2-nitro-N-[2-[(2-nitrophenyl)sulfonylamino]propyl]benzenesulfonamide

C15H16N4O8S2 — CID 3749746

IUPAC2-nitro-N-[2-[(2-nitrophenyl)sulfonylamino]propyl]benzenesulfonamide
SMILESCC(CNS(=O)(=O)c1ccccc1[N+](=O)[O-])NS(=O)(=O)c1ccccc1[N+](=O)[O-]
InChIInChI=1S/C15H16N4O8S2/c1-11(17-29(26,27)15-9-5-3-7-13(15)19(22)23)10-16-28(24,25)14-8-4-2-6-12(14)18(20)21/h2-9,11,16-17H,10H2,1H3
InChIKeyNRHLIXCUGCGNFW-UHFFFAOYSA-N
MW444.45 g/mol
LogP1.15
Rot. Bonds9

About 2-nitro-N-[2-[(2-nitrophenyl)sulfonylamino]propyl]benzenesulfonamide

2-nitro-N-[2-[(2-nitrophenyl)sulfonylamino]propyl]benzenesulfonamide (PubChem CID 3749746) has the molecular formula C15H16N4O8S2 and a molecular weight of 444.45 g/mol. Its IUPAC name is 2-nitro-N-[2-[(2-nitrophenyl)sulfonylamino]propyl]benzenesulfonamide.

Molecular Properties

Compound Name2-nitro-N-[2-[(2-nitrophenyl)sulfonylamino]propyl]benzenesulfonamide
PubChem CID3749746
Molecular FormulaC15H16N4O8S2
Molecular Weight444.45 g/mol
Exact Mass444.04
IUPAC Name2-nitro-N-[2-[(2-nitrophenyl)sulfonylamino]propyl]benzenesulfonamide
SMILESCC(CNS(=O)(=O)c1ccccc1[N+](=O)[O-])NS(=O)(=O)c1ccccc1[N+](=O)[O-]
InChIInChI=1S/C15H16N4O8S2/c1-11(17-29(26,27)15-9-5-3-7-13(15)19(22)23)10-16-28(24,25)14-8-4-2-6-12(14)18(20)21/h2-9,11,16-17H,10H2,1H3
InChIKeyNRHLIXCUGCGNFW-UHFFFAOYSA-N
XLogP1.15
TPSA178.62 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds9
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500444.45
LogP ≤ 51.15
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

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

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Related Compounds

N-(1-chloropropan-2-yl)-2-nitrobenzenesulfonamide
CID 106442047
N-(1-cyanopropan-2-yl)-2-nitrobenzenesulfonamide
CID 62091522
N-(2-methylpentyl)-2-nitrobenzenesulfonamide
CID 11380631
N-[(2R)-1-(4-hydroxybutylamino)propan-2-yl]-2-nitrobenzenesulfonamide
CID 122202507
2-nitro-N-octan-2-ylbenzenesulfonamide
CID 19684217
N-(4-methylpentyl)-2-nitrobenzenesulfonamide
CID 3322272
2-nitro-N-[4-[(2-nitrophenyl)sulfonylamino]butyl]benzenesulfonamide
CID 3955828
(2S)-2-[(2-nitrophenyl)sulfonylamino]propanoic acid
CID 767456
(2R)-2-[(2-nitrophenyl)sulfonylamino]propanoic acid
CID 767454
2-[(2-nitrophenyl)sulfonylamino]propanoic acid
CID 4668880
2-nitro-N-(3,3,3-trifluoro-2-hydroxypropyl)benzenesulfonamide
CID 103834025
N-[(2R)-2-(ethylamino)propyl]-2-methyl-3-nitrobenzenesulfonamide
CID 120664804

Frequently Asked Questions

What is the IUPAC name of 2-nitro-N-[2-[(2-nitrophenyl)sulfonylamino]propyl]benzenesulfonamide?
The IUPAC name of 2-nitro-N-[2-[(2-nitrophenyl)sulfonylamino]propyl]benzenesulfonamide (CID 3749746) is 2-nitro-N-[2-[(2-nitrophenyl)sulfonylamino]propyl]benzenesulfonamide.
What is the SMILES notation for 2-nitro-N-[2-[(2-nitrophenyl)sulfonylamino]propyl]benzenesulfonamide?
The canonical SMILES for 2-nitro-N-[2-[(2-nitrophenyl)sulfonylamino]propyl]benzenesulfonamide is CC(CNS(=O)(=O)c1ccccc1[N+](=O)[O-])NS(=O)(=O)c1ccccc1[N+](=O)[O-].
What is the InChIKey of 2-nitro-N-[2-[(2-nitrophenyl)sulfonylamino]propyl]benzenesulfonamide?
The InChIKey is NRHLIXCUGCGNFW-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H16N4O8S2/c1-11(17-29(26,27)15-9-5-3-7-13(15)19(22)23)10-16-28(24,25)14-8-4-2-6-12(14)18(20)21/h2-9,11,16-17H,10H2,1H3.
What are the key properties of 2-nitro-N-[2-[(2-nitrophenyl)sulfonylamino]propyl]benzenesulfonamide?
2-nitro-N-[2-[(2-nitrophenyl)sulfonylamino]propyl]benzenesulfonamide has a molecular weight of 444.45 g/mol, XLogP of 1.15, 9 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 2-nitro-N-[2-[(2-nitrophenyl)sulfonylamino]propyl]benzenesulfonamide is sourced from PubChem (CID 3749746), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).