N-(4-aminophenyl)sulfonyloctadecanamide;sulfane;sulfuric acid

C24H48N2O7S4 — CID 70524364

IUPACN-(4-aminophenyl)sulfonyloctadecanamide;sulfane;sulfuric acid
SMILESCCCCCCCCCCCCCCCCCC(=O)NS(=O)(=O)c1ccc(N)cc1.O=S(=O)(O)O.S.S
InChIInChI=1S/C24H42N2O3S.H2O4S.2H2S/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-24(27)26-30(28,29)23-20-18-22(25)19-21-23;1-5(2,3)4;;/h18-21H,2-17,25H2,1H3,(H,26,27);(H2,1,2,3,4);2*1H2
InChIKeyVJPRWVGQKFWEFE-UHFFFAOYSA-N
MW604.92 g/mol
LogP5.91
Rot. Bonds18

About N-(4-aminophenyl)sulfonyloctadecanamide;sulfane;sulfuric acid

N-(4-aminophenyl)sulfonyloctadecanamide;sulfane;sulfuric acid (PubChem CID 70524364) has the molecular formula C24H48N2O7S4 and a molecular weight of 604.92 g/mol. Its IUPAC name is N-(4-aminophenyl)sulfonyloctadecanamide;sulfane;sulfuric acid.

Molecular Properties

Compound NameN-(4-aminophenyl)sulfonyloctadecanamide;sulfane;sulfuric acid
PubChem CID70524364
Molecular FormulaC24H48N2O7S4
Molecular Weight604.92 g/mol
Exact Mass604.23
IUPAC NameN-(4-aminophenyl)sulfonyloctadecanamide;sulfane;sulfuric acid
SMILESCCCCCCCCCCCCCCCCCC(=O)NS(=O)(=O)c1ccc(N)cc1.O=S(=O)(O)O.S.S
InChIInChI=1S/C24H42N2O3S.H2O4S.2H2S/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-24(27)26-30(28,29)23-20-18-22(25)19-21-23;1-5(2,3)4;;/h18-21H,2-17,25H2,1H3,(H,26,27);(H2,1,2,3,4);2*1H2
InChIKeyVJPRWVGQKFWEFE-UHFFFAOYSA-N
XLogP5.91
TPSA163.86 Ų
H-Bond Donors4
H-Bond Acceptors6
Rotatable Bonds18
Heavy Atoms37
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500604.92
LogP ≤ 55.91
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'aniline', 'substructure': 'N/A'}, {'alert_name': 'Sulfonic_acid_2', 'substructure': 'N/A'}

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Related Compounds

N-(4-aminophenyl)sulfonyloctadecanamide;titanium
CID 87794526
N-(4-methylphenyl)sulfonyloctanamide
CID 13094109
1-(4-aminophenyl)sulfonyl-3-pentylurea
CID 40714265
N-(4-aminophenyl)sulfonylacetamide;didecyl(dimethyl)azanium
CID 69295519
disodium;N-(4-aminophenyl)sulfonyloctadecanamide;1,4-bis(2-ethylhexoxy)-1,4-dioxobutane-2-sulfonic acid;hydride
CID 173175094
N-[4-(dimethylaminodiazenyl)phenyl]sulfonyldecanamide
CID 3112790
[2-[(4-aminophenyl)sulfonylamino]-2-oxoethyl]-trimethylazanium chloride
CID 45266164
4-amino-N-octadecylbenzenesulfonamide;hydrochloride
CID 45050161
N-[4-(2-amino-2-oxoethyl)-3-methylphenyl]sulfonylnonanamide
CID 142683766
N,N'-bis[(4-acetamidophenyl)sulfonyl]heptanediamide
CID 102513773
6-amino-N-[4-(2-aminoethyl)phenyl]sulfonylhexanamide
CID 110839422
N-(4-nitrophenyl)sulfonylpentanamide
CID 162405454

Frequently Asked Questions

What is the IUPAC name of N-(4-aminophenyl)sulfonyloctadecanamide;sulfane;sulfuric acid?
The IUPAC name of N-(4-aminophenyl)sulfonyloctadecanamide;sulfane;sulfuric acid (CID 70524364) is N-(4-aminophenyl)sulfonyloctadecanamide;sulfane;sulfuric acid.
What is the SMILES notation for N-(4-aminophenyl)sulfonyloctadecanamide;sulfane;sulfuric acid?
The canonical SMILES for N-(4-aminophenyl)sulfonyloctadecanamide;sulfane;sulfuric acid is CCCCCCCCCCCCCCCCCC(=O)NS(=O)(=O)c1ccc(N)cc1.O=S(=O)(O)O.S.S.
What is the InChIKey of N-(4-aminophenyl)sulfonyloctadecanamide;sulfane;sulfuric acid?
The InChIKey is VJPRWVGQKFWEFE-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H42N2O3S.H2O4S.2H2S/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-24(27)26-30(28,29)23-20-18-22(25)19-21-23;1-5(2,3)4;;/h18-21H,2-17,25H2,1H3,(H,26,27);(H2,1,2,3,4);2*1H2.
What are the key properties of N-(4-aminophenyl)sulfonyloctadecanamide;sulfane;sulfuric acid?
N-(4-aminophenyl)sulfonyloctadecanamide;sulfane;sulfuric acid has a molecular weight of 604.92 g/mol, XLogP of 5.91, 18 rotatable bonds, 4 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-(4-aminophenyl)sulfonyloctadecanamide;sulfane;sulfuric acid is sourced from PubChem (CID 70524364), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).