3-nitro-4-(nonadecylamino)benzenesulfonic acid

C25H44N2O5S — CID 86063844

IUPAC3-nitro-4-(nonadecylamino)benzenesulfonic acid
SMILESCCCCCCCCCCCCCCCCCCCNc1ccc(S(=O)(=O)O)cc1[N+](=O)[O-]
InChIInChI=1S/C25H44N2O5S/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-21-26-24-20-19-23(33(30,31)32)22-25(24)27(28)29/h19-20,22,26H,2-18,21H2,1H3,(H,30,31,32)
InChIKeyYYWKGQIRSYXWRW-UHFFFAOYSA-N
MW484.70 g/mol
LogP7.91
Rot. Bonds21

About 3-nitro-4-(nonadecylamino)benzenesulfonic acid

3-nitro-4-(nonadecylamino)benzenesulfonic acid (PubChem CID 86063844) has the molecular formula C25H44N2O5S and a molecular weight of 484.70 g/mol. Its IUPAC name is 3-nitro-4-(nonadecylamino)benzenesulfonic acid.

Molecular Properties

Compound Name3-nitro-4-(nonadecylamino)benzenesulfonic acid
PubChem CID86063844
Molecular FormulaC25H44N2O5S
Molecular Weight484.70 g/mol
Exact Mass484.30
IUPAC Name3-nitro-4-(nonadecylamino)benzenesulfonic acid
SMILESCCCCCCCCCCCCCCCCCCCNc1ccc(S(=O)(=O)O)cc1[N+](=O)[O-]
InChIInChI=1S/C25H44N2O5S/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-21-26-24-20-19-23(33(30,31)32)22-25(24)27(28)29/h19-20,22,26H,2-18,21H2,1H3,(H,30,31,32)
InChIKeyYYWKGQIRSYXWRW-UHFFFAOYSA-N
XLogP7.91
TPSA109.54 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds21
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500484.70
LogP ≤ 57.91
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}, {'alert_name': 'Sulfonic_acid_2', 'substructure': 'N/A'}

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Related Compounds

sodium 4-(dodecylamino)-3-nitrobenzenesulfonate
CID 45049270
2-nitro-4-[3-nitro-4-(pentylamino)phenyl]sulfonyl-N-pentylaniline
CID 635447
3-nitro-4-(octadecylamino)benzenesulfonyl chloride
CID 4155410
4-(4-methylpiperazin-4-ium-1-yl)sulfonyl-2-nitro-N-pentylaniline
CID 9186311
4-morpholin-4-ylsulfonyl-2-nitro-N-pentylaniline
CID 40714555
3-nitro-4-(octylamino)benzaldehyde
CID 83108802
methyl 4-(dodecylamino)-3-nitrobenzoate
CID 10883015
N-heptyl-2-nitro-4-(trifluoromethyl)aniline
CID 43805027
N-decyl-2-nitro-4-(trifluoromethyl)aniline
CID 162019494
4-hexadecoxy-3-nitrobenzenesulfonic acid
CID 4137695
N'-(4-methylsulfonyl-2-nitrophenyl)butane-1,4-diamine
CID 60894165
4,5-dimethyl-2-nitro-N-octylaniline
CID 63476739

Frequently Asked Questions

What is the IUPAC name of 3-nitro-4-(nonadecylamino)benzenesulfonic acid?
The IUPAC name of 3-nitro-4-(nonadecylamino)benzenesulfonic acid (CID 86063844) is 3-nitro-4-(nonadecylamino)benzenesulfonic acid.
What is the SMILES notation for 3-nitro-4-(nonadecylamino)benzenesulfonic acid?
The canonical SMILES for 3-nitro-4-(nonadecylamino)benzenesulfonic acid is CCCCCCCCCCCCCCCCCCCNc1ccc(S(=O)(=O)O)cc1[N+](=O)[O-].
What is the InChIKey of 3-nitro-4-(nonadecylamino)benzenesulfonic acid?
The InChIKey is YYWKGQIRSYXWRW-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H44N2O5S/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-21-26-24-20-19-23(33(30,31)32)22-25(24)27(28)29/h19-20,22,26H,2-18,21H2,1H3,(H,30,31,32).
What are the key properties of 3-nitro-4-(nonadecylamino)benzenesulfonic acid?
3-nitro-4-(nonadecylamino)benzenesulfonic acid has a molecular weight of 484.70 g/mol, XLogP of 7.91, 21 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-nitro-4-(nonadecylamino)benzenesulfonic acid is sourced from PubChem (CID 86063844), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).