N-[dimethylamino-(4-nitrophenyl)-lambda4-sulfanylidene]benzenesulfonamide

C14H15N3O4S2 — CID 5162998

IUPACN-[dimethylamino-(4-nitrophenyl)-lambda4-sulfanylidene]benzenesulfonamide
SMILESCN(C)S(=NS(=O)(=O)c1ccccc1)c1ccc([N+](=O)[O-])cc1
InChIInChI=1S/C14H15N3O4S2/c1-16(2)22(13-10-8-12(9-11-13)17(18)19)15-23(20,21)14-6-4-3-5-7-14/h3-11H,1-2H3
InChIKeyXNCQJGKHKLPWKK-UHFFFAOYSA-N
MW353.43 g/mol
LogP2.62
Rot. Bonds5

About N-[dimethylamino-(4-nitrophenyl)-lambda4-sulfanylidene]benzenesulfonamide

N-[dimethylamino-(4-nitrophenyl)-lambda4-sulfanylidene]benzenesulfonamide (PubChem CID 5162998) has the molecular formula C14H15N3O4S2 and a molecular weight of 353.43 g/mol. Its IUPAC name is N-[dimethylamino-(4-nitrophenyl)-lambda4-sulfanylidene]benzenesulfonamide.

Molecular Properties

Compound NameN-[dimethylamino-(4-nitrophenyl)-lambda4-sulfanylidene]benzenesulfonamide
PubChem CID5162998
Molecular FormulaC14H15N3O4S2
Molecular Weight353.43 g/mol
Exact Mass353.05
IUPAC NameN-[dimethylamino-(4-nitrophenyl)-lambda4-sulfanylidene]benzenesulfonamide
SMILESCN(C)S(=NS(=O)(=O)c1ccccc1)c1ccc([N+](=O)[O-])cc1
InChIInChI=1S/C14H15N3O4S2/c1-16(2)22(13-10-8-12(9-11-13)17(18)19)15-23(20,21)14-6-4-3-5-7-14/h3-11H,1-2H3
InChIKeyXNCQJGKHKLPWKK-UHFFFAOYSA-N
XLogP2.62
TPSA92.88 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500353.43
LogP ≤ 52.62
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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

(NZ)-N-[diethylamino-(2,4-dinitrophenyl)-λ4-sulfanylidene]benzenesulfonamide
CID 10048108
(NE)-4-methyl-N-[methyl-(4-nitrophenyl)-λ4-sulfanylidene]benzenesulfonamide
CID 11151913
(NZ)-N-benzylidene-4-nitrobenzenesulfonamide
CID 6045437
1-nitro-4-[(S)-phenylsulfinyl]benzene
CID 93233774
1-[1-(benzenesulfonyl)ethyl]-4-nitrobenzene
CID 4570430
N-[[(E)-3-(dimethylamino)-1-phenylprop-2-enylidene]-lambda4-sulfanylidene]-4-nitrobenzenesulfonamide
CID 15271002
2-diazo-N,N-dimethyl-N'-(4-nitrophenyl)sulfonyl-2-phenylethanimidamide
CID 134912402
N-methyl-4-nitro-N-phenylaniline
CID 11287619
N-bromo-N-methyl-4-nitrobenzenesulfonamide
CID 134996291
cesium 4-nitrobenzenesulfonate
CID 101283504
dipotassium;nitrobenzene;sulfate
CID 161002663
nitrobenzene;sulfamide
CID 19382092

Frequently Asked Questions

What is the IUPAC name of N-[dimethylamino-(4-nitrophenyl)-lambda4-sulfanylidene]benzenesulfonamide?
The IUPAC name of N-[dimethylamino-(4-nitrophenyl)-lambda4-sulfanylidene]benzenesulfonamide (CID 5162998) is N-[dimethylamino-(4-nitrophenyl)-lambda4-sulfanylidene]benzenesulfonamide.
What is the SMILES notation for N-[dimethylamino-(4-nitrophenyl)-lambda4-sulfanylidene]benzenesulfonamide?
The canonical SMILES for N-[dimethylamino-(4-nitrophenyl)-lambda4-sulfanylidene]benzenesulfonamide is CN(C)S(=NS(=O)(=O)c1ccccc1)c1ccc([N+](=O)[O-])cc1.
What is the InChIKey of N-[dimethylamino-(4-nitrophenyl)-lambda4-sulfanylidene]benzenesulfonamide?
The InChIKey is XNCQJGKHKLPWKK-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H15N3O4S2/c1-16(2)22(13-10-8-12(9-11-13)17(18)19)15-23(20,21)14-6-4-3-5-7-14/h3-11H,1-2H3.
What are the key properties of N-[dimethylamino-(4-nitrophenyl)-lambda4-sulfanylidene]benzenesulfonamide?
N-[dimethylamino-(4-nitrophenyl)-lambda4-sulfanylidene]benzenesulfonamide has a molecular weight of 353.43 g/mol, XLogP of 2.62, 5 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-[dimethylamino-(4-nitrophenyl)-lambda4-sulfanylidene]benzenesulfonamide is sourced from PubChem (CID 5162998), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).