N-[(E)-[(Z)-2-bromo-3-phenylprop-2-enylidene]amino]-4-methyl-3-nitrobenzenesulfonamide

C16H14BrN3O4S — CID 18279525

IUPACN-[(E)-[(Z)-2-bromo-3-phenylprop-2-enylidene]amino]-4-methyl-3-nitrobenzenesulfonamide
SMILESCc1ccc(S(=O)(=O)N/N=C/C(Br)=C/c2ccccc2)cc1[N+](=O)[O-]
InChIInChI=1S/C16H14BrN3O4S/c1-12-7-8-15(10-16(12)20(21)22)25(23,24)19-18-11-14(17)9-13-5-3-2-4-6-13/h2-11,19H,1H3/b14-9-,18-11+
InChIKeyLXFYDNKPLURPGW-MCVIOFPKSA-N
MW424.28 g/mol
LogP3.60
Rot. Bonds6

About N-[(E)-[(Z)-2-bromo-3-phenylprop-2-enylidene]amino]-4-methyl-3-nitrobenzenesulfonamide

N-[(E)-[(Z)-2-bromo-3-phenylprop-2-enylidene]amino]-4-methyl-3-nitrobenzenesulfonamide (PubChem CID 18279525) has the molecular formula C16H14BrN3O4S and a molecular weight of 424.28 g/mol. Its IUPAC name is N-[(E)-[(Z)-2-bromo-3-phenylprop-2-enylidene]amino]-4-methyl-3-nitrobenzenesulfonamide.

Molecular Properties

Compound NameN-[(E)-[(Z)-2-bromo-3-phenylprop-2-enylidene]amino]-4-methyl-3-nitrobenzenesulfonamide
PubChem CID18279525
Molecular FormulaC16H14BrN3O4S
Molecular Weight424.28 g/mol
Exact Mass422.99
IUPAC NameN-[(E)-[(Z)-2-bromo-3-phenylprop-2-enylidene]amino]-4-methyl-3-nitrobenzenesulfonamide
SMILESCc1ccc(S(=O)(=O)N/N=C/C(Br)=C/c2ccccc2)cc1[N+](=O)[O-]
InChIInChI=1S/C16H14BrN3O4S/c1-12-7-8-15(10-16(12)20(21)22)25(23,24)19-18-11-14(17)9-13-5-3-2-4-6-13/h2-11,19H,1H3/b14-9-,18-11+
InChIKeyLXFYDNKPLURPGW-MCVIOFPKSA-N
XLogP3.60
TPSA101.67 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500424.28
LogP ≤ 53.60
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', '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-methyl-N-[(4-methylphenyl)methylideneamino]-3-nitrobenzenesulfonamide
CID 4858281
N-[(Z)-(4-anilinophenyl)methylideneamino]-4-methyl-3-nitrobenzenesulfonamide
CID 7601966
N-[(E)-(2,6-dichlorophenyl)methylideneamino]-4-methyl-3-nitrobenzenesulfonamide
CID 5350142
4-methyl-3-nitro-N-[(E)-(2,3,4,5,6-pentafluorophenyl)methylideneamino]benzenesulfonamide
CID 16796268
4-methyl-N-[(Z)-(5-methylthiophen-2-yl)methylideneamino]-3-nitrobenzenesulfonamide
CID 6216480
N-(2,4-dimethylphenyl)-4-[2-(2-methyl-3-phenylprop-2-enylidene)hydrazinyl]-3-nitrobenzenesulfonamide
CID 3394685
4-methyl-3-nitro-N-[(Z)-4-phenylbutan-2-ylideneamino]benzenesulfonamide
CID 9070341
N-[[(E)-2-bromo-3-phenylprop-2-enylidene]amino]-2-nitrobenzamide
CID 1367855
N-[(Z)-(5-bromo-1H-indol-3-yl)methylideneamino]-4-methyl-3-nitrobenzenesulfonamide
CID 135892483
4-methyl-3-nitro-N',N'-diphenylbenzenesulfonohydrazide
CID 3983594
4-methyl-3-nitro-N-[(Z)-(4-piperidin-1-ylphenyl)methylideneamino]benzenesulfonamide
CID 7955359
4-methyl-N-[(2-methyl-3-phenylprop-2-enylidene)amino]-3-nitrobenzamide
CID 840697

Frequently Asked Questions

What is the IUPAC name of N-[(E)-[(Z)-2-bromo-3-phenylprop-2-enylidene]amino]-4-methyl-3-nitrobenzenesulfonamide?
The IUPAC name of N-[(E)-[(Z)-2-bromo-3-phenylprop-2-enylidene]amino]-4-methyl-3-nitrobenzenesulfonamide (CID 18279525) is N-[(E)-[(Z)-2-bromo-3-phenylprop-2-enylidene]amino]-4-methyl-3-nitrobenzenesulfonamide.
What is the SMILES notation for N-[(E)-[(Z)-2-bromo-3-phenylprop-2-enylidene]amino]-4-methyl-3-nitrobenzenesulfonamide?
The canonical SMILES for N-[(E)-[(Z)-2-bromo-3-phenylprop-2-enylidene]amino]-4-methyl-3-nitrobenzenesulfonamide is Cc1ccc(S(=O)(=O)N/N=C/C(Br)=C/c2ccccc2)cc1[N+](=O)[O-].
What is the InChIKey of N-[(E)-[(Z)-2-bromo-3-phenylprop-2-enylidene]amino]-4-methyl-3-nitrobenzenesulfonamide?
The InChIKey is LXFYDNKPLURPGW-MCVIOFPKSA-N. The full InChI is InChI=1S/C16H14BrN3O4S/c1-12-7-8-15(10-16(12)20(21)22)25(23,24)19-18-11-14(17)9-13-5-3-2-4-6-13/h2-11,19H,1H3/b14-9-,18-11+.
What are the key properties of N-[(E)-[(Z)-2-bromo-3-phenylprop-2-enylidene]amino]-4-methyl-3-nitrobenzenesulfonamide?
N-[(E)-[(Z)-2-bromo-3-phenylprop-2-enylidene]amino]-4-methyl-3-nitrobenzenesulfonamide has a molecular weight of 424.28 g/mol, XLogP of 3.60, 6 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(E)-[(Z)-2-bromo-3-phenylprop-2-enylidene]amino]-4-methyl-3-nitrobenzenesulfonamide is sourced from PubChem (CID 18279525), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).