3,4-dihydroxy-N,N-dioctylbenzenesulfinamide

C22H39NO3S — CID 155197652

IUPAC3,4-dihydroxy-N,N-dioctylbenzenesulfinamide
SMILESCCCCCCCCN(CCCCCCCC)S(=O)c1ccc(O)c(O)c1
InChIInChI=1S/C22H39NO3S/c1-3-5-7-9-11-13-17-23(18-14-12-10-8-6-4-2)27(26)20-15-16-21(24)22(25)19-20/h15-16,19,24-25H,3-14,17-18H2,1-2H3
InChIKeyZULBVGYSOQSGRH-UHFFFAOYSA-N
MW397.63 g/mol
LogP6.14
Rot. Bonds16

About 3,4-dihydroxy-N,N-dioctylbenzenesulfinamide

3,4-dihydroxy-N,N-dioctylbenzenesulfinamide (PubChem CID 155197652) has the molecular formula C22H39NO3S and a molecular weight of 397.63 g/mol. Its IUPAC name is 3,4-dihydroxy-N,N-dioctylbenzenesulfinamide.

Molecular Properties

Compound Name3,4-dihydroxy-N,N-dioctylbenzenesulfinamide
PubChem CID155197652
Molecular FormulaC22H39NO3S
Molecular Weight397.63 g/mol
Exact Mass397.27
IUPAC Name3,4-dihydroxy-N,N-dioctylbenzenesulfinamide
SMILESCCCCCCCCN(CCCCCCCC)S(=O)c1ccc(O)c(O)c1
InChIInChI=1S/C22H39NO3S/c1-3-5-7-9-11-13-17-23(18-14-12-10-8-6-4-2)27(26)20-15-16-21(24)22(25)19-20/h15-16,19,24-25H,3-14,17-18H2,1-2H3
InChIKeyZULBVGYSOQSGRH-UHFFFAOYSA-N
XLogP6.14
TPSA60.77 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds16
Heavy Atoms27
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500397.63
LogP ≤ 56.14
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'catechol_A(92)', 'substructure': 'N/A'}, {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'catechol', 'substructure': 'N/A'}

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Related Compounds

N-decyl-N-[2-[(3,4-dihydroxyphenyl)sulfanyl-methylamino]ethyl]-3,4-dihydroxybenzenesulfinamide
CID 155197613
N-(3,4-dihydroxyphenyl)-N-octadecylpropanamide
CID 54000913
N-(3,4-dihydroxyphenyl)-N-hexylpropanamide
CID 54572400
N-(3,4-dihydroxyphenyl)-N-pentylpropanamide
CID 54195244
N-(benzenesulfonyl)-3,4-dihydroxy-N-octylbenzenesulfonamide
CID 59350260
2-amino-4-(4-pentylphenyl)sulfinylphenol
CID 70533093
2-formyl-N,3-dimethyl-N-pentyl-1H-indole-5-sulfinamide
CID 143170969
3-hexylsulfinylnaphthalen-1-ol
CID 91900118
4,5-didecylbenzene-1,2-diol
CID 15667809
2,3-dihexylbenzene-1,4-diol
CID 69329716
4-[2-[pentyl(propyl)amino]ethyl]benzene-1,2-diol;hydrochloride
CID 90672369
N-benzyl-3,4-dihydroxy-N-octylbenzenesulfonamide
CID 59350324

Frequently Asked Questions

What is the IUPAC name of 3,4-dihydroxy-N,N-dioctylbenzenesulfinamide?
The IUPAC name of 3,4-dihydroxy-N,N-dioctylbenzenesulfinamide (CID 155197652) is 3,4-dihydroxy-N,N-dioctylbenzenesulfinamide.
What is the SMILES notation for 3,4-dihydroxy-N,N-dioctylbenzenesulfinamide?
The canonical SMILES for 3,4-dihydroxy-N,N-dioctylbenzenesulfinamide is CCCCCCCCN(CCCCCCCC)S(=O)c1ccc(O)c(O)c1.
What is the InChIKey of 3,4-dihydroxy-N,N-dioctylbenzenesulfinamide?
The InChIKey is ZULBVGYSOQSGRH-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H39NO3S/c1-3-5-7-9-11-13-17-23(18-14-12-10-8-6-4-2)27(26)20-15-16-21(24)22(25)19-20/h15-16,19,24-25H,3-14,17-18H2,1-2H3.
What are the key properties of 3,4-dihydroxy-N,N-dioctylbenzenesulfinamide?
3,4-dihydroxy-N,N-dioctylbenzenesulfinamide has a molecular weight of 397.63 g/mol, XLogP of 6.14, 16 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3,4-dihydroxy-N,N-dioctylbenzenesulfinamide is sourced from PubChem (CID 155197652), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).