N-[(2-chlorophenyl)-(2-chloro-6-phenylphenyl)methyl]-2-nitrobenzenesulfonamide

C25H18Cl2N2O4S — CID 122384960

IUPACN-[(2-chlorophenyl)-(2-chloro-6-phenylphenyl)methyl]-2-nitrobenzenesulfonamide
SMILESO=[N+]([O-])c1ccccc1S(=O)(=O)NC(c1ccccc1Cl)c1c(Cl)cccc1-c1ccccc1
InChIInChI=1S/C25H18Cl2N2O4S/c26-20-13-5-4-11-19(20)25(28-34(32,33)23-16-7-6-15-22(23)29(30)31)24-18(12-8-14-21(24)27)17-9-2-1-3-10-17/h1-16,25,28H
InChIKeyXLWNAFJANVTRIH-UHFFFAOYSA-N
MW513.40 g/mol
LogP6.64
Rot. Bonds7

About N-[(2-chlorophenyl)-(2-chloro-6-phenylphenyl)methyl]-2-nitrobenzenesulfonamide

N-[(2-chlorophenyl)-(2-chloro-6-phenylphenyl)methyl]-2-nitrobenzenesulfonamide (PubChem CID 122384960) has the molecular formula C25H18Cl2N2O4S and a molecular weight of 513.40 g/mol. Its IUPAC name is N-[(2-chlorophenyl)-(2-chloro-6-phenylphenyl)methyl]-2-nitrobenzenesulfonamide.

Molecular Properties

Compound NameN-[(2-chlorophenyl)-(2-chloro-6-phenylphenyl)methyl]-2-nitrobenzenesulfonamide
PubChem CID122384960
Molecular FormulaC25H18Cl2N2O4S
Molecular Weight513.40 g/mol
Exact Mass512.04
IUPAC NameN-[(2-chlorophenyl)-(2-chloro-6-phenylphenyl)methyl]-2-nitrobenzenesulfonamide
SMILESO=[N+]([O-])c1ccccc1S(=O)(=O)NC(c1ccccc1Cl)c1c(Cl)cccc1-c1ccccc1
InChIInChI=1S/C25H18Cl2N2O4S/c26-20-13-5-4-11-19(20)25(28-34(32,33)23-16-7-6-15-22(23)29(30)31)24-18(12-8-14-21(24)27)17-9-2-1-3-10-17/h1-16,25,28H
InChIKeyXLWNAFJANVTRIH-UHFFFAOYSA-N
XLogP6.64
TPSA89.31 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms34
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500513.40
LogP ≤ 56.64
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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-[1-(2-chlorophenyl)ethyl]-2-nitrobenzenesulfonamide
CID 42999444
N-[bis(2-hydroxy-3-methylphenyl)methyl]-2-nitrobenzenesulfonamide
CID 177410068
(2R)-2-[(2-nitrophenyl)sulfonylamino]propanoic acid
CID 767454
2-[(2-nitrophenyl)sulfonylamino]propanoic acid
CID 4668880
(2S)-2-[(2-nitrophenyl)sulfonylamino]propanoic acid
CID 767456
2-nitro-N-[2-[(2-nitrophenyl)sulfonylamino]propyl]benzenesulfonamide
CID 3749746
N-[1-(2-methylphenyl)ethyl]-2-nitrobenzenesulfonamide
CID 42999446
N-(1-chloropropan-2-yl)-2-nitrobenzenesulfonamide
CID 106442047
(2S)-2-[(2-nitrophenyl)sulfonylamino]butanedioic acid
CID 53474586
2-nitro-N-(2-nitrophenyl)benzenesulfonamide
CID 2827773
1-[1,2-dibromo-2-(2-chlorophenyl)ethyl]-2-nitrobenzene
CID 19937623
(2S)-4-methyl-2-[(2-nitrophenyl)sulfonylamino]pentanoic acid
CID 702569

Frequently Asked Questions

What is the IUPAC name of N-[(2-chlorophenyl)-(2-chloro-6-phenylphenyl)methyl]-2-nitrobenzenesulfonamide?
The IUPAC name of N-[(2-chlorophenyl)-(2-chloro-6-phenylphenyl)methyl]-2-nitrobenzenesulfonamide (CID 122384960) is N-[(2-chlorophenyl)-(2-chloro-6-phenylphenyl)methyl]-2-nitrobenzenesulfonamide.
What is the SMILES notation for N-[(2-chlorophenyl)-(2-chloro-6-phenylphenyl)methyl]-2-nitrobenzenesulfonamide?
The canonical SMILES for N-[(2-chlorophenyl)-(2-chloro-6-phenylphenyl)methyl]-2-nitrobenzenesulfonamide is O=[N+]([O-])c1ccccc1S(=O)(=O)NC(c1ccccc1Cl)c1c(Cl)cccc1-c1ccccc1.
What is the InChIKey of N-[(2-chlorophenyl)-(2-chloro-6-phenylphenyl)methyl]-2-nitrobenzenesulfonamide?
The InChIKey is XLWNAFJANVTRIH-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H18Cl2N2O4S/c26-20-13-5-4-11-19(20)25(28-34(32,33)23-16-7-6-15-22(23)29(30)31)24-18(12-8-14-21(24)27)17-9-2-1-3-10-17/h1-16,25,28H.
What are the key properties of N-[(2-chlorophenyl)-(2-chloro-6-phenylphenyl)methyl]-2-nitrobenzenesulfonamide?
N-[(2-chlorophenyl)-(2-chloro-6-phenylphenyl)methyl]-2-nitrobenzenesulfonamide has a molecular weight of 513.40 g/mol, XLogP of 6.64, 7 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(2-chlorophenyl)-(2-chloro-6-phenylphenyl)methyl]-2-nitrobenzenesulfonamide is sourced from PubChem (CID 122384960), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).