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

C22H19F2N5O6S — CID 6265482

IUPACN-(difluoromethyl)-N-[4-[(Z)-N-(2,4-dinitroanilino)-C-methylcarbonimidoyl]phenyl]-4-methylbenzenesulfonamide
SMILESC/C(=N/Nc1ccc([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/b25-15-
InChIKeySPWXBMUJRVREPP-MYYYXRDXSA-N
MW519.49 g/mol
LogP5.07
Rot. Bonds9

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

N-(difluoromethyl)-N-[4-[(Z)-N-(2,4-dinitroanilino)-C-methylcarbonimidoyl]phenyl]-4-methylbenzenesulfonamide (PubChem CID 6265482) has the molecular formula C22H19F2N5O6S and a molecular weight of 519.49 g/mol. Its IUPAC name is N-(difluoromethyl)-N-[4-[(Z)-N-(2,4-dinitroanilino)-C-methylcarbonimidoyl]phenyl]-4-methylbenzenesulfonamide.

Molecular Properties

Compound NameN-(difluoromethyl)-N-[4-[(Z)-N-(2,4-dinitroanilino)-C-methylcarbonimidoyl]phenyl]-4-methylbenzenesulfonamide
PubChem CID6265482
Molecular FormulaC22H19F2N5O6S
Molecular Weight519.49 g/mol
Exact Mass519.10
IUPAC NameN-(difluoromethyl)-N-[4-[(Z)-N-(2,4-dinitroanilino)-C-methylcarbonimidoyl]phenyl]-4-methylbenzenesulfonamide
SMILESC/C(=N/Nc1ccc([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/b25-15-
InChIKeySPWXBMUJRVREPP-MYYYXRDXSA-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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Frequently Asked Questions

What is the IUPAC name of N-(difluoromethyl)-N-[4-[(Z)-N-(2,4-dinitroanilino)-C-methylcarbonimidoyl]phenyl]-4-methylbenzenesulfonamide?
The IUPAC name of N-(difluoromethyl)-N-[4-[(Z)-N-(2,4-dinitroanilino)-C-methylcarbonimidoyl]phenyl]-4-methylbenzenesulfonamide (CID 6265482) is N-(difluoromethyl)-N-[4-[(Z)-N-(2,4-dinitroanilino)-C-methylcarbonimidoyl]phenyl]-4-methylbenzenesulfonamide.
What is the SMILES notation for N-(difluoromethyl)-N-[4-[(Z)-N-(2,4-dinitroanilino)-C-methylcarbonimidoyl]phenyl]-4-methylbenzenesulfonamide?
The canonical SMILES for N-(difluoromethyl)-N-[4-[(Z)-N-(2,4-dinitroanilino)-C-methylcarbonimidoyl]phenyl]-4-methylbenzenesulfonamide is C/C(=N/Nc1ccc([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-[(Z)-N-(2,4-dinitroanilino)-C-methylcarbonimidoyl]phenyl]-4-methylbenzenesulfonamide?
The InChIKey is SPWXBMUJRVREPP-MYYYXRDXSA-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/b25-15-.
What are the key properties of N-(difluoromethyl)-N-[4-[(Z)-N-(2,4-dinitroanilino)-C-methylcarbonimidoyl]phenyl]-4-methylbenzenesulfonamide?
N-(difluoromethyl)-N-[4-[(Z)-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-[(Z)-N-(2,4-dinitroanilino)-C-methylcarbonimidoyl]phenyl]-4-methylbenzenesulfonamide is sourced from PubChem (CID 6265482), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).