2-amino-N-[2,4-dihydroxy-3-(3-methylcyclohex-2-en-1-yl)-6-pentylphenyl]sulfonylpropanamide

C21H32N2O5S — CID 155576141

IUPAC2-amino-N-[2,4-dihydroxy-3-(3-methylcyclohex-2-en-1-yl)-6-pentylphenyl]sulfonylpropanamide
SMILESCCCCCc1cc(O)c(C2C=C(C)CCC2)c(O)c1S(=O)(=O)NC(=O)C(C)N
InChIInChI=1S/C21H32N2O5S/c1-4-5-6-9-16-12-17(24)18(15-10-7-8-13(2)11-15)19(25)20(16)29(27,28)23-21(26)14(3)22/h11-12,14-15,24-25H,4-10,22H2,1-3H3,(H,23,26)
InChIKeyUKMBKLFVZMDVTJ-UHFFFAOYSA-N
MW424.56 g/mol
LogP3.20
Rot. Bonds8

About 2-amino-N-[2,4-dihydroxy-3-(3-methylcyclohex-2-en-1-yl)-6-pentylphenyl]sulfonylpropanamide

2-amino-N-[2,4-dihydroxy-3-(3-methylcyclohex-2-en-1-yl)-6-pentylphenyl]sulfonylpropanamide (PubChem CID 155576141) has the molecular formula C21H32N2O5S and a molecular weight of 424.56 g/mol. Its IUPAC name is 2-amino-N-[2,4-dihydroxy-3-(3-methylcyclohex-2-en-1-yl)-6-pentylphenyl]sulfonylpropanamide.

Molecular Properties

Compound Name2-amino-N-[2,4-dihydroxy-3-(3-methylcyclohex-2-en-1-yl)-6-pentylphenyl]sulfonylpropanamide
PubChem CID155576141
Molecular FormulaC21H32N2O5S
Molecular Weight424.56 g/mol
Exact Mass424.20
IUPAC Name2-amino-N-[2,4-dihydroxy-3-(3-methylcyclohex-2-en-1-yl)-6-pentylphenyl]sulfonylpropanamide
SMILESCCCCCc1cc(O)c(C2C=C(C)CCC2)c(O)c1S(=O)(=O)NC(=O)C(C)N
InChIInChI=1S/C21H32N2O5S/c1-4-5-6-9-16-12-17(24)18(15-10-7-8-13(2)11-15)19(25)20(16)29(27,28)23-21(26)14(3)22/h11-12,14-15,24-25H,4-10,22H2,1-3H3,(H,23,26)
InChIKeyUKMBKLFVZMDVTJ-UHFFFAOYSA-N
XLogP3.20
TPSA129.72 Ų
H-Bond Donors4
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500424.56
LogP ≤ 53.20
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 106

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-(3-methylcyclohex-2-en-1-yl)-4-methylsulfonyl-5-pentylbenzene-1,3-diol
CID 155576080
methyl 2,4-dihydroxy-3-(3-methylcyclohex-2-en-1-yl)-6-pentylbenzoate
CID 135244511
2,4-dihydroxy-3-(3-methylcyclohex-2-en-1-yl)-6-pentylbenzamide;2,4-dihydroxy-3-(3-methylcyclohex-2-en-1-yl)-6-pentylbenzoic acid
CID 167689119
cyclopentanamine;N-cyclopentyl-2,4-dihydroxy-3-(3-methylcyclohex-2-en-1-yl)-6-pentylbenzamide;2,4-dihydroxy-3-(3-methylcyclohex-2-en-1-yl)-6-pentylbenzoic acid
CID 167656101
4-[(1S)-3-methylcyclohex-2-en-1-yl]-5-pentylbenzene-1,3-diol
CID 153373534
2-(3-methylcyclohex-2-en-1-yl)-5-pentyl-4-(1H-pyrazol-5-yl)benzene-1,3-diol
CID 155575440
(1-methylcyclopropyl) N-[[2,4-dihydroxy-3-(3-methylcyclohex-2-en-1-yl)-6-pentylphenyl]methyl]carbamate
CID 166514098
N-[2,4-dihydroxy-3-(3-methyl-6-prop-1-en-2-ylcyclohex-2-en-1-yl)-6-pentylphenyl]sulfonylbenzamide
CID 155576218
2-(3-methylcyclohex-2-en-1-yl)-5-pentyl-4-(2H-tetrazol-5-yl)benzene-1,3-diol
CID 155575300
4-[(1S)-3-methylcyclohex-2-en-1-yl]-5-pentylbenzene-1,3-diol;prop-1-ene
CID 153373533
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
4-(4,5-dihydro-1,3-oxazol-2-yl)-2-(3-methylcyclohex-2-en-1-yl)-5-pentylbenzene-1,3-diol
CID 155575428

Frequently Asked Questions

What is the IUPAC name of 2-amino-N-[2,4-dihydroxy-3-(3-methylcyclohex-2-en-1-yl)-6-pentylphenyl]sulfonylpropanamide?
The IUPAC name of 2-amino-N-[2,4-dihydroxy-3-(3-methylcyclohex-2-en-1-yl)-6-pentylphenyl]sulfonylpropanamide (CID 155576141) is 2-amino-N-[2,4-dihydroxy-3-(3-methylcyclohex-2-en-1-yl)-6-pentylphenyl]sulfonylpropanamide.
What is the SMILES notation for 2-amino-N-[2,4-dihydroxy-3-(3-methylcyclohex-2-en-1-yl)-6-pentylphenyl]sulfonylpropanamide?
The canonical SMILES for 2-amino-N-[2,4-dihydroxy-3-(3-methylcyclohex-2-en-1-yl)-6-pentylphenyl]sulfonylpropanamide is CCCCCc1cc(O)c(C2C=C(C)CCC2)c(O)c1S(=O)(=O)NC(=O)C(C)N.
What is the InChIKey of 2-amino-N-[2,4-dihydroxy-3-(3-methylcyclohex-2-en-1-yl)-6-pentylphenyl]sulfonylpropanamide?
The InChIKey is UKMBKLFVZMDVTJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H32N2O5S/c1-4-5-6-9-16-12-17(24)18(15-10-7-8-13(2)11-15)19(25)20(16)29(27,28)23-21(26)14(3)22/h11-12,14-15,24-25H,4-10,22H2,1-3H3,(H,23,26).
What are the key properties of 2-amino-N-[2,4-dihydroxy-3-(3-methylcyclohex-2-en-1-yl)-6-pentylphenyl]sulfonylpropanamide?
2-amino-N-[2,4-dihydroxy-3-(3-methylcyclohex-2-en-1-yl)-6-pentylphenyl]sulfonylpropanamide has a molecular weight of 424.56 g/mol, XLogP of 3.20, 8 rotatable bonds, 4 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-amino-N-[2,4-dihydroxy-3-(3-methylcyclohex-2-en-1-yl)-6-pentylphenyl]sulfonylpropanamide is sourced from PubChem (CID 155576141), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).