N-(difluoromethyl)-N-[4-[N-(2,4-dinitroanilino)-C-methylcarbonimidoyl]phenyl]-4-methylbenzenesulfonamide

C22H19F2N5O6S — CID 5082689

IUPACN-(difluoromethyl)-N-[4-[N-(2,4-dinitroanilino)-C-methylcarbonimidoyl]phenyl]-4-methylbenzenesulfonamide
SMILESCC(=NNc1ccc([N+](=O)[O-])cc1[N+](=O)[O-])c1ccc(N(C(F)F)S(=O)(=O)c2ccc(C)cc2)cc1
InChIInChI=1S/C22H19F2N5O6S/c1-14-3-10-19(11-4-14)36(34,35)27(22(23)24)17-7-5-16(6-8-17)15(2)25-26-20-12-9-18(28(30)31)13-21(20)29(32)33/h3-13,22,26H,1-2H3
InChIKeySPWXBMUJRVREPP-UHFFFAOYSA-N
MW519.49 g/mol
LogP5.07
Rot. Bonds9

About N-(difluoromethyl)-N-[4-[N-(2,4-dinitroanilino)-C-methylcarbonimidoyl]phenyl]-4-methylbenzenesulfonamide

N-(difluoromethyl)-N-[4-[N-(2,4-dinitroanilino)-C-methylcarbonimidoyl]phenyl]-4-methylbenzenesulfonamide (PubChem CID 5082689) has the molecular formula C22H19F2N5O6S and a molecular weight of 519.49 g/mol. Its IUPAC name is N-(difluoromethyl)-N-[4-[N-(2,4-dinitroanilino)-C-methylcarbonimidoyl]phenyl]-4-methylbenzenesulfonamide.

Molecular Properties

Compound NameN-(difluoromethyl)-N-[4-[N-(2,4-dinitroanilino)-C-methylcarbonimidoyl]phenyl]-4-methylbenzenesulfonamide
PubChem CID5082689
Molecular FormulaC22H19F2N5O6S
Molecular Weight519.49 g/mol
Exact Mass519.10
IUPAC NameN-(difluoromethyl)-N-[4-[N-(2,4-dinitroanilino)-C-methylcarbonimidoyl]phenyl]-4-methylbenzenesulfonamide
SMILESCC(=NNc1ccc([N+](=O)[O-])cc1[N+](=O)[O-])c1ccc(N(C(F)F)S(=O)(=O)c2ccc(C)cc2)cc1
InChIInChI=1S/C22H19F2N5O6S/c1-14-3-10-19(11-4-14)36(34,35)27(22(23)24)17-7-5-16(6-8-17)15(2)25-26-20-12-9-18(28(30)31)13-21(20)29(32)33/h3-13,22,26H,1-2H3
InChIKeySPWXBMUJRVREPP-UHFFFAOYSA-N
XLogP5.07
TPSA148.05 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds9
Heavy Atoms36
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500519.49
LogP ≤ 55.07
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'N-C-halo', '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

Bis[4-(dimethylamino)phenyl]methanone {2,4-bisnitrophenyl}hydrazone
CID 3089901
N-[4-[2-(2,4-dinitrophenyl)-3-phenyl-3,4-dihydropyrazol-5-yl]phenyl]-2-methyl-5-nitrobenzenesulfonamide
CID 402366
4-Chloro-N-(difluoromethyl)-N-[4-[1-[2-(2,4-dinitrophenyl)hydrazinylidene]ethyl]phenyl]benzenesulfonamide
CID 4620990
4-chloro-N-(difluoromethyl)-N-[4-[(Z)-N-(2,4-dinitroanilino)-C-methylcarbonimidoyl]phenyl]benzenesulfonamide
CID 6166366
N-(difluoromethyl)-N-[4-[(Z)-N-(2,4-dinitroanilino)-C-methylcarbonimidoyl]phenyl]-4-methylbenzenesulfonamide
CID 6265482
N-(difluoromethyl)-N-[4-[(E)-N-(2,4-dinitroanilino)-C-methylcarbonimidoyl]phenyl]-4-methylbenzenesulfonamide
CID 9606897
4-chloro-N-(difluoromethyl)-N-[4-[(E)-N-(2,4-dinitroanilino)-C-methylcarbonimidoyl]phenyl]benzenesulfonamide
CID 9679610
N-[(Z)-[2-(4-methylphenyl)sulfonyl-1-phenylethylidene]amino]-2,4-dinitroaniline
CID 6016551
N-[[2-(4-methylphenyl)sulfonyl-1-phenylethylidene]amino]-2,4-dinitroaniline
CID 281449
N-[(E)-[2-(4-methylphenyl)sulfonyl-1-phenylethylidene]amino]-2,4-dinitroaniline
CID 5382168
2-nitro-N-[(Z)-1-(4-piperidin-1-ylsulfonylphenyl)ethylideneamino]aniline
CID 9059245
N,N-dimethyl-4-[(Z)-C-methyl-N-(2-nitroanilino)carbonimidoyl]benzenesulfonamide
CID 9059253

Frequently Asked Questions

What is the IUPAC name of N-(difluoromethyl)-N-[4-[N-(2,4-dinitroanilino)-C-methylcarbonimidoyl]phenyl]-4-methylbenzenesulfonamide?
The IUPAC name of N-(difluoromethyl)-N-[4-[N-(2,4-dinitroanilino)-C-methylcarbonimidoyl]phenyl]-4-methylbenzenesulfonamide (CID 5082689) is N-(difluoromethyl)-N-[4-[N-(2,4-dinitroanilino)-C-methylcarbonimidoyl]phenyl]-4-methylbenzenesulfonamide.
What is the SMILES notation for N-(difluoromethyl)-N-[4-[N-(2,4-dinitroanilino)-C-methylcarbonimidoyl]phenyl]-4-methylbenzenesulfonamide?
The canonical SMILES for N-(difluoromethyl)-N-[4-[N-(2,4-dinitroanilino)-C-methylcarbonimidoyl]phenyl]-4-methylbenzenesulfonamide is CC(=NNc1ccc([N+](=O)[O-])cc1[N+](=O)[O-])c1ccc(N(C(F)F)S(=O)(=O)c2ccc(C)cc2)cc1.
What is the InChIKey of N-(difluoromethyl)-N-[4-[N-(2,4-dinitroanilino)-C-methylcarbonimidoyl]phenyl]-4-methylbenzenesulfonamide?
The InChIKey is SPWXBMUJRVREPP-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H19F2N5O6S/c1-14-3-10-19(11-4-14)36(34,35)27(22(23)24)17-7-5-16(6-8-17)15(2)25-26-20-12-9-18(28(30)31)13-21(20)29(32)33/h3-13,22,26H,1-2H3.
What are the key properties of N-(difluoromethyl)-N-[4-[N-(2,4-dinitroanilino)-C-methylcarbonimidoyl]phenyl]-4-methylbenzenesulfonamide?
N-(difluoromethyl)-N-[4-[N-(2,4-dinitroanilino)-C-methylcarbonimidoyl]phenyl]-4-methylbenzenesulfonamide has a molecular weight of 519.49 g/mol, XLogP of 5.07, 9 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for N-(difluoromethyl)-N-[4-[N-(2,4-dinitroanilino)-C-methylcarbonimidoyl]phenyl]-4-methylbenzenesulfonamide is sourced from PubChem (CID 5082689), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).