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

C21H16ClF2N5O6S — CID 4620990

IUPAC4-chloro-N-(difluoromethyl)-N-[4-[N-(2,4-dinitroanilino)-C-methylcarbonimidoyl]phenyl]benzenesulfonamide
SMILESCC(=NNc1ccc([N+](=O)[O-])cc1[N+](=O)[O-])c1ccc(N(C(F)F)S(=O)(=O)c2ccc(Cl)cc2)cc1
InChIInChI=1S/C21H16ClF2N5O6S/c1-13(25-26-19-11-8-17(28(30)31)12-20(19)29(32)33)14-2-6-16(7-3-14)27(21(23)24)36(34,35)18-9-4-15(22)5-10-18/h2-12,21,26H,1H3
InChIKeyGUTZUARWZKGZKC-UHFFFAOYSA-N
MW539.90 g/mol
LogP5.41
Rot. Bonds9

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

4-chloro-N-(difluoromethyl)-N-[4-[N-(2,4-dinitroanilino)-C-methylcarbonimidoyl]phenyl]benzenesulfonamide (PubChem CID 4620990) has the molecular formula C21H16ClF2N5O6S and a molecular weight of 539.90 g/mol. Its IUPAC name is 4-chloro-N-(difluoromethyl)-N-[4-[N-(2,4-dinitroanilino)-C-methylcarbonimidoyl]phenyl]benzenesulfonamide.

Molecular Properties

Compound Name4-chloro-N-(difluoromethyl)-N-[4-[N-(2,4-dinitroanilino)-C-methylcarbonimidoyl]phenyl]benzenesulfonamide
PubChem CID4620990
Molecular FormulaC21H16ClF2N5O6S
Molecular Weight539.90 g/mol
Exact Mass539.05
IUPAC Name4-chloro-N-(difluoromethyl)-N-[4-[N-(2,4-dinitroanilino)-C-methylcarbonimidoyl]phenyl]benzenesulfonamide
SMILESCC(=NNc1ccc([N+](=O)[O-])cc1[N+](=O)[O-])c1ccc(N(C(F)F)S(=O)(=O)c2ccc(Cl)cc2)cc1
InChIInChI=1S/C21H16ClF2N5O6S/c1-13(25-26-19-11-8-17(28(30)31)12-20(19)29(32)33)14-2-6-16(7-3-14)27(21(23)24)36(34,35)18-9-4-15(22)5-10-18/h2-12,21,26H,1H3
InChIKeyGUTZUARWZKGZKC-UHFFFAOYSA-N
XLogP5.41
TPSA148.05 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds9
Heavy Atoms36
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500539.90
LogP ≤ 55.41
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

N-(Difluoromethyl)-N-[4-[1-[2-(2,4-dinitrophenyl)hydrazinylidene]ethyl]phenyl]-4-methylbenzenesulfonamide
CID 5082689
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

Frequently Asked Questions

What is the IUPAC name of 4-chloro-N-(difluoromethyl)-N-[4-[N-(2,4-dinitroanilino)-C-methylcarbonimidoyl]phenyl]benzenesulfonamide?
The IUPAC name of 4-chloro-N-(difluoromethyl)-N-[4-[N-(2,4-dinitroanilino)-C-methylcarbonimidoyl]phenyl]benzenesulfonamide (CID 4620990) is 4-chloro-N-(difluoromethyl)-N-[4-[N-(2,4-dinitroanilino)-C-methylcarbonimidoyl]phenyl]benzenesulfonamide.
What is the SMILES notation for 4-chloro-N-(difluoromethyl)-N-[4-[N-(2,4-dinitroanilino)-C-methylcarbonimidoyl]phenyl]benzenesulfonamide?
The canonical SMILES for 4-chloro-N-(difluoromethyl)-N-[4-[N-(2,4-dinitroanilino)-C-methylcarbonimidoyl]phenyl]benzenesulfonamide is CC(=NNc1ccc([N+](=O)[O-])cc1[N+](=O)[O-])c1ccc(N(C(F)F)S(=O)(=O)c2ccc(Cl)cc2)cc1.
What is the InChIKey of 4-chloro-N-(difluoromethyl)-N-[4-[N-(2,4-dinitroanilino)-C-methylcarbonimidoyl]phenyl]benzenesulfonamide?
The InChIKey is GUTZUARWZKGZKC-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H16ClF2N5O6S/c1-13(25-26-19-11-8-17(28(30)31)12-20(19)29(32)33)14-2-6-16(7-3-14)27(21(23)24)36(34,35)18-9-4-15(22)5-10-18/h2-12,21,26H,1H3.
What are the key properties of 4-chloro-N-(difluoromethyl)-N-[4-[N-(2,4-dinitroanilino)-C-methylcarbonimidoyl]phenyl]benzenesulfonamide?
4-chloro-N-(difluoromethyl)-N-[4-[N-(2,4-dinitroanilino)-C-methylcarbonimidoyl]phenyl]benzenesulfonamide has a molecular weight of 539.90 g/mol, XLogP of 5.41, 9 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 4-chloro-N-(difluoromethyl)-N-[4-[N-(2,4-dinitroanilino)-C-methylcarbonimidoyl]phenyl]benzenesulfonamide is sourced from PubChem (CID 4620990), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).