N-benzyl-3,4-dihydroxy-N-octylbenzenesulfonamide

C21H29NO4S — CID 59350324

IUPACN-benzyl-3,4-dihydroxy-N-octylbenzenesulfonamide
SMILESCCCCCCCCN(Cc1ccccc1)S(=O)(=O)c1ccc(O)c(O)c1
InChIInChI=1S/C21H29NO4S/c1-2-3-4-5-6-10-15-22(17-18-11-8-7-9-12-18)27(25,26)19-13-14-20(23)21(24)16-19/h7-9,11-14,16,23-24H,2-6,10,15,17H2,1H3
InChIKeyISRNMDNSERNCCU-UHFFFAOYSA-N
MW391.53 g/mol
LogP4.65
Rot. Bonds11

About N-benzyl-3,4-dihydroxy-N-octylbenzenesulfonamide

N-benzyl-3,4-dihydroxy-N-octylbenzenesulfonamide (PubChem CID 59350324) has the molecular formula C21H29NO4S and a molecular weight of 391.53 g/mol. Its IUPAC name is N-benzyl-3,4-dihydroxy-N-octylbenzenesulfonamide.

Molecular Properties

Compound NameN-benzyl-3,4-dihydroxy-N-octylbenzenesulfonamide
PubChem CID59350324
Molecular FormulaC21H29NO4S
Molecular Weight391.53 g/mol
Exact Mass391.18
IUPAC NameN-benzyl-3,4-dihydroxy-N-octylbenzenesulfonamide
SMILESCCCCCCCCN(Cc1ccccc1)S(=O)(=O)c1ccc(O)c(O)c1
InChIInChI=1S/C21H29NO4S/c1-2-3-4-5-6-10-15-22(17-18-11-8-7-9-12-18)27(25,26)19-13-14-20(23)21(24)16-19/h7-9,11-14,16,23-24H,2-6,10,15,17H2,1H3
InChIKeyISRNMDNSERNCCU-UHFFFAOYSA-N
XLogP4.65
TPSA77.84 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds11
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500391.53
LogP ≤ 54.65
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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-(benzenesulfonyl)-3,4-dihydroxy-N-octylbenzenesulfonamide
CID 59350260
N-[5-[benzyl(hexadecyl)sulfamoyl]-2-methoxyphenyl]acetamide
CID 3629462
N,N-bis[2-[benzyl-(4-methylphenyl)sulfonylamino]ethyl]-4-methylbenzenesulfonamide
CID 10700219
N-benzyl-N-ethyl-3,4-dimethylbenzenesulfonamide
CID 35767176
N-benzyl-4-cyano-N-propylbenzenesulfonamide
CID 30328624
N-benzyl-N-[2-(dimethylamino)ethyl]benzenesulfonamide
CID 54184847
N-benzyl-N-(2-hydroxyethyl)benzenesulfonamide
CID 668951
N-benzyl-N-ethylbenzenesulfonamide
CID 668950
bromomethyl-[4-[(3,4-dihydroxyphenyl)sulfonyl-(naphthalen-2-ylmethyl)amino]butyl]-[(3,5-dimethylphenyl)methyl]-ethylazanium
CID 89247250
N-[[4-(diethylamino)phenyl]methyl]-N-heptyl-4-propan-2-ylbenzenesulfonamide
CID 71583832
2-[4-[benzyl(propyl)sulfamoyl]phenoxy]acetic acid
CID 113222280
4-N-[(4-fluorophenyl)methyl]-1-N-methyl-4-N-pentylbenzene-1,4-disulfonamide
CID 25472305

Frequently Asked Questions

What is the IUPAC name of N-benzyl-3,4-dihydroxy-N-octylbenzenesulfonamide?
The IUPAC name of N-benzyl-3,4-dihydroxy-N-octylbenzenesulfonamide (CID 59350324) is N-benzyl-3,4-dihydroxy-N-octylbenzenesulfonamide.
What is the SMILES notation for N-benzyl-3,4-dihydroxy-N-octylbenzenesulfonamide?
The canonical SMILES for N-benzyl-3,4-dihydroxy-N-octylbenzenesulfonamide is CCCCCCCCN(Cc1ccccc1)S(=O)(=O)c1ccc(O)c(O)c1.
What is the InChIKey of N-benzyl-3,4-dihydroxy-N-octylbenzenesulfonamide?
The InChIKey is ISRNMDNSERNCCU-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H29NO4S/c1-2-3-4-5-6-10-15-22(17-18-11-8-7-9-12-18)27(25,26)19-13-14-20(23)21(24)16-19/h7-9,11-14,16,23-24H,2-6,10,15,17H2,1H3.
What are the key properties of N-benzyl-3,4-dihydroxy-N-octylbenzenesulfonamide?
N-benzyl-3,4-dihydroxy-N-octylbenzenesulfonamide has a molecular weight of 391.53 g/mol, XLogP of 4.65, 11 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-benzyl-3,4-dihydroxy-N-octylbenzenesulfonamide is sourced from PubChem (CID 59350324), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).