4-fluoro-3-nitrobenzenesulfonamide;4-(3-morpholin-4-ylpropylamino)-3-nitrobenzenesulfonamide

C19H25FN6O9S2 — CID 87316206

IUPAC4-fluoro-3-nitrobenzenesulfonamide;4-(3-morpholin-4-ylpropylamino)-3-nitrobenzenesulfonamide
SMILESNS(=O)(=O)c1ccc(F)c([N+](=O)[O-])c1.NS(=O)(=O)c1ccc(NCCCN2CCOCC2)c([N+](=O)[O-])c1
InChIInChI=1S/C13H20N4O5S.C6H5FN2O4S/c14-23(20,21)11-2-3-12(13(10-11)17(18)19)15-4-1-5-16-6-8-22-9-7-16;7-5-2-1-4(14(8,12)13)3-6(5)9(10)11/h2-3,10,15H,1,4-9H2,(H2,14,20,21);1-3H,(H2,8,12,13)
InChIKeyZFXVXOQRARLGAL-UHFFFAOYSA-N
MW564.57 g/mol
LogP0.76
Rot. Bonds9

About 4-fluoro-3-nitrobenzenesulfonamide;4-(3-morpholin-4-ylpropylamino)-3-nitrobenzenesulfonamide

4-fluoro-3-nitrobenzenesulfonamide;4-(3-morpholin-4-ylpropylamino)-3-nitrobenzenesulfonamide (PubChem CID 87316206) has the molecular formula C19H25FN6O9S2 and a molecular weight of 564.57 g/mol. Its IUPAC name is 4-fluoro-3-nitrobenzenesulfonamide;4-(3-morpholin-4-ylpropylamino)-3-nitrobenzenesulfonamide.

Molecular Properties

Compound Name4-fluoro-3-nitrobenzenesulfonamide;4-(3-morpholin-4-ylpropylamino)-3-nitrobenzenesulfonamide
PubChem CID87316206
Molecular FormulaC19H25FN6O9S2
Molecular Weight564.57 g/mol
Exact Mass564.11
IUPAC Name4-fluoro-3-nitrobenzenesulfonamide;4-(3-morpholin-4-ylpropylamino)-3-nitrobenzenesulfonamide
SMILESNS(=O)(=O)c1ccc(F)c([N+](=O)[O-])c1.NS(=O)(=O)c1ccc(NCCCN2CCOCC2)c([N+](=O)[O-])c1
InChIInChI=1S/C13H20N4O5S.C6H5FN2O4S/c14-23(20,21)11-2-3-12(13(10-11)17(18)19)15-4-1-5-16-6-8-22-9-7-16;7-5-2-1-4(14(8,12)13)3-6(5)9(10)11/h2-3,10,15H,1,4-9H2,(H2,14,20,21);1-3H,(H2,8,12,13)
InChIKeyZFXVXOQRARLGAL-UHFFFAOYSA-N
XLogP0.76
TPSA231.10 Ų
H-Bond Donors3
H-Bond Acceptors11
Rotatable Bonds9
Heavy Atoms37
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500564.57
LogP ≤ 50.76
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 1011

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

5-bromo-4-fluoro-N-(3-morpholin-4-ylpropyl)-2-nitroaniline
CID 116736925
2-fluoro-N-(3-morpholin-4-ylpropyl)-4-nitroaniline
CID 2927743
3-nitro-4-[2-(2-oxa-8-azaspiro[4.5]decan-8-yl)ethylamino]benzenesulfonamide
CID 150327393
4-(3-morpholin-4-ylpropylamino)-3-nitro-N-(3,4,5,6-tetrahydro-2H-azepin-7-yl)benzenesulfonamide
CID 5021218
4-(3-aminopropyl)piperazin-2-one;3-nitro-4-[3-(3-oxopiperazin-1-yl)propylamino]benzenesulfonamide
CID 67227861
3-nitro-4-[3-(2-oxopyrrolidin-1-yl)propylamino]benzenesulfonamide
CID 4841098
4-(2-aminoethylamino)-3-nitrobenzenesulfonamide;hydrochloride
CID 155669962
N-(2-morpholin-4-yl-1-phenylethyl)-3-(2-nitro-4-sulfamoylanilino)propanamide
CID 24505188
4-morpholin-4-ylsulfonyl-2-nitro-N-pentylaniline
CID 40714555
4-[2-(3,6-dihydro-2H-pyran-4-yl)ethylamino]-3-nitrobenzenesulfonamide
CID 133390333
3-nitro-4-(7-oxaspiro[3.5]nonan-2-ylmethylamino)benzenesulfonamide
CID 147332606
3-[4-(3-morpholin-4-ylpropylamino)-3-nitrophenyl]sulfonyl-2-phenoxybenzamide
CID 67423419

Frequently Asked Questions

What is the IUPAC name of 4-fluoro-3-nitrobenzenesulfonamide;4-(3-morpholin-4-ylpropylamino)-3-nitrobenzenesulfonamide?
The IUPAC name of 4-fluoro-3-nitrobenzenesulfonamide;4-(3-morpholin-4-ylpropylamino)-3-nitrobenzenesulfonamide (CID 87316206) is 4-fluoro-3-nitrobenzenesulfonamide;4-(3-morpholin-4-ylpropylamino)-3-nitrobenzenesulfonamide.
What is the SMILES notation for 4-fluoro-3-nitrobenzenesulfonamide;4-(3-morpholin-4-ylpropylamino)-3-nitrobenzenesulfonamide?
The canonical SMILES for 4-fluoro-3-nitrobenzenesulfonamide;4-(3-morpholin-4-ylpropylamino)-3-nitrobenzenesulfonamide is NS(=O)(=O)c1ccc(F)c([N+](=O)[O-])c1.NS(=O)(=O)c1ccc(NCCCN2CCOCC2)c([N+](=O)[O-])c1.
What is the InChIKey of 4-fluoro-3-nitrobenzenesulfonamide;4-(3-morpholin-4-ylpropylamino)-3-nitrobenzenesulfonamide?
The InChIKey is ZFXVXOQRARLGAL-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H20N4O5S.C6H5FN2O4S/c14-23(20,21)11-2-3-12(13(10-11)17(18)19)15-4-1-5-16-6-8-22-9-7-16;7-5-2-1-4(14(8,12)13)3-6(5)9(10)11/h2-3,10,15H,1,4-9H2,(H2,14,20,21);1-3H,(H2,8,12,13).
What are the key properties of 4-fluoro-3-nitrobenzenesulfonamide;4-(3-morpholin-4-ylpropylamino)-3-nitrobenzenesulfonamide?
4-fluoro-3-nitrobenzenesulfonamide;4-(3-morpholin-4-ylpropylamino)-3-nitrobenzenesulfonamide has a molecular weight of 564.57 g/mol, XLogP of 0.76, 9 rotatable bonds, 3 hydrogen bond donors, and 11 hydrogen bond acceptors.
Where does this data come from?
All data for 4-fluoro-3-nitrobenzenesulfonamide;4-(3-morpholin-4-ylpropylamino)-3-nitrobenzenesulfonamide is sourced from PubChem (CID 87316206), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).