N-[2,4-dihydroxy-3-(3-methyl-6-prop-1-en-2-ylcyclohex-2-en-1-yl)-6-pentylphenyl]sulfonylbenzamide

C28H35NO5S — CID 155576218

IUPACN-[2,4-dihydroxy-3-(3-methyl-6-prop-1-en-2-ylcyclohex-2-en-1-yl)-6-pentylphenyl]sulfonylbenzamide
SMILESC=C(C)C1CCC(C)=CC1c1c(O)cc(CCCCC)c(S(=O)(=O)NC(=O)c2ccccc2)c1O
InChIInChI=1S/C28H35NO5S/c1-5-6-8-13-21-17-24(30)25(23-16-19(4)14-15-22(23)18(2)3)26(31)27(21)35(33,34)29-28(32)20-11-9-7-10-12-20/h7,9-12,16-17,22-23,30-31H,2,5-6,8,13-15H2,1,3-4H3,(H,29,32)
InChIKeyBRUOXOFWWWNTBR-UHFFFAOYSA-N
MW497.66 g/mol
LogP5.97
Rot. Bonds9

About N-[2,4-dihydroxy-3-(3-methyl-6-prop-1-en-2-ylcyclohex-2-en-1-yl)-6-pentylphenyl]sulfonylbenzamide

N-[2,4-dihydroxy-3-(3-methyl-6-prop-1-en-2-ylcyclohex-2-en-1-yl)-6-pentylphenyl]sulfonylbenzamide (PubChem CID 155576218) has the molecular formula C28H35NO5S and a molecular weight of 497.66 g/mol. Its IUPAC name is N-[2,4-dihydroxy-3-(3-methyl-6-prop-1-en-2-ylcyclohex-2-en-1-yl)-6-pentylphenyl]sulfonylbenzamide.

Molecular Properties

Compound NameN-[2,4-dihydroxy-3-(3-methyl-6-prop-1-en-2-ylcyclohex-2-en-1-yl)-6-pentylphenyl]sulfonylbenzamide
PubChem CID155576218
Molecular FormulaC28H35NO5S
Molecular Weight497.66 g/mol
Exact Mass497.22
IUPAC NameN-[2,4-dihydroxy-3-(3-methyl-6-prop-1-en-2-ylcyclohex-2-en-1-yl)-6-pentylphenyl]sulfonylbenzamide
SMILESC=C(C)C1CCC(C)=CC1c1c(O)cc(CCCCC)c(S(=O)(=O)NC(=O)c2ccccc2)c1O
InChIInChI=1S/C28H35NO5S/c1-5-6-8-13-21-17-24(30)25(23-16-19(4)14-15-22(23)18(2)3)26(31)27(21)35(33,34)29-28(32)20-11-9-7-10-12-20/h7,9-12,16-17,22-23,30-31H,2,5-6,8,13-15H2,1,3-4H3,(H,29,32)
InChIKeyBRUOXOFWWWNTBR-UHFFFAOYSA-N
XLogP5.97
TPSA103.70 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds9
Heavy Atoms35
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500497.66
LogP ≤ 55.97
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

2,4-dihydroxy-3-[(6S)-3-methyl-6-prop-1-en-2-ylcyclohex-2-en-1-yl]-6-pentylbenzoic acid
CID 5315658
6-heptyl-2,4-dihydroxy-3-[(1R,6R)-3-methyl-6-prop-1-en-2-ylcyclohex-2-en-1-yl]benzoic acid
CID 154673207
4-bromo-2-[(6R)-3-methyl-6-prop-1-en-2-ylcyclohex-2-en-1-yl]-5-pentylbenzene-1,3-diol
CID 10453172
trideuteriomethyl 2,4-dihydroxy-3-[(6R)-3-methyl-6-prop-1-en-2-ylcyclohex-2-en-1-yl]-6-pentylbenzoate
CID 164771338
2,4-dihydroxy-N,N-dimethyl-3-[(1R,6R)-3-methyl-6-prop-1-en-2-ylcyclohex-2-en-1-yl]-6-propylbenzenesulfonamide
CID 165175772
carbanide;chloroplatinum;bis(2,4-dihydroxy-3-(3-methyl-6-prop-1-en-2-ylcyclohex-2-en-1-yl)-6-pentylbenzoic acid);bis(propan-2-ylazanide)
CID 165154322
2,4-dihydroxy-3-[(6S)-3-methyl-6-prop-1-en-2-ylcyclohex-2-en-1-yl]-6-propylbenzoic acid
CID 172516482
hexyl 2,4-dihydroxy-3-[(1R,6R)-3-methyl-6-prop-1-en-2-ylcyclohex-2-en-1-yl]-6-pentylbenzoate
CID 170365325
5-methyl-2-[(6R)-3-methyl-6-prop-1-en-2-ylcyclohex-2-en-1-yl]-3-pentylphenol
CID 158228926
2,4-dihydroxy-3-[(6R)-3-methyl-6-prop-1-en-2-ylcyclohex-2-en-1-yl]-6-pentylbenzoic acid;2-methylbutane;2-[(6R)-3-methyl-6-prop-1-en-2-ylcyclohex-2-en-1-yl]-5-pentylbenzene-1,3-diol
CID 145383676
ethyl 2,4-dihydroxy-6-pentyl-3-[(6S)-6-prop-1-en-2-yl-3-(trideuteriomethyl)cyclohex-2-en-1-yl]benzoate
CID 167362663
2-(3-methyl-6-prop-1-en-2-ylcyclohex-2-en-1-yl)-4-(oxetan-2-yl)-5-pentylbenzene-1,3-diol
CID 155575289

Frequently Asked Questions

What is the IUPAC name of N-[2,4-dihydroxy-3-(3-methyl-6-prop-1-en-2-ylcyclohex-2-en-1-yl)-6-pentylphenyl]sulfonylbenzamide?
The IUPAC name of N-[2,4-dihydroxy-3-(3-methyl-6-prop-1-en-2-ylcyclohex-2-en-1-yl)-6-pentylphenyl]sulfonylbenzamide (CID 155576218) is N-[2,4-dihydroxy-3-(3-methyl-6-prop-1-en-2-ylcyclohex-2-en-1-yl)-6-pentylphenyl]sulfonylbenzamide.
What is the SMILES notation for N-[2,4-dihydroxy-3-(3-methyl-6-prop-1-en-2-ylcyclohex-2-en-1-yl)-6-pentylphenyl]sulfonylbenzamide?
The canonical SMILES for N-[2,4-dihydroxy-3-(3-methyl-6-prop-1-en-2-ylcyclohex-2-en-1-yl)-6-pentylphenyl]sulfonylbenzamide is C=C(C)C1CCC(C)=CC1c1c(O)cc(CCCCC)c(S(=O)(=O)NC(=O)c2ccccc2)c1O.
What is the InChIKey of N-[2,4-dihydroxy-3-(3-methyl-6-prop-1-en-2-ylcyclohex-2-en-1-yl)-6-pentylphenyl]sulfonylbenzamide?
The InChIKey is BRUOXOFWWWNTBR-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H35NO5S/c1-5-6-8-13-21-17-24(30)25(23-16-19(4)14-15-22(23)18(2)3)26(31)27(21)35(33,34)29-28(32)20-11-9-7-10-12-20/h7,9-12,16-17,22-23,30-31H,2,5-6,8,13-15H2,1,3-4H3,(H,29,32).
What are the key properties of N-[2,4-dihydroxy-3-(3-methyl-6-prop-1-en-2-ylcyclohex-2-en-1-yl)-6-pentylphenyl]sulfonylbenzamide?
N-[2,4-dihydroxy-3-(3-methyl-6-prop-1-en-2-ylcyclohex-2-en-1-yl)-6-pentylphenyl]sulfonylbenzamide has a molecular weight of 497.66 g/mol, XLogP of 5.97, 9 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[2,4-dihydroxy-3-(3-methyl-6-prop-1-en-2-ylcyclohex-2-en-1-yl)-6-pentylphenyl]sulfonylbenzamide is sourced from PubChem (CID 155576218), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).