1,4-dihydroxy-2-methyl-5-[(4-methylphenoxy)sulfinylamino]benzene;N-(2,5-dihydroxy-4-methylphenyl)acetamide;N-(2,5-dihydroxy-4-methylphenyl)-4-dodecoxybenzamide;1-[(4-dodecoxyphenoxy)sulfinylamino]-2,5-dihydroxy-4-methylbenzene

C74H100N4O16S2 — CID 91486786

IUPAC1,4-dihydroxy-2-methyl-5-[(4-methylphenoxy)sulfinylamino]benzene;N-(2,5-dihydroxy-4-methylphenyl)acetamide;N-(2,5-dihydroxy-4-methylphenyl)-4-dodecoxybenzamide;1-[(4-dodecoxyphenoxy)sulfinylamino]-2,5-dihydroxy-4-methylbenzene
SMILESCC(=O)Nc1cc(O)c(C)cc1O.CCCCCCCCCCCCOc1ccc(C(=O)Nc2cc(O)c(C)cc2O)cc1.CCCCCCCCCCCCOc1ccc(OS(=O)Nc2cc(O)c(C)cc2O)cc1.Cc1ccc(OS(=O)Nc2cc(O)c(C)cc2O)cc1
InChIInChI=1S/C26H37NO4.C25H37NO5S.C14H15NO4S.C9H11NO3/c1-3-4-5-6-7-8-9-10-11-12-17-31-22-15-13-21(14-16-22)26(30)27-23-19-24(28)20(2)18-25(23)29;1-3-4-5-6-7-8-9-10-11-12-17-30-21-13-15-22(16-14-21)31-32(29)26-23-19-24(27)20(2)18-25(23)28;1-9-3-5-11(6-4-9)19-20(18)15-12-8-13(16)10(2)7-14(12)17;1-5-3-9(13)7(4-8(5)12)10-6(2)11/h13-16,18-19,28-29H,3-12,17H2,1-2H3,(H,27,30);13-16,18-19,26-28H,3-12,17H2,1-2H3;3-8,15-17H,1-2H3;3-4,12-13H,1-2H3,(H,10,11)
InChIKeyIXSCZNMRQYGODX-UHFFFAOYSA-N
MW1365.76 g/mol
LogP17.88
Rot. Bonds35

About 1,4-dihydroxy-2-methyl-5-[(4-methylphenoxy)sulfinylamino]benzene;N-(2,5-dihydroxy-4-methylphenyl)acetamide;N-(2,5-dihydroxy-4-methylphenyl)-4-dodecoxybenzamide;1-[(4-dodecoxyphenoxy)sulfinylamino]-2,5-dihydroxy-4-methylbenzene

1,4-dihydroxy-2-methyl-5-[(4-methylphenoxy)sulfinylamino]benzene;N-(2,5-dihydroxy-4-methylphenyl)acetamide;N-(2,5-dihydroxy-4-methylphenyl)-4-dodecoxybenzamide;1-[(4-dodecoxyphenoxy)sulfinylamino]-2,5-dihydroxy-4-methylbenzene (PubChem CID 91486786) has the molecular formula C74H100N4O16S2 and a molecular weight of 1365.76 g/mol. Its IUPAC name is 1,4-dihydroxy-2-methyl-5-[(4-methylphenoxy)sulfinylamino]benzene;N-(2,5-dihydroxy-4-methylphenyl)acetamide;N-(2,5-dihydroxy-4-methylphenyl)-4-dodecoxybenzamide;1-[(4-dodecoxyphenoxy)sulfinylamino]-2,5-dihydroxy-4-methylbenzene.

Molecular Properties

Compound Name1,4-dihydroxy-2-methyl-5-[(4-methylphenoxy)sulfinylamino]benzene;N-(2,5-dihydroxy-4-methylphenyl)acetamide;N-(2,5-dihydroxy-4-methylphenyl)-4-dodecoxybenzamide;1-[(4-dodecoxyphenoxy)sulfinylamino]-2,5-dihydroxy-4-methylbenzene
PubChem CID91486786
Molecular FormulaC74H100N4O16S2
Molecular Weight1365.76 g/mol
Exact Mass1364.66
IUPAC Name1,4-dihydroxy-2-methyl-5-[(4-methylphenoxy)sulfinylamino]benzene;N-(2,5-dihydroxy-4-methylphenyl)acetamide;N-(2,5-dihydroxy-4-methylphenyl)-4-dodecoxybenzamide;1-[(4-dodecoxyphenoxy)sulfinylamino]-2,5-dihydroxy-4-methylbenzene
SMILESCC(=O)Nc1cc(O)c(C)cc1O.CCCCCCCCCCCCOc1ccc(C(=O)Nc2cc(O)c(C)cc2O)cc1.CCCCCCCCCCCCOc1ccc(OS(=O)Nc2cc(O)c(C)cc2O)cc1.Cc1ccc(OS(=O)Nc2cc(O)c(C)cc2O)cc1
InChIInChI=1S/C26H37NO4.C25H37NO5S.C14H15NO4S.C9H11NO3/c1-3-4-5-6-7-8-9-10-11-12-17-31-22-15-13-21(14-16-22)26(30)27-23-19-24(28)20(2)18-25(23)29;1-3-4-5-6-7-8-9-10-11-12-17-30-21-13-15-22(16-14-21)31-32(29)26-23-19-24(27)20(2)18-25(23)28;1-9-3-5-11(6-4-9)19-20(18)15-12-8-13(16)10(2)7-14(12)17;1-5-3-9(13)7(4-8(5)12)10-6(2)11/h13-16,18-19,28-29H,3-12,17H2,1-2H3,(H,27,30);13-16,18-19,26-28H,3-12,17H2,1-2H3;3-8,15-17H,1-2H3;3-4,12-13H,1-2H3,(H,10,11)
InChIKeyIXSCZNMRQYGODX-UHFFFAOYSA-N
XLogP17.88
TPSA315.16 Ų
H-Bond Donors12
H-Bond Acceptors16
Rotatable Bonds35
Heavy Atoms96
Complexity—

Lipinski Rule of Five

4 violations

RuleValue
MW ≤ 5001365.76
LogP ≤ 517.88
H-Bond Donors ≤ 512
H-Bond Acceptors ≤ 1016

Computed Properties (RDKit)

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

Analyze 1,4-dihydroxy-2-methyl-5-[(4-methylphenoxy)sulfinylamino]benzene;N-(2,5-dihydroxy-4-methylphenyl)acetamide;N-(2,5-dihydroxy-4-methylphenyl)-4-dodecoxybenzamide;1-[(4-dodecoxyphenoxy)sulfinylamino]-2,5-dihydroxy-4-methylbenzene with MolForge

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Related Compounds

N-[5-[(4-dodecoxyphenoxy)sulfinylamino]-2-hydroxy-4-methylphenyl]benzamide
CID 18717002
N-(2,5-dimethylphenyl)-4-pentoxybenzamide
CID 4935012
3-[(4-hexoxybenzoyl)amino]-4-hydroxybenzoic acid
CID 108753903
4-heptoxy-N-[4-[4-[(4-heptoxybenzoyl)amino]-3-methylphenyl]-2-methylphenyl]benzamide
CID 4951178
4-hexoxy-N-(4-iodo-2-methylphenyl)benzamide
CID 19170785
3-[(4-decoxybenzoyl)amino]-4-methyl-N-(2-methylsulfinylethyl)benzamide
CID 19813902
2-[3-[(4-hexoxybenzoyl)amino]-4-hydroxyphenyl]acetic acid
CID 108764248
4-pentoxy-N-(2,4,6-trimethylphenyl)benzamide
CID 4935004
4-butoxy-N-[4-[4-[(4-butoxybenzoyl)amino]-3-methylphenyl]-2-methylphenyl]benzamide
CID 4190773
1-(4-pentoxyphenyl)ethanone;1,4-xylene
CID 142206673
N-(3,5-dihydroxyphenyl)-4-dodecoxybenzamide
CID 91741143
2-chloro-4,6-dimethylphenol;1-chloro-5-[(4-dodecoxyphenoxy)sulfinylamino]-2-hydroxy-3-methylbenzene
CID 91080441

Frequently Asked Questions

What is the IUPAC name of 1,4-dihydroxy-2-methyl-5-[(4-methylphenoxy)sulfinylamino]benzene;N-(2,5-dihydroxy-4-methylphenyl)acetamide;N-(2,5-dihydroxy-4-methylphenyl)-4-dodecoxybenzamide;1-[(4-dodecoxyphenoxy)sulfinylamino]-2,5-dihydroxy-4-methylbenzene?
The IUPAC name of 1,4-dihydroxy-2-methyl-5-[(4-methylphenoxy)sulfinylamino]benzene;N-(2,5-dihydroxy-4-methylphenyl)acetamide;N-(2,5-dihydroxy-4-methylphenyl)-4-dodecoxybenzamide;1-[(4-dodecoxyphenoxy)sulfinylamino]-2,5-dihydroxy-4-methylbenzene (CID 91486786) is 1,4-dihydroxy-2-methyl-5-[(4-methylphenoxy)sulfinylamino]benzene;N-(2,5-dihydroxy-4-methylphenyl)acetamide;N-(2,5-dihydroxy-4-methylphenyl)-4-dodecoxybenzamide;1-[(4-dodecoxyphenoxy)sulfinylamino]-2,5-dihydroxy-4-methylbenzene.
What is the SMILES notation for 1,4-dihydroxy-2-methyl-5-[(4-methylphenoxy)sulfinylamino]benzene;N-(2,5-dihydroxy-4-methylphenyl)acetamide;N-(2,5-dihydroxy-4-methylphenyl)-4-dodecoxybenzamide;1-[(4-dodecoxyphenoxy)sulfinylamino]-2,5-dihydroxy-4-methylbenzene?
The canonical SMILES for 1,4-dihydroxy-2-methyl-5-[(4-methylphenoxy)sulfinylamino]benzene;N-(2,5-dihydroxy-4-methylphenyl)acetamide;N-(2,5-dihydroxy-4-methylphenyl)-4-dodecoxybenzamide;1-[(4-dodecoxyphenoxy)sulfinylamino]-2,5-dihydroxy-4-methylbenzene is CC(=O)Nc1cc(O)c(C)cc1O.CCCCCCCCCCCCOc1ccc(C(=O)Nc2cc(O)c(C)cc2O)cc1.CCCCCCCCCCCCOc1ccc(OS(=O)Nc2cc(O)c(C)cc2O)cc1.Cc1ccc(OS(=O)Nc2cc(O)c(C)cc2O)cc1.
What is the InChIKey of 1,4-dihydroxy-2-methyl-5-[(4-methylphenoxy)sulfinylamino]benzene;N-(2,5-dihydroxy-4-methylphenyl)acetamide;N-(2,5-dihydroxy-4-methylphenyl)-4-dodecoxybenzamide;1-[(4-dodecoxyphenoxy)sulfinylamino]-2,5-dihydroxy-4-methylbenzene?
The InChIKey is IXSCZNMRQYGODX-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H37NO4.C25H37NO5S.C14H15NO4S.C9H11NO3/c1-3-4-5-6-7-8-9-10-11-12-17-31-22-15-13-21(14-16-22)26(30)27-23-19-24(28)20(2)18-25(23)29;1-3-4-5-6-7-8-9-10-11-12-17-30-21-13-15-22(16-14-21)31-32(29)26-23-19-24(27)20(2)18-25(23)28;1-9-3-5-11(6-4-9)19-20(18)15-12-8-13(16)10(2)7-14(12)17;1-5-3-9(13)7(4-8(5)12)10-6(2)11/h13-16,18-19,28-29H,3-12,17H2,1-2H3,(H,27,30);13-16,18-19,26-28H,3-12,17H2,1-2H3;3-8,15-17H,1-2H3;3-4,12-13H,1-2H3,(H,10,11).
What are the key properties of 1,4-dihydroxy-2-methyl-5-[(4-methylphenoxy)sulfinylamino]benzene;N-(2,5-dihydroxy-4-methylphenyl)acetamide;N-(2,5-dihydroxy-4-methylphenyl)-4-dodecoxybenzamide;1-[(4-dodecoxyphenoxy)sulfinylamino]-2,5-dihydroxy-4-methylbenzene?
1,4-dihydroxy-2-methyl-5-[(4-methylphenoxy)sulfinylamino]benzene;N-(2,5-dihydroxy-4-methylphenyl)acetamide;N-(2,5-dihydroxy-4-methylphenyl)-4-dodecoxybenzamide;1-[(4-dodecoxyphenoxy)sulfinylamino]-2,5-dihydroxy-4-methylbenzene has a molecular weight of 1365.76 g/mol, XLogP of 17.88, 35 rotatable bonds, 12 hydrogen bond donors, and 16 hydrogen bond acceptors.
Where does this data come from?
All data for 1,4-dihydroxy-2-methyl-5-[(4-methylphenoxy)sulfinylamino]benzene;N-(2,5-dihydroxy-4-methylphenyl)acetamide;N-(2,5-dihydroxy-4-methylphenyl)-4-dodecoxybenzamide;1-[(4-dodecoxyphenoxy)sulfinylamino]-2,5-dihydroxy-4-methylbenzene is sourced from PubChem (CID 91486786), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).