N-(benzenesulfonyl)-3,4-dihydroxy-N-octylbenzenesulfonamide

C20H27NO6S2 — CID 59350260

IUPACN-(benzenesulfonyl)-3,4-dihydroxy-N-octylbenzenesulfonamide
SMILESCCCCCCCCN(S(=O)(=O)c1ccccc1)S(=O)(=O)c1ccc(O)c(O)c1
InChIInChI=1S/C20H27NO6S2/c1-2-3-4-5-6-10-15-21(28(24,25)17-11-8-7-9-12-17)29(26,27)18-13-14-19(22)20(23)16-18/h7-9,11-14,16,22-23H,2-6,10,15H2,1H3
InChIKeyFEKSAJOCLYYMFL-UHFFFAOYSA-N
MW441.57 g/mol
LogP3.84
Rot. Bonds11

About N-(benzenesulfonyl)-3,4-dihydroxy-N-octylbenzenesulfonamide

N-(benzenesulfonyl)-3,4-dihydroxy-N-octylbenzenesulfonamide (PubChem CID 59350260) has the molecular formula C20H27NO6S2 and a molecular weight of 441.57 g/mol. Its IUPAC name is N-(benzenesulfonyl)-3,4-dihydroxy-N-octylbenzenesulfonamide.

Molecular Properties

Compound NameN-(benzenesulfonyl)-3,4-dihydroxy-N-octylbenzenesulfonamide
PubChem CID59350260
Molecular FormulaC20H27NO6S2
Molecular Weight441.57 g/mol
Exact Mass441.13
IUPAC NameN-(benzenesulfonyl)-3,4-dihydroxy-N-octylbenzenesulfonamide
SMILESCCCCCCCCN(S(=O)(=O)c1ccccc1)S(=O)(=O)c1ccc(O)c(O)c1
InChIInChI=1S/C20H27NO6S2/c1-2-3-4-5-6-10-15-21(28(24,25)17-11-8-7-9-12-17)29(26,27)18-13-14-19(22)20(23)16-18/h7-9,11-14,16,22-23H,2-6,10,15H2,1H3
InChIKeyFEKSAJOCLYYMFL-UHFFFAOYSA-N
XLogP3.84
TPSA111.98 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds11
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500441.57
LogP ≤ 53.84
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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-benzyl-3,4-dihydroxy-N-octylbenzenesulfonamide
CID 59350324
1-N,3-N-dimethyl-1-N,3-N-dioctadecylbenzene-1,3-disulfonamide
CID 168911420
benzenesulfonic acid;nonane
CID 158294552
N-(1-hydroxypent-4-en-2-yl)-N-pentylbenzenesulfonamide
CID 67517777
4-chloro-N,N-dihexylbenzenesulfonamide
CID 3310777
4-fluoro-N,N-dihexylbenzenesulfonamide
CID 3650162
N-[4-[4-[benzenesulfonyl(pentyl)amino]phenyl]phenyl]-N-pentylbenzenesulfonamide
CID 118986815
sodium;benzenesulfonic acid;nonanoate
CID 175280756
4-hydroxy-N-methyl-3-nitro-N-pentylbenzenesulfonamide
CID 43295273
sodium;benzenesulfonate;dodecane
CID 23720024
2-(dioctadecylamino)phenol
CID 67178725
2-[benzenesulfonyl(ethyl)amino]ethyl octanoate
CID 98197872

Frequently Asked Questions

What is the IUPAC name of N-(benzenesulfonyl)-3,4-dihydroxy-N-octylbenzenesulfonamide?
The IUPAC name of N-(benzenesulfonyl)-3,4-dihydroxy-N-octylbenzenesulfonamide (CID 59350260) is N-(benzenesulfonyl)-3,4-dihydroxy-N-octylbenzenesulfonamide.
What is the SMILES notation for N-(benzenesulfonyl)-3,4-dihydroxy-N-octylbenzenesulfonamide?
The canonical SMILES for N-(benzenesulfonyl)-3,4-dihydroxy-N-octylbenzenesulfonamide is CCCCCCCCN(S(=O)(=O)c1ccccc1)S(=O)(=O)c1ccc(O)c(O)c1.
What is the InChIKey of N-(benzenesulfonyl)-3,4-dihydroxy-N-octylbenzenesulfonamide?
The InChIKey is FEKSAJOCLYYMFL-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H27NO6S2/c1-2-3-4-5-6-10-15-21(28(24,25)17-11-8-7-9-12-17)29(26,27)18-13-14-19(22)20(23)16-18/h7-9,11-14,16,22-23H,2-6,10,15H2,1H3.
What are the key properties of N-(benzenesulfonyl)-3,4-dihydroxy-N-octylbenzenesulfonamide?
N-(benzenesulfonyl)-3,4-dihydroxy-N-octylbenzenesulfonamide has a molecular weight of 441.57 g/mol, XLogP of 3.84, 11 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-(benzenesulfonyl)-3,4-dihydroxy-N-octylbenzenesulfonamide is sourced from PubChem (CID 59350260), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).