N-(2-methyl-5-nitrophenyl)-2-[N-methylsulfonyl-3-(trifluoromethyl)anilino]propanamide

C18H18F3N3O5S — CID 132673464

IUPACN-(2-methyl-5-nitrophenyl)-2-[N-methylsulfonyl-3-(trifluoromethyl)anilino]propanamide
SMILESCc1ccc([N+](=O)[O-])cc1NC(=O)C(C)N(c1cccc(C(F)(F)F)c1)S(C)(=O)=O
InChIInChI=1S/C18H18F3N3O5S/c1-11-7-8-15(24(26)27)10-16(11)22-17(25)12(2)23(30(3,28)29)14-6-4-5-13(9-14)18(19,20)21/h4-10,12H,1-3H3,(H,22,25)
InChIKeyHHHQRJDGKCOSOU-UHFFFAOYSA-N
MW445.42 g/mol
LogP3.72
Rot. Bonds6

About N-(2-methyl-5-nitrophenyl)-2-[N-methylsulfonyl-3-(trifluoromethyl)anilino]propanamide

N-(2-methyl-5-nitrophenyl)-2-[N-methylsulfonyl-3-(trifluoromethyl)anilino]propanamide (PubChem CID 132673464) has the molecular formula C18H18F3N3O5S and a molecular weight of 445.42 g/mol. Its IUPAC name is N-(2-methyl-5-nitrophenyl)-2-[N-methylsulfonyl-3-(trifluoromethyl)anilino]propanamide.

Molecular Properties

Compound NameN-(2-methyl-5-nitrophenyl)-2-[N-methylsulfonyl-3-(trifluoromethyl)anilino]propanamide
PubChem CID132673464
Molecular FormulaC18H18F3N3O5S
Molecular Weight445.42 g/mol
Exact Mass445.09
IUPAC NameN-(2-methyl-5-nitrophenyl)-2-[N-methylsulfonyl-3-(trifluoromethyl)anilino]propanamide
SMILESCc1ccc([N+](=O)[O-])cc1NC(=O)C(C)N(c1cccc(C(F)(F)F)c1)S(C)(=O)=O
InChIInChI=1S/C18H18F3N3O5S/c1-11-7-8-15(24(26)27)10-16(11)22-17(25)12(2)23(30(3,28)29)14-6-4-5-13(9-14)18(19,20)21/h4-10,12H,1-3H3,(H,22,25)
InChIKeyHHHQRJDGKCOSOU-UHFFFAOYSA-N
XLogP3.72
TPSA109.62 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500445.42
LogP ≤ 53.72
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

2-(4-fluoro-N-methylsulfonylanilino)-N-(2-methyl-5-nitrophenyl)propanamide
CID 132660136
(2S)-2-(3,5-dimethyl-N-methylsulfonylanilino)-N-(2-methyl-5-nitrophenyl)propanamide
CID 2237512
N-(2-methyl-5-nitrophenyl)-2-[N-methylsulfonyl-3-(trifluoromethyl)anilino]acetamide
CID 21372296
(2S)-2-(4-chloro-N-methylsulfonylanilino)-N-(2-methyl-5-nitrophenyl)propanamide
CID 126413908
2-[N-methylsulfonyl-3-(trifluoromethyl)anilino]-N-(2-propan-2-ylphenyl)propanamide
CID 132668310
N-(2-methylsulfanylphenyl)-2-[N-methylsulfonyl-3-(trifluoromethyl)anilino]propanamide
CID 132669487
N-(2,4-difluorophenyl)-2-[N-methylsulfonyl-3-(trifluoromethyl)anilino]propanamide
CID 132666776
(2S)-2-(3,4-dimethyl-N-methylsulfonylanilino)-N-(2-methoxy-5-nitrophenyl)propanamide
CID 2240637
2-[2-[N-methylsulfonyl-3-(trifluoromethyl)anilino]propanoylamino]benzamide
CID 132668719
N-(2-tert-butylsulfanylethyl)-2-[N-methylsulfonyl-3-(trifluoromethyl)anilino]propanamide
CID 132667893
N-(2,5-dichlorophenyl)-2-(N-methylsulfonyl-3-nitroanilino)propanamide
CID 132669452
N-(2-chloro-5-nitrophenyl)-2-(3,4-difluoro-N-methylsulfonylanilino)propanamide
CID 132670055

Frequently Asked Questions

What is the IUPAC name of N-(2-methyl-5-nitrophenyl)-2-[N-methylsulfonyl-3-(trifluoromethyl)anilino]propanamide?
The IUPAC name of N-(2-methyl-5-nitrophenyl)-2-[N-methylsulfonyl-3-(trifluoromethyl)anilino]propanamide (CID 132673464) is N-(2-methyl-5-nitrophenyl)-2-[N-methylsulfonyl-3-(trifluoromethyl)anilino]propanamide.
What is the SMILES notation for N-(2-methyl-5-nitrophenyl)-2-[N-methylsulfonyl-3-(trifluoromethyl)anilino]propanamide?
The canonical SMILES for N-(2-methyl-5-nitrophenyl)-2-[N-methylsulfonyl-3-(trifluoromethyl)anilino]propanamide is Cc1ccc([N+](=O)[O-])cc1NC(=O)C(C)N(c1cccc(C(F)(F)F)c1)S(C)(=O)=O.
What is the InChIKey of N-(2-methyl-5-nitrophenyl)-2-[N-methylsulfonyl-3-(trifluoromethyl)anilino]propanamide?
The InChIKey is HHHQRJDGKCOSOU-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H18F3N3O5S/c1-11-7-8-15(24(26)27)10-16(11)22-17(25)12(2)23(30(3,28)29)14-6-4-5-13(9-14)18(19,20)21/h4-10,12H,1-3H3,(H,22,25).
What are the key properties of N-(2-methyl-5-nitrophenyl)-2-[N-methylsulfonyl-3-(trifluoromethyl)anilino]propanamide?
N-(2-methyl-5-nitrophenyl)-2-[N-methylsulfonyl-3-(trifluoromethyl)anilino]propanamide has a molecular weight of 445.42 g/mol, XLogP of 3.72, 6 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-(2-methyl-5-nitrophenyl)-2-[N-methylsulfonyl-3-(trifluoromethyl)anilino]propanamide is sourced from PubChem (CID 132673464), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).