N-[(3,4-difluorophenyl)-(3-methylsulfonylphenyl)methyl]-4-methyl-2-nitroaniline

C21H18F2N2O4S — CID 133341183

IUPACN-[(3,4-difluorophenyl)-(3-methylsulfonylphenyl)methyl]-4-methyl-2-nitroaniline
SMILESCc1ccc(NC(c2cccc(S(C)(=O)=O)c2)c2ccc(F)c(F)c2)c([N+](=O)[O-])c1
InChIInChI=1S/C21H18F2N2O4S/c1-13-6-9-19(20(10-13)25(26)27)24-21(15-7-8-17(22)18(23)12-15)14-4-3-5-16(11-14)30(2,28)29/h3-12,21,24H,1-2H3
InChIKeyHJUGGUILPNYGSL-UHFFFAOYSA-N
MW432.45 g/mol
LogP4.79
Rot. Bonds6

About N-[(3,4-difluorophenyl)-(3-methylsulfonylphenyl)methyl]-4-methyl-2-nitroaniline

N-[(3,4-difluorophenyl)-(3-methylsulfonylphenyl)methyl]-4-methyl-2-nitroaniline (PubChem CID 133341183) has the molecular formula C21H18F2N2O4S and a molecular weight of 432.45 g/mol. Its IUPAC name is N-[(3,4-difluorophenyl)-(3-methylsulfonylphenyl)methyl]-4-methyl-2-nitroaniline.

Molecular Properties

Compound NameN-[(3,4-difluorophenyl)-(3-methylsulfonylphenyl)methyl]-4-methyl-2-nitroaniline
PubChem CID133341183
Molecular FormulaC21H18F2N2O4S
Molecular Weight432.45 g/mol
Exact Mass432.10
IUPAC NameN-[(3,4-difluorophenyl)-(3-methylsulfonylphenyl)methyl]-4-methyl-2-nitroaniline
SMILESCc1ccc(NC(c2cccc(S(C)(=O)=O)c2)c2ccc(F)c(F)c2)c([N+](=O)[O-])c1
InChIInChI=1S/C21H18F2N2O4S/c1-13-6-9-19(20(10-13)25(26)27)24-21(15-7-8-17(22)18(23)12-15)14-4-3-5-16(11-14)30(2,28)29/h3-12,21,24H,1-2H3
InChIKeyHJUGGUILPNYGSL-UHFFFAOYSA-N
XLogP4.79
TPSA89.31 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500432.45
LogP ≤ 54.79
H-Bond Donors ≤ 51
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

4-fluoro-N-[(3-methylsulfonylphenyl)-phenylmethyl]-2-nitroaniline
CID 133331978
N-[(1S)-1-(3,4-difluorophenyl)ethyl]-4-methylsulfonyl-2-nitroaniline
CID 9107653
N-[(3,4-difluorophenyl)-(3-methylsulfonylphenyl)methyl]-4,6-dimethylpyrimidin-2-amine
CID 133325794
N-[1-(4-chlorophenyl)ethyl]-4-methylsulfonyl-2-nitroaniline
CID 51160194
N-[(3,4-difluorophenyl)-(3-methylsulfonylphenyl)methyl]thieno[3,2-b]pyridin-7-amine
CID 133325814
N-[1-(4-chlorophenyl)ethyl]-4-methyl-2-nitroaniline
CID 43718670
N-[1-(3,4-difluorophenyl)ethyl]-2-methyl-3-nitroaniline
CID 43719632
4-[[(1R)-1-(3,4-difluorophenyl)ethyl]amino]-N,N-diethyl-3-nitrobenzenesulfonamide
CID 9107680
N-[1-(3,4-difluorophenyl)ethyl]-2,4-dinitroaniline
CID 84929910
N-benzhydryl-4-fluoro-2-nitroaniline
CID 146162956
(2S)-2-(4-methylsulfonyl-2-nitroanilino)-2-phenylethanol
CID 95317522
N-[1-(2,4-difluorophenyl)ethyl]-4-methyl-2-nitroaniline
CID 43718677

Frequently Asked Questions

What is the IUPAC name of N-[(3,4-difluorophenyl)-(3-methylsulfonylphenyl)methyl]-4-methyl-2-nitroaniline?
The IUPAC name of N-[(3,4-difluorophenyl)-(3-methylsulfonylphenyl)methyl]-4-methyl-2-nitroaniline (CID 133341183) is N-[(3,4-difluorophenyl)-(3-methylsulfonylphenyl)methyl]-4-methyl-2-nitroaniline.
What is the SMILES notation for N-[(3,4-difluorophenyl)-(3-methylsulfonylphenyl)methyl]-4-methyl-2-nitroaniline?
The canonical SMILES for N-[(3,4-difluorophenyl)-(3-methylsulfonylphenyl)methyl]-4-methyl-2-nitroaniline is Cc1ccc(NC(c2cccc(S(C)(=O)=O)c2)c2ccc(F)c(F)c2)c([N+](=O)[O-])c1.
What is the InChIKey of N-[(3,4-difluorophenyl)-(3-methylsulfonylphenyl)methyl]-4-methyl-2-nitroaniline?
The InChIKey is HJUGGUILPNYGSL-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H18F2N2O4S/c1-13-6-9-19(20(10-13)25(26)27)24-21(15-7-8-17(22)18(23)12-15)14-4-3-5-16(11-14)30(2,28)29/h3-12,21,24H,1-2H3.
What are the key properties of N-[(3,4-difluorophenyl)-(3-methylsulfonylphenyl)methyl]-4-methyl-2-nitroaniline?
N-[(3,4-difluorophenyl)-(3-methylsulfonylphenyl)methyl]-4-methyl-2-nitroaniline has a molecular weight of 432.45 g/mol, XLogP of 4.79, 6 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(3,4-difluorophenyl)-(3-methylsulfonylphenyl)methyl]-4-methyl-2-nitroaniline is sourced from PubChem (CID 133341183), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).