4-[[(E)-2-(benzenesulfonyl)-2-nitroethenyl]amino]-N,N-dimethylbenzenesulfonamide

C16H17N3O6S2 — CID 6289828

IUPAC4-[[(E)-2-(benzenesulfonyl)-2-nitroethenyl]amino]-N,N-dimethylbenzenesulfonamide
SMILESCN(C)S(=O)(=O)c1ccc(N/C=C(\[N+](=O)[O-])S(=O)(=O)c2ccccc2)cc1
InChIInChI=1S/C16H17N3O6S2/c1-18(2)27(24,25)15-10-8-13(9-11-15)17-12-16(19(20)21)26(22,23)14-6-4-3-5-7-14/h3-12,17H,1-2H3/b16-12+
InChIKeyBNGVAANGNBFQDC-FOWTUZBSSA-N
MW411.46 g/mol
LogP1.90
Rot. Bonds7

About 4-[[(E)-2-(benzenesulfonyl)-2-nitroethenyl]amino]-N,N-dimethylbenzenesulfonamide

4-[[(E)-2-(benzenesulfonyl)-2-nitroethenyl]amino]-N,N-dimethylbenzenesulfonamide (PubChem CID 6289828) has the molecular formula C16H17N3O6S2 and a molecular weight of 411.46 g/mol. Its IUPAC name is 4-[[(E)-2-(benzenesulfonyl)-2-nitroethenyl]amino]-N,N-dimethylbenzenesulfonamide.

Molecular Properties

Compound Name4-[[(E)-2-(benzenesulfonyl)-2-nitroethenyl]amino]-N,N-dimethylbenzenesulfonamide
PubChem CID6289828
Molecular FormulaC16H17N3O6S2
Molecular Weight411.46 g/mol
Exact Mass411.06
IUPAC Name4-[[(E)-2-(benzenesulfonyl)-2-nitroethenyl]amino]-N,N-dimethylbenzenesulfonamide
SMILESCN(C)S(=O)(=O)c1ccc(N/C=C(\[N+](=O)[O-])S(=O)(=O)c2ccccc2)cc1
InChIInChI=1S/C16H17N3O6S2/c1-18(2)27(24,25)15-10-8-13(9-11-15)17-12-16(19(20)21)26(22,23)14-6-4-3-5-7-14/h3-12,17H,1-2H3/b16-12+
InChIKeyBNGVAANGNBFQDC-FOWTUZBSSA-N
XLogP1.90
TPSA126.69 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500411.46
LogP ≤ 51.90
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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-[(E)-2-(benzenesulfonyl)-2-nitroethenyl]-4-methoxyaniline
CID 1487291
(E)-2-(benzenesulfonyl)-N,N-dimethyl-2-nitroethenamine
CID 6393769
4-(2,2-dicyanoethenylamino)-N,N-dimethylbenzenesulfonamide
CID 2542501
N-[(Z)-2-(4-tert-butylphenyl)sulfonyl-2-nitroethenyl]-4-(trifluoromethoxy)aniline
CID 51419330
4-(2-hydroxyethylamino)-N,N-dimethylbenzenesulfonamide
CID 43453910
N,N-dimethyl-4-(2-phenylethenylsulfonylamino)benzenesulfonamide
CID 2997932
N,N-dimethyl-4-(methylamino)benzenesulfonamide;hydrochloride
CID 86775481
4-(benzamidocarbamoyl)-N,N-dimethylbenzenesulfonamide
CID 3304166
4-(dimethylsulfamoyl)-N-[4-(phenylcarbamoylamino)phenyl]benzamide
CID 18289472
(Z)-4-(4-acetylanilino)-3-(benzenesulfonyl)but-3-en-2-one
CID 6032543
4-[(3E)-1,1-dicyano-3-(phenylhydrazinylidene)prop-1-en-2-yl]-N,N-dimethylbenzenesulfonamide
CID 15304868
N-[4-(dimethylsulfamoyl)phenyl]-4-nitrobenzamide
CID 2672860

Frequently Asked Questions

What is the IUPAC name of 4-[[(E)-2-(benzenesulfonyl)-2-nitroethenyl]amino]-N,N-dimethylbenzenesulfonamide?
The IUPAC name of 4-[[(E)-2-(benzenesulfonyl)-2-nitroethenyl]amino]-N,N-dimethylbenzenesulfonamide (CID 6289828) is 4-[[(E)-2-(benzenesulfonyl)-2-nitroethenyl]amino]-N,N-dimethylbenzenesulfonamide.
What is the SMILES notation for 4-[[(E)-2-(benzenesulfonyl)-2-nitroethenyl]amino]-N,N-dimethylbenzenesulfonamide?
The canonical SMILES for 4-[[(E)-2-(benzenesulfonyl)-2-nitroethenyl]amino]-N,N-dimethylbenzenesulfonamide is CN(C)S(=O)(=O)c1ccc(N/C=C(\[N+](=O)[O-])S(=O)(=O)c2ccccc2)cc1.
What is the InChIKey of 4-[[(E)-2-(benzenesulfonyl)-2-nitroethenyl]amino]-N,N-dimethylbenzenesulfonamide?
The InChIKey is BNGVAANGNBFQDC-FOWTUZBSSA-N. The full InChI is InChI=1S/C16H17N3O6S2/c1-18(2)27(24,25)15-10-8-13(9-11-15)17-12-16(19(20)21)26(22,23)14-6-4-3-5-7-14/h3-12,17H,1-2H3/b16-12+.
What are the key properties of 4-[[(E)-2-(benzenesulfonyl)-2-nitroethenyl]amino]-N,N-dimethylbenzenesulfonamide?
4-[[(E)-2-(benzenesulfonyl)-2-nitroethenyl]amino]-N,N-dimethylbenzenesulfonamide has a molecular weight of 411.46 g/mol, XLogP of 1.90, 7 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[[(E)-2-(benzenesulfonyl)-2-nitroethenyl]amino]-N,N-dimethylbenzenesulfonamide is sourced from PubChem (CID 6289828), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).