-2-en-1-yl)-6-pentylbenzoic acid;[2,4-dihydroxy-3-(3-methylcyclohex-2-en-1-yl)-6-pentylphenyl]-(4-methylsulfonylpiperazin-1-yl)methanone;1-methylsulfonylpiperazine.
What is the SMILES notation for 2,4-dihydroxy-3-(3-methylcyclohex-2-en-1-yl)-6-pentylbenzoic acid;[2,4-dihydroxy-3-(3-methylcyclohex-2-en-1-yl)-6-pentylphenyl]-(4-methylsulfonylpiperazin-1-yl)methanone;1-methylsulfonylpiperazine?
The canonical SMILES for 2,4-dihydroxy-3-(3-methylcyclohex-2-en-1-yl)-6-pentylbenzoic acid;[2,4-dihydroxy-3-(3-methylcyclohex-2-en-1-yl)-6-pentylphenyl]-(4-methylsulfonylpiperazin-1-yl)methanone;1-methylsulfonylpiperazine is CCCCCc1cc(O)c(C2C=C(C)CCC2)c(O)c1C(=O)N1CCN(S(C)(=O)=O)CC1.CCCCCc1cc(O)c(C2C=C(C)CCC2)c(O)c1C(=O)O.CS(=O)(=O)N1CCNCC1.
What is the InChIKey of 2,4-dihydroxy-3-(3-methylcyclohex-2-en-1-yl)-6-pentylbenzoic acid;[2,4-dihydroxy-3-(3-methylcyclohex-2-en-1-yl)-6-pentylphenyl]-(4-methylsulfonylpiperazin-1-yl)methanone;1-methylsulfonylpiperazine?
The InChIKey is OXOQCIPHEARRNJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H36N2O5S.C19H26O4.C5H12N2O2S/c1-4-5-6-9-19-16-20(27)21(18-10-7-8-17(2)15-18)23(28)22(19)24(29)25-11-13-26(14-12-25)32(3,30)31;1-3-4-5-8-14-11-15(20)16(18(21)17(14)19(22)23)13-9-6-7-12(2)10-13;1-10(8,9)7-4-2-6-3-5-7/h15-16,18,27-28H,4-14H2,1-3H3;10-11,13,20-21H,3-9H2,1-2H3,(H,22,23);6H,2-5H2,1H3.
What are the key properties of 2,4-dihydroxy-3-(3-methylcyclohex-2-en-1-yl)-6-pentylbenzoic acid;[2,4-dihydroxy-3-(3-methylcyclohex-2-en-1-yl)-6-pentylphenyl]-(4-methylsulfonylpiperazin-1-yl)methanone;1-methylsulfonylpiperazine?
2,4-dihydroxy-3-(3-methylcyclohex-2-en-1-yl)-6-pentylbenzoic acid;[2,4-dihydroxy-3-(3-methylcyclohex-2-en-1-yl)-6-pentylphenyl]-(4-methylsulfonylpiperazin-1-yl)methanone;1-methylsulfonylpiperazine has a molecular weight of 947.27 g/mol, XLogP of 7.36, 14 rotatable bonds, 6 hydrogen bond donors, and 11 hydrogen bond acceptors.
Where does this data come from?
All data for 2,4-dihydroxy-3-(3-methylcyclohex-2-en-1-yl)-6-pentylbenzoic acid;[2,4-dihydroxy-3-(3-methylcyclohex-2-en-1-yl)-6-pentylphenyl]-(4-methylsulfonylpiperazin-1-yl)methanone;1-methylsulfonylpiperazine is sourced from PubChem (CID 167639183), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).