2-nitro-N-[4-[(2-nitrophenyl)sulfonylamino]butyl]benzenesulfonamide

C16H18N4O8S2 — CID 3955828

IUPAC2-nitro-N-[4-[(2-nitrophenyl)sulfonylamino]butyl]benzenesulfonamide
SMILESO=[N+]([O-])c1ccccc1S(=O)(=O)NCCCCNS(=O)(=O)c1ccccc1[N+](=O)[O-]
InChIInChI=1S/C16H18N4O8S2/c21-19(22)13-7-1-3-9-15(13)29(25,26)17-11-5-6-12-18-30(27,28)16-10-4-2-8-14(16)20(23)24/h1-4,7-10,17-18H,5-6,11-12H2
InChIKeySQCARJJMBMCNKD-UHFFFAOYSA-N
MW458.47 g/mol
LogP1.54
Rot. Bonds11

About 2-nitro-N-[4-[(2-nitrophenyl)sulfonylamino]butyl]benzenesulfonamide

2-nitro-N-[4-[(2-nitrophenyl)sulfonylamino]butyl]benzenesulfonamide (PubChem CID 3955828) has the molecular formula C16H18N4O8S2 and a molecular weight of 458.47 g/mol. Its IUPAC name is 2-nitro-N-[4-[(2-nitrophenyl)sulfonylamino]butyl]benzenesulfonamide.

Molecular Properties

Compound Name2-nitro-N-[4-[(2-nitrophenyl)sulfonylamino]butyl]benzenesulfonamide
PubChem CID3955828
Molecular FormulaC16H18N4O8S2
Molecular Weight458.47 g/mol
Exact Mass458.06
IUPAC Name2-nitro-N-[4-[(2-nitrophenyl)sulfonylamino]butyl]benzenesulfonamide
SMILESO=[N+]([O-])c1ccccc1S(=O)(=O)NCCCCNS(=O)(=O)c1ccccc1[N+](=O)[O-]
InChIInChI=1S/C16H18N4O8S2/c21-19(22)13-7-1-3-9-15(13)29(25,26)17-11-5-6-12-18-30(27,28)16-10-4-2-8-14(16)20(23)24/h1-4,7-10,17-18H,5-6,11-12H2
InChIKeySQCARJJMBMCNKD-UHFFFAOYSA-N
XLogP1.54
TPSA178.62 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds11
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500458.47
LogP ≤ 51.54
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'}

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Related Compounds

N-(3-hydroxypropyl)-2-nitrobenzenesulfonamide
CID 4145930
N-(4-methylpentyl)-2-nitrobenzenesulfonamide
CID 3322272
2-nitro-N-[3-[(2-nitrophenyl)sulfonyl-[2-[(2-nitrophenyl)sulfonyl-[3-[(2-nitrophenyl)sulfonylamino]propyl]amino]ethyl]amino]propyl]benzenesulfonamide
CID 11104964
N-[2-(ethylamino)ethyl]-2-nitrobenzenesulfonamide;hydrochloride
CID 119973415
2-nitro-N-[2-[6-[2-[(2-nitrophenyl)sulfonylamino]ethyl]-2-pyridinyl]ethyl]benzenesulfonamide
CID 22506600
2-nitro-N-(2-phenoxyethyl)benzenesulfonamide
CID 2302768
N-[3-(3,4-dihydro-1H-isoquinolin-2-yl)propyl]-2-nitrobenzenesulfonamide
CID 34108850
N-(3-cyclohexyloxypropyl)-2-nitrobenzenesulfonamide
CID 26541449
prop-2-enyl N-[3-[(2-nitrophenyl)sulfonylamino]propyl]carbamate
CID 10497545
N-[3-(4-chloro-5-methylpyrazol-1-yl)propyl]-2-nitrobenzenesulfonamide
CID 22207434
3-amino-N-[2-[(2-nitrophenyl)sulfonylamino]ethyl]propanamide;hydrochloride
CID 119329222
N-[2-(4-bromocyclohexyl)ethyl]-2-nitrobenzenesulfonamide
CID 171743231

Frequently Asked Questions

What is the IUPAC name of 2-nitro-N-[4-[(2-nitrophenyl)sulfonylamino]butyl]benzenesulfonamide?
The IUPAC name of 2-nitro-N-[4-[(2-nitrophenyl)sulfonylamino]butyl]benzenesulfonamide (CID 3955828) is 2-nitro-N-[4-[(2-nitrophenyl)sulfonylamino]butyl]benzenesulfonamide.
What is the SMILES notation for 2-nitro-N-[4-[(2-nitrophenyl)sulfonylamino]butyl]benzenesulfonamide?
The canonical SMILES for 2-nitro-N-[4-[(2-nitrophenyl)sulfonylamino]butyl]benzenesulfonamide is O=[N+]([O-])c1ccccc1S(=O)(=O)NCCCCNS(=O)(=O)c1ccccc1[N+](=O)[O-].
What is the InChIKey of 2-nitro-N-[4-[(2-nitrophenyl)sulfonylamino]butyl]benzenesulfonamide?
The InChIKey is SQCARJJMBMCNKD-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H18N4O8S2/c21-19(22)13-7-1-3-9-15(13)29(25,26)17-11-5-6-12-18-30(27,28)16-10-4-2-8-14(16)20(23)24/h1-4,7-10,17-18H,5-6,11-12H2.
What are the key properties of 2-nitro-N-[4-[(2-nitrophenyl)sulfonylamino]butyl]benzenesulfonamide?
2-nitro-N-[4-[(2-nitrophenyl)sulfonylamino]butyl]benzenesulfonamide has a molecular weight of 458.47 g/mol, XLogP of 1.54, 11 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 2-nitro-N-[4-[(2-nitrophenyl)sulfonylamino]butyl]benzenesulfonamide is sourced from PubChem (CID 3955828), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).