4-nitro-N-[7-[(4-nitrophenyl)sulfonylamino]heptyl]benzenesulfonamide

C19H24N4O8S2 — CID 4258542

IUPAC4-nitro-N-[7-[(4-nitrophenyl)sulfonylamino]heptyl]benzenesulfonamide
SMILESO=[N+]([O-])c1ccc(S(=O)(=O)NCCCCCCCNS(=O)(=O)c2ccc([N+](=O)[O-])cc2)cc1
InChIInChI=1S/C19H24N4O8S2/c24-22(25)16-6-10-18(11-7-16)32(28,29)20-14-4-2-1-3-5-15-21-33(30,31)19-12-8-17(9-13-19)23(26)27/h6-13,20-21H,1-5,14-15H2
InChIKeyKCUYYXYTWHBRJJ-UHFFFAOYSA-N
MW500.56 g/mol
LogP2.71
Rot. Bonds14

About 4-nitro-N-[7-[(4-nitrophenyl)sulfonylamino]heptyl]benzenesulfonamide

4-nitro-N-[7-[(4-nitrophenyl)sulfonylamino]heptyl]benzenesulfonamide (PubChem CID 4258542) has the molecular formula C19H24N4O8S2 and a molecular weight of 500.56 g/mol. Its IUPAC name is 4-nitro-N-[7-[(4-nitrophenyl)sulfonylamino]heptyl]benzenesulfonamide.

Molecular Properties

Compound Name4-nitro-N-[7-[(4-nitrophenyl)sulfonylamino]heptyl]benzenesulfonamide
PubChem CID4258542
Molecular FormulaC19H24N4O8S2
Molecular Weight500.56 g/mol
Exact Mass500.10
IUPAC Name4-nitro-N-[7-[(4-nitrophenyl)sulfonylamino]heptyl]benzenesulfonamide
SMILESO=[N+]([O-])c1ccc(S(=O)(=O)NCCCCCCCNS(=O)(=O)c2ccc([N+](=O)[O-])cc2)cc1
InChIInChI=1S/C19H24N4O8S2/c24-22(25)16-6-10-18(11-7-16)32(28,29)20-14-4-2-1-3-5-15-21-33(30,31)19-12-8-17(9-13-19)23(26)27/h6-13,20-21H,1-5,14-15H2
InChIKeyKCUYYXYTWHBRJJ-UHFFFAOYSA-N
XLogP2.71
TPSA178.62 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds14
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500500.56
LogP ≤ 52.71
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'}

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Related Compounds

N-[3-(cyclopropylamino)propyl]-4-nitrobenzenesulfonamide
CID 43598615
N-butyl-4-[(4-nitrophenyl)sulfonylamino]benzenesulfonamide
CID 4294887
methyl 4-[(4-nitrophenyl)sulfonylamino]butanoate
CID 2054576
N-(4-bromohexyl)-4-nitrobenzenesulfonamide
CID 162408546
4-nitro-N-(2-phenylethyl)benzenesulfonamide
CID 682201
N-[2-[3,5-bis[2-[(4-nitrophenyl)sulfonylamino]ethyl]-2,4,6-trioxo-1,3,5-triazinan-1-yl]ethyl]-4-nitrobenzenesulfonamide
CID 101227903
N-[3-(2-methylpropoxy)propyl]-4-nitrobenzenesulfonamide
CID 26544689
4-nitro-N-(3-piperazin-1-ylpropyl)benzenesulfonamide;dihydrochloride
CID 119994818
N-[3-(3-methylpyrazol-1-yl)propyl]-4-nitrobenzenesulfonamide
CID 22207264
N-[2-(2,2-dimethylpropylamino)ethyl]-4-nitrobenzenesulfonamide
CID 119110475
3-nitro-N-octylbenzenesulfonamide
CID 19681347
4-nitro-N-prop-2-enylbenzenesulfonamide
CID 2832204

Frequently Asked Questions

What is the IUPAC name of 4-nitro-N-[7-[(4-nitrophenyl)sulfonylamino]heptyl]benzenesulfonamide?
The IUPAC name of 4-nitro-N-[7-[(4-nitrophenyl)sulfonylamino]heptyl]benzenesulfonamide (CID 4258542) is 4-nitro-N-[7-[(4-nitrophenyl)sulfonylamino]heptyl]benzenesulfonamide.
What is the SMILES notation for 4-nitro-N-[7-[(4-nitrophenyl)sulfonylamino]heptyl]benzenesulfonamide?
The canonical SMILES for 4-nitro-N-[7-[(4-nitrophenyl)sulfonylamino]heptyl]benzenesulfonamide is O=[N+]([O-])c1ccc(S(=O)(=O)NCCCCCCCNS(=O)(=O)c2ccc([N+](=O)[O-])cc2)cc1.
What is the InChIKey of 4-nitro-N-[7-[(4-nitrophenyl)sulfonylamino]heptyl]benzenesulfonamide?
The InChIKey is KCUYYXYTWHBRJJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H24N4O8S2/c24-22(25)16-6-10-18(11-7-16)32(28,29)20-14-4-2-1-3-5-15-21-33(30,31)19-12-8-17(9-13-19)23(26)27/h6-13,20-21H,1-5,14-15H2.
What are the key properties of 4-nitro-N-[7-[(4-nitrophenyl)sulfonylamino]heptyl]benzenesulfonamide?
4-nitro-N-[7-[(4-nitrophenyl)sulfonylamino]heptyl]benzenesulfonamide has a molecular weight of 500.56 g/mol, XLogP of 2.71, 14 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 4-nitro-N-[7-[(4-nitrophenyl)sulfonylamino]heptyl]benzenesulfonamide is sourced from PubChem (CID 4258542), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).