4-(difluoromethylsulfonyl)-N-[4-(4-methylpyrimidin-2-yl)phenyl]-2-nitroaniline

C18H14F2N4O4S — CID 133315910

IUPAC4-(difluoromethylsulfonyl)-N-[4-(4-methylpyrimidin-2-yl)phenyl]-2-nitroaniline
SMILESCc1ccnc(-c2ccc(Nc3ccc(S(=O)(=O)C(F)F)cc3[N+](=O)[O-])cc2)n1
InChIInChI=1S/C18H14F2N4O4S/c1-11-8-9-21-17(22-11)12-2-4-13(5-3-12)23-15-7-6-14(10-16(15)24(25)26)29(27,28)18(19)20/h2-10,18,23H,1H3
InChIKeyIHTOECNXPUMAQC-UHFFFAOYSA-N
MW420.40 g/mol
LogP4.10
Rot. Bonds6

About 4-(difluoromethylsulfonyl)-N-[4-(4-methylpyrimidin-2-yl)phenyl]-2-nitroaniline

4-(difluoromethylsulfonyl)-N-[4-(4-methylpyrimidin-2-yl)phenyl]-2-nitroaniline (PubChem CID 133315910) has the molecular formula C18H14F2N4O4S and a molecular weight of 420.40 g/mol. Its IUPAC name is 4-(difluoromethylsulfonyl)-N-[4-(4-methylpyrimidin-2-yl)phenyl]-2-nitroaniline.

Molecular Properties

Compound Name4-(difluoromethylsulfonyl)-N-[4-(4-methylpyrimidin-2-yl)phenyl]-2-nitroaniline
PubChem CID133315910
Molecular FormulaC18H14F2N4O4S
Molecular Weight420.40 g/mol
Exact Mass420.07
IUPAC Name4-(difluoromethylsulfonyl)-N-[4-(4-methylpyrimidin-2-yl)phenyl]-2-nitroaniline
SMILESCc1ccnc(-c2ccc(Nc3ccc(S(=O)(=O)C(F)F)cc3[N+](=O)[O-])cc2)n1
InChIInChI=1S/C18H14F2N4O4S/c1-11-8-9-21-17(22-11)12-2-4-13(5-3-12)23-15-7-6-14(10-16(15)24(25)26)29(27,28)18(19)20/h2-10,18,23H,1H3
InChIKeyIHTOECNXPUMAQC-UHFFFAOYSA-N
XLogP4.10
TPSA115.09 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500420.40
LogP ≤ 54.10
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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

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CID 133298124
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CID 5144454
4-(difluoromethylsulfonyl)-N-(1-methylsulfanylpropan-2-yl)-2-nitroaniline
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4-bromo-N-(4-methylphenyl)-2-nitroaniline
CID 63463973
4-(difluoromethylsulfonyl)-2-nitro-N-[(4-pyridin-3-ylphenyl)methyl]aniline
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CID 133312071
4-(difluoromethylsulfonyl)-N-[(2,4-dimethylphenyl)methyl]-2-nitroaniline
CID 133297569
N-(1-cyclobutylethyl)-4-(difluoromethylsulfonyl)-2-nitroaniline
CID 133417893
4-(4-acetamidoanilino)-3-nitrobenzenesulfonic acid
CID 23470647
4-(difluoromethylsulfonyl)-2-nitro-N-[(4-nitrophenyl)methyl]aniline
CID 133297899
3-[4-(difluoromethylsulfonyl)-2-nitroanilino]-2,2-dimethylpropanamide
CID 133297222
N-(4-methylphenyl)-2-nitro-4-(trifluoromethyl)aniline
CID 3090532

Frequently Asked Questions

What is the IUPAC name of 4-(difluoromethylsulfonyl)-N-[4-(4-methylpyrimidin-2-yl)phenyl]-2-nitroaniline?
The IUPAC name of 4-(difluoromethylsulfonyl)-N-[4-(4-methylpyrimidin-2-yl)phenyl]-2-nitroaniline (CID 133315910) is 4-(difluoromethylsulfonyl)-N-[4-(4-methylpyrimidin-2-yl)phenyl]-2-nitroaniline.
What is the SMILES notation for 4-(difluoromethylsulfonyl)-N-[4-(4-methylpyrimidin-2-yl)phenyl]-2-nitroaniline?
The canonical SMILES for 4-(difluoromethylsulfonyl)-N-[4-(4-methylpyrimidin-2-yl)phenyl]-2-nitroaniline is Cc1ccnc(-c2ccc(Nc3ccc(S(=O)(=O)C(F)F)cc3[N+](=O)[O-])cc2)n1.
What is the InChIKey of 4-(difluoromethylsulfonyl)-N-[4-(4-methylpyrimidin-2-yl)phenyl]-2-nitroaniline?
The InChIKey is IHTOECNXPUMAQC-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H14F2N4O4S/c1-11-8-9-21-17(22-11)12-2-4-13(5-3-12)23-15-7-6-14(10-16(15)24(25)26)29(27,28)18(19)20/h2-10,18,23H,1H3.
What are the key properties of 4-(difluoromethylsulfonyl)-N-[4-(4-methylpyrimidin-2-yl)phenyl]-2-nitroaniline?
4-(difluoromethylsulfonyl)-N-[4-(4-methylpyrimidin-2-yl)phenyl]-2-nitroaniline has a molecular weight of 420.40 g/mol, XLogP of 4.10, 6 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(difluoromethylsulfonyl)-N-[4-(4-methylpyrimidin-2-yl)phenyl]-2-nitroaniline is sourced from PubChem (CID 133315910), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).