1-[(isocyanatosulfonylamino)methylsulfonyl]-3-nitrobenzene

C8H7N3O7S2 — CID 54194515

IUPAC1-[(isocyanatosulfonylamino)methylsulfonyl]-3-nitrobenzene
SMILESO=C=NS(=O)(=O)NCS(=O)(=O)c1cccc([N+](=O)[O-])c1
InChIInChI=1S/C8H7N3O7S2/c12-5-9-20(17,18)10-6-19(15,16)8-3-1-2-7(4-8)11(13)14/h1-4,10H,6H2
InChIKeyPKVXBMYMKDAJOG-UHFFFAOYSA-N
MW321.29 g/mol
LogP-0.50
Rot. Bonds6

About 1-[(isocyanatosulfonylamino)methylsulfonyl]-3-nitrobenzene

1-[(isocyanatosulfonylamino)methylsulfonyl]-3-nitrobenzene (PubChem CID 54194515) has the molecular formula C8H7N3O7S2 and a molecular weight of 321.29 g/mol. Its IUPAC name is 1-[(isocyanatosulfonylamino)methylsulfonyl]-3-nitrobenzene.

Molecular Properties

Compound Name1-[(isocyanatosulfonylamino)methylsulfonyl]-3-nitrobenzene
PubChem CID54194515
Molecular FormulaC8H7N3O7S2
Molecular Weight321.29 g/mol
Exact Mass320.97
IUPAC Name1-[(isocyanatosulfonylamino)methylsulfonyl]-3-nitrobenzene
SMILESO=C=NS(=O)(=O)NCS(=O)(=O)c1cccc([N+](=O)[O-])c1
InChIInChI=1S/C8H7N3O7S2/c12-5-9-20(17,18)10-6-19(15,16)8-3-1-2-7(4-8)11(13)14/h1-4,10H,6H2
InChIKeyPKVXBMYMKDAJOG-UHFFFAOYSA-N
XLogP-0.50
TPSA152.88 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500321.29
LogP ≤ 5-0.50
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'isocyanate', 'substructure': 'N/A'}, {'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

Analyze 1-[(isocyanatosulfonylamino)methylsulfonyl]-3-nitrobenzene 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

silver 3-nitrobenzenesulfonate
CID 139842266
6-(3-nitrophenyl)sulfonylhexan-1-ol
CID 178017887
3-nitrobenzenesulfonic acid
CID 7387
3-nitro-N-octylbenzenesulfonamide
CID 19681347
(3-nitrophenyl)sulfonyloxy 3-nitrobenzenesulfonate
CID 14245606
azane;3-nitrobenzenesulfonic acid
CID 158094440
N'-(benzenesulfonyl)-3-nitrobenzenesulfonohydrazide
CID 100974954
magnesium;hydride;3-nitrobenzenesulfonic acid
CID 175405525
sodium;hydride;3-nitrobenzenesulfonic acid
CID 173005538
N-(2-cyano-2-methylpropyl)-3-nitrobenzenesulfonamide
CID 104626574
N'-methyl-3-nitrobenzenesulfonohydrazide
CID 67127032
N-(2-hydroxy-2-methylpropyl)-3-nitrobenzenesulfonamide
CID 65112756

Frequently Asked Questions

What is the IUPAC name of 1-[(isocyanatosulfonylamino)methylsulfonyl]-3-nitrobenzene?
The IUPAC name of 1-[(isocyanatosulfonylamino)methylsulfonyl]-3-nitrobenzene (CID 54194515) is 1-[(isocyanatosulfonylamino)methylsulfonyl]-3-nitrobenzene.
What is the SMILES notation for 1-[(isocyanatosulfonylamino)methylsulfonyl]-3-nitrobenzene?
The canonical SMILES for 1-[(isocyanatosulfonylamino)methylsulfonyl]-3-nitrobenzene is O=C=NS(=O)(=O)NCS(=O)(=O)c1cccc([N+](=O)[O-])c1.
What is the InChIKey of 1-[(isocyanatosulfonylamino)methylsulfonyl]-3-nitrobenzene?
The InChIKey is PKVXBMYMKDAJOG-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H7N3O7S2/c12-5-9-20(17,18)10-6-19(15,16)8-3-1-2-7(4-8)11(13)14/h1-4,10H,6H2.
What are the key properties of 1-[(isocyanatosulfonylamino)methylsulfonyl]-3-nitrobenzene?
1-[(isocyanatosulfonylamino)methylsulfonyl]-3-nitrobenzene has a molecular weight of 321.29 g/mol, XLogP of -0.50, 6 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(isocyanatosulfonylamino)methylsulfonyl]-3-nitrobenzene is sourced from PubChem (CID 54194515), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).