N'-(benzenesulfonyl)-N,N-dimethyl-4-nitrobenzenecarboximidamide

C15H15N3O4S — CID 2984521

IUPACN'-(benzenesulfonyl)-N,N-dimethyl-4-nitrobenzenecarboximidamide
SMILESCN(C)C(=NS(=O)(=O)c1ccccc1)c1ccc([N+](=O)[O-])cc1
InChIInChI=1S/C15H15N3O4S/c1-17(2)15(12-8-10-13(11-9-12)18(19)20)16-23(21,22)14-6-4-3-5-7-14/h3-11H,1-2H3
InChIKeyBMXJQZUPKZKPPK-UHFFFAOYSA-N
MW333.37 g/mol
LogP2.29
Rot. Bonds4

About N'-(benzenesulfonyl)-N,N-dimethyl-4-nitrobenzenecarboximidamide

N'-(benzenesulfonyl)-N,N-dimethyl-4-nitrobenzenecarboximidamide (PubChem CID 2984521) has the molecular formula C15H15N3O4S and a molecular weight of 333.37 g/mol. Its IUPAC name is N'-(benzenesulfonyl)-N,N-dimethyl-4-nitrobenzenecarboximidamide.

Molecular Properties

Compound NameN'-(benzenesulfonyl)-N,N-dimethyl-4-nitrobenzenecarboximidamide
PubChem CID2984521
Molecular FormulaC15H15N3O4S
Molecular Weight333.37 g/mol
Exact Mass333.08
IUPAC NameN'-(benzenesulfonyl)-N,N-dimethyl-4-nitrobenzenecarboximidamide
SMILESCN(C)C(=NS(=O)(=O)c1ccccc1)c1ccc([N+](=O)[O-])cc1
InChIInChI=1S/C15H15N3O4S/c1-17(2)15(12-8-10-13(11-9-12)18(19)20)16-23(21,22)14-6-4-3-5-7-14/h3-11H,1-2H3
InChIKeyBMXJQZUPKZKPPK-UHFFFAOYSA-N
XLogP2.29
TPSA92.88 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500333.37
LogP ≤ 52.29
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'imine_2', '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

4-(4-Nitro-benzylideneamino)-benzenesulfonamide
CID 564225
N,N-diethyl-6-nitro-1,1-dioxo-1,2-benzothiazol-3-amine
CID 2883177
4-Methyl-N'-(4-nitrobenzylidene)benzenesulfonohydrazide
CID 5338108
N-benzyl-N-methyl-2-nitrobenzenesulfonamide
CID 818671
4-(4-nitrobenzyl)-4H-1,2,4-benzothiadiazine 1,1-dioxide
CID 2151543
N'-[(E)-(4-nitrophenyl)methylidene]benzenesulfonohydrazide
CID 5340754
(Z)-4-nitro-N'-(phenylsulfonyl)benzimidamide
CID 9660729
3-nitro-N'-(phenylsulfonyl)benzenecarboximidamide
CID 6247412
N-Methyl-2-nitro-N-p-tolyl-benzenesulfonamide
CID 383161
1,2,4-Benzothiadiazepine, 2,5-dihydro-2-methyl-3-(p-nitrophenyl)-, 1,1-dioxide
CID 218276
4-[[(4-Nitrophenyl)methylideneamino]methyl]benzenesulfonamide
CID 1376062
4-methyl-N-[(E)-(4-nitrophenyl)methylideneamino]benzenesulfonamide;hydrochloride
CID 49860233

Frequently Asked Questions

What is the IUPAC name of N'-(benzenesulfonyl)-N,N-dimethyl-4-nitrobenzenecarboximidamide?
The IUPAC name of N'-(benzenesulfonyl)-N,N-dimethyl-4-nitrobenzenecarboximidamide (CID 2984521) is N'-(benzenesulfonyl)-N,N-dimethyl-4-nitrobenzenecarboximidamide.
What is the SMILES notation for N'-(benzenesulfonyl)-N,N-dimethyl-4-nitrobenzenecarboximidamide?
The canonical SMILES for N'-(benzenesulfonyl)-N,N-dimethyl-4-nitrobenzenecarboximidamide is CN(C)C(=NS(=O)(=O)c1ccccc1)c1ccc([N+](=O)[O-])cc1.
What is the InChIKey of N'-(benzenesulfonyl)-N,N-dimethyl-4-nitrobenzenecarboximidamide?
The InChIKey is BMXJQZUPKZKPPK-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H15N3O4S/c1-17(2)15(12-8-10-13(11-9-12)18(19)20)16-23(21,22)14-6-4-3-5-7-14/h3-11H,1-2H3.
What are the key properties of N'-(benzenesulfonyl)-N,N-dimethyl-4-nitrobenzenecarboximidamide?
N'-(benzenesulfonyl)-N,N-dimethyl-4-nitrobenzenecarboximidamide has a molecular weight of 333.37 g/mol, XLogP of 2.29, 4 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N'-(benzenesulfonyl)-N,N-dimethyl-4-nitrobenzenecarboximidamide is sourced from PubChem (CID 2984521), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).