2-nitro-4-[3-nitro-4-(pentylamino)phenyl]sulfonyl-N-pentylaniline

C22H30N4O6S — CID 635447

IUPAC2-nitro-4-[3-nitro-4-(pentylamino)phenyl]sulfonyl-N-pentylaniline
SMILESCCCCCNc1ccc(S(=O)(=O)c2ccc(NCCCCC)c([N+](=O)[O-])c2)cc1[N+](=O)[O-]
InChIInChI=1S/C22H30N4O6S/c1-3-5-7-13-23-19-11-9-17(15-21(19)25(27)28)33(31,32)18-10-12-20(22(16-18)26(29)30)24-14-8-6-4-2/h9-12,15-16,23-24H,3-8,13-14H2,1-2H3
InChIKeyIVXHJFQEJRBSGY-UHFFFAOYSA-N
MW478.57 g/mol
LogP5.54
Rot. Bonds14

About 2-nitro-4-[3-nitro-4-(pentylamino)phenyl]sulfonyl-N-pentylaniline

2-nitro-4-[3-nitro-4-(pentylamino)phenyl]sulfonyl-N-pentylaniline (PubChem CID 635447) has the molecular formula C22H30N4O6S and a molecular weight of 478.57 g/mol. Its IUPAC name is 2-nitro-4-[3-nitro-4-(pentylamino)phenyl]sulfonyl-N-pentylaniline.

Molecular Properties

Compound Name2-nitro-4-[3-nitro-4-(pentylamino)phenyl]sulfonyl-N-pentylaniline
PubChem CID635447
Molecular FormulaC22H30N4O6S
Molecular Weight478.57 g/mol
Exact Mass478.19
IUPAC Name2-nitro-4-[3-nitro-4-(pentylamino)phenyl]sulfonyl-N-pentylaniline
SMILESCCCCCNc1ccc(S(=O)(=O)c2ccc(NCCCCC)c([N+](=O)[O-])c2)cc1[N+](=O)[O-]
InChIInChI=1S/C22H30N4O6S/c1-3-5-7-13-23-19-11-9-17(15-21(19)25(27)28)33(31,32)18-10-12-20(22(16-18)26(29)30)24-14-8-6-4-2/h9-12,15-16,23-24H,3-8,13-14H2,1-2H3
InChIKeyIVXHJFQEJRBSGY-UHFFFAOYSA-N
XLogP5.54
TPSA144.48 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds14
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500478.57
LogP ≤ 55.54
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

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'}

Analyze 2-nitro-4-[3-nitro-4-(pentylamino)phenyl]sulfonyl-N-pentylaniline with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

3-nitro-4-(nonadecylamino)benzenesulfonic acid
CID 86063844
sodium 4-(dodecylamino)-3-nitrobenzenesulfonate
CID 45049270
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
N'-(4-methylsulfonyl-2-nitrophenyl)butane-1,4-diamine
CID 60894165
3-nitro-4-(octylamino)benzaldehyde
CID 83108802
4,5-dimethyl-2-nitro-N-octylaniline
CID 63476739
N-heptyl-2-nitro-4-(trifluoromethyl)aniline
CID 43805027
N-decyl-2-nitro-4-(trifluoromethyl)aniline
CID 162019494
1-N-butyl-2,5-dinitro-4-N-propylbenzene-1,4-diamine
CID 86695970
5-methyl-2-nitro-N-octylaniline
CID 115568902

Frequently Asked Questions

What is the IUPAC name of 2-nitro-4-[3-nitro-4-(pentylamino)phenyl]sulfonyl-N-pentylaniline?
The IUPAC name of 2-nitro-4-[3-nitro-4-(pentylamino)phenyl]sulfonyl-N-pentylaniline (CID 635447) is 2-nitro-4-[3-nitro-4-(pentylamino)phenyl]sulfonyl-N-pentylaniline.
What is the SMILES notation for 2-nitro-4-[3-nitro-4-(pentylamino)phenyl]sulfonyl-N-pentylaniline?
The canonical SMILES for 2-nitro-4-[3-nitro-4-(pentylamino)phenyl]sulfonyl-N-pentylaniline is CCCCCNc1ccc(S(=O)(=O)c2ccc(NCCCCC)c([N+](=O)[O-])c2)cc1[N+](=O)[O-].
What is the InChIKey of 2-nitro-4-[3-nitro-4-(pentylamino)phenyl]sulfonyl-N-pentylaniline?
The InChIKey is IVXHJFQEJRBSGY-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H30N4O6S/c1-3-5-7-13-23-19-11-9-17(15-21(19)25(27)28)33(31,32)18-10-12-20(22(16-18)26(29)30)24-14-8-6-4-2/h9-12,15-16,23-24H,3-8,13-14H2,1-2H3.
What are the key properties of 2-nitro-4-[3-nitro-4-(pentylamino)phenyl]sulfonyl-N-pentylaniline?
2-nitro-4-[3-nitro-4-(pentylamino)phenyl]sulfonyl-N-pentylaniline has a molecular weight of 478.57 g/mol, XLogP of 5.54, 14 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 2-nitro-4-[3-nitro-4-(pentylamino)phenyl]sulfonyl-N-pentylaniline is sourced from PubChem (CID 635447), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).