N-[(Z)-2-(2-bromo-4-nitroanilino)-2-(4-methylphenyl)ethenyl]-4-methylbenzenesulfonamide

C22H20BrN3O4S — CID 169409681

IUPACN-[(Z)-2-(2-bromo-4-nitroanilino)-2-(4-methylphenyl)ethenyl]-4-methylbenzenesulfonamide
SMILESCc1ccc(/C(=C/NS(=O)(=O)c2ccc(C)cc2)Nc2ccc([N+](=O)[O-])cc2Br)cc1
InChIInChI=1S/C22H20BrN3O4S/c1-15-3-7-17(8-4-15)22(25-21-12-9-18(26(27)28)13-20(21)23)14-24-31(29,30)19-10-5-16(2)6-11-19/h3-14,24-25H,1-2H3/b22-14-
InChIKeyVHQLVJUNLOITCK-HMAPJEAMSA-N
MW502.39 g/mol
LogP5.36
Rot. Bonds7

About N-[(Z)-2-(2-bromo-4-nitroanilino)-2-(4-methylphenyl)ethenyl]-4-methylbenzenesulfonamide

N-[(Z)-2-(2-bromo-4-nitroanilino)-2-(4-methylphenyl)ethenyl]-4-methylbenzenesulfonamide (PubChem CID 169409681) has the molecular formula C22H20BrN3O4S and a molecular weight of 502.39 g/mol. Its IUPAC name is N-[(Z)-2-(2-bromo-4-nitroanilino)-2-(4-methylphenyl)ethenyl]-4-methylbenzenesulfonamide.

Molecular Properties

Compound NameN-[(Z)-2-(2-bromo-4-nitroanilino)-2-(4-methylphenyl)ethenyl]-4-methylbenzenesulfonamide
PubChem CID169409681
Molecular FormulaC22H20BrN3O4S
Molecular Weight502.39 g/mol
Exact Mass501.04
IUPAC NameN-[(Z)-2-(2-bromo-4-nitroanilino)-2-(4-methylphenyl)ethenyl]-4-methylbenzenesulfonamide
SMILESCc1ccc(/C(=C/NS(=O)(=O)c2ccc(C)cc2)Nc2ccc([N+](=O)[O-])cc2Br)cc1
InChIInChI=1S/C22H20BrN3O4S/c1-15-3-7-17(8-4-15)22(25-21-12-9-18(26(27)28)13-20(21)23)14-24-31(29,30)19-10-5-16(2)6-11-19/h3-14,24-25H,1-2H3/b22-14-
InChIKeyVHQLVJUNLOITCK-HMAPJEAMSA-N
XLogP5.36
TPSA101.34 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms31
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500502.39
LogP ≤ 55.36
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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-[2-(2-bromo-4-nitroanilino)ethyl]-4-methylbenzenesulfonamide
CID 133329975
[2-(2-bromo-4-nitroanilino)-2-oxoethyl] 2-[(4-methylphenyl)sulfonylamino]acetate
CID 46788858
2-bromo-N-(2-bromo-4-nitrophenyl)-5-methylbenzamide
CID 81109764
1-(2-methyl-4-nitrophenyl)-3-(4-methylphenyl)sulfonylurea
CID 4630166
N-(2-bromo-4-nitrophenyl)-3-methylbut-2-enamide
CID 19177492
N-(2-bromo-4-methylphenyl)-3-nitrobenzenesulfonamide
CID 2975037
4-[(2-bromo-4-nitroanilino)methyl]-N-methylbenzenesulfonamide
CID 133310257
N-(2-chloro-5-nitrophenyl)-3-methyl-4-[(4-methylphenyl)sulfonylamino]benzamide
CID 19062807
N-(2-bromo-4-nitrophenyl)ethanesulfonamide
CID 60642817
2-bromo-4-nitro-1-(sulfamoylamino)benzene
CID 112573617
N-(3,5-dinitrophenyl)-4-methylbenzenesulfonamide
CID 169370127
N-(2-bromo-4-nitrophenyl)-3-methylbutanamide
CID 4604816

Frequently Asked Questions

What is the IUPAC name of N-[(Z)-2-(2-bromo-4-nitroanilino)-2-(4-methylphenyl)ethenyl]-4-methylbenzenesulfonamide?
The IUPAC name of N-[(Z)-2-(2-bromo-4-nitroanilino)-2-(4-methylphenyl)ethenyl]-4-methylbenzenesulfonamide (CID 169409681) is N-[(Z)-2-(2-bromo-4-nitroanilino)-2-(4-methylphenyl)ethenyl]-4-methylbenzenesulfonamide.
What is the SMILES notation for N-[(Z)-2-(2-bromo-4-nitroanilino)-2-(4-methylphenyl)ethenyl]-4-methylbenzenesulfonamide?
The canonical SMILES for N-[(Z)-2-(2-bromo-4-nitroanilino)-2-(4-methylphenyl)ethenyl]-4-methylbenzenesulfonamide is Cc1ccc(/C(=C/NS(=O)(=O)c2ccc(C)cc2)Nc2ccc([N+](=O)[O-])cc2Br)cc1.
What is the InChIKey of N-[(Z)-2-(2-bromo-4-nitroanilino)-2-(4-methylphenyl)ethenyl]-4-methylbenzenesulfonamide?
The InChIKey is VHQLVJUNLOITCK-HMAPJEAMSA-N. The full InChI is InChI=1S/C22H20BrN3O4S/c1-15-3-7-17(8-4-15)22(25-21-12-9-18(26(27)28)13-20(21)23)14-24-31(29,30)19-10-5-16(2)6-11-19/h3-14,24-25H,1-2H3/b22-14-.
What are the key properties of N-[(Z)-2-(2-bromo-4-nitroanilino)-2-(4-methylphenyl)ethenyl]-4-methylbenzenesulfonamide?
N-[(Z)-2-(2-bromo-4-nitroanilino)-2-(4-methylphenyl)ethenyl]-4-methylbenzenesulfonamide has a molecular weight of 502.39 g/mol, XLogP of 5.36, 7 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(Z)-2-(2-bromo-4-nitroanilino)-2-(4-methylphenyl)ethenyl]-4-methylbenzenesulfonamide is sourced from PubChem (CID 169409681), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).