N-methyl-N-[(2-nitrophenyl)methyl]-2-[[2-(trifluoromethyl)phenyl]sulfonylamino]propanamide

C18H18F3N3O5S — CID 46399248

IUPACN-methyl-N-[(2-nitrophenyl)methyl]-2-[[2-(trifluoromethyl)phenyl]sulfonylamino]propanamide
SMILESCC(NS(=O)(=O)c1ccccc1C(F)(F)F)C(=O)N(C)Cc1ccccc1[N+](=O)[O-]
InChIInChI=1S/C18H18F3N3O5S/c1-12(17(25)23(2)11-13-7-3-5-9-15(13)24(26)27)22-30(28,29)16-10-6-4-8-14(16)18(19,20)21/h3-10,12,22H,11H2,1-2H3
InChIKeySTPFOJIIXZAYLN-UHFFFAOYSA-N
MW445.42 g/mol
LogP2.94
Rot. Bonds7

About N-methyl-N-[(2-nitrophenyl)methyl]-2-[[2-(trifluoromethyl)phenyl]sulfonylamino]propanamide

N-methyl-N-[(2-nitrophenyl)methyl]-2-[[2-(trifluoromethyl)phenyl]sulfonylamino]propanamide (PubChem CID 46399248) has the molecular formula C18H18F3N3O5S and a molecular weight of 445.42 g/mol. Its IUPAC name is N-methyl-N-[(2-nitrophenyl)methyl]-2-[[2-(trifluoromethyl)phenyl]sulfonylamino]propanamide.

Molecular Properties

Compound NameN-methyl-N-[(2-nitrophenyl)methyl]-2-[[2-(trifluoromethyl)phenyl]sulfonylamino]propanamide
PubChem CID46399248
Molecular FormulaC18H18F3N3O5S
Molecular Weight445.42 g/mol
Exact Mass445.09
IUPAC NameN-methyl-N-[(2-nitrophenyl)methyl]-2-[[2-(trifluoromethyl)phenyl]sulfonylamino]propanamide
SMILESCC(NS(=O)(=O)c1ccccc1C(F)(F)F)C(=O)N(C)Cc1ccccc1[N+](=O)[O-]
InChIInChI=1S/C18H18F3N3O5S/c1-12(17(25)23(2)11-13-7-3-5-9-15(13)24(26)27)22-30(28,29)16-10-6-4-8-14(16)18(19,20)21/h3-10,12,22H,11H2,1-2H3
InChIKeySTPFOJIIXZAYLN-UHFFFAOYSA-N
XLogP2.94
TPSA109.62 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500445.42
LogP ≤ 52.94
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-tert-butyl-N-[1-[methyl-[(2-nitrophenyl)methyl]amino]-1-oxopropan-2-yl]benzamide
CID 46399222
(2S)-2-[[2-(trifluoromethyl)phenyl]sulfonylamino]propanoate
CID 6922915
(2S)-N-[[2-(dimethylsulfamoyl)phenyl]methyl]-2-[[2-(trifluoromethyl)phenyl]sulfonylamino]propanamide
CID 55940266
N-benzyl-N-propyl-2-[[2-(trifluoromethyl)phenyl]sulfonylamino]propanamide
CID 46533772
(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
4-amino-N,2-dimethyl-N-[(2-nitrophenyl)methyl]butanamide
CID 80542921
N-methyl-N-[(2-nitrophenyl)methyl]-3-(propan-2-ylamino)propanamide
CID 60945755
2-amino-N,3-dimethyl-N-[(2-nitrophenyl)methyl]pentanamide
CID 60945232
4-hydroxy-N-methyl-N-[(2-nitrophenyl)methyl]pentanamide
CID 79200307
4-fluoro-N-[3-methyl-1-[methyl-[(2-nitrophenyl)methyl]amino]-1-oxobutan-2-yl]benzamide
CID 46412991

Frequently Asked Questions

What is the IUPAC name of N-methyl-N-[(2-nitrophenyl)methyl]-2-[[2-(trifluoromethyl)phenyl]sulfonylamino]propanamide?
The IUPAC name of N-methyl-N-[(2-nitrophenyl)methyl]-2-[[2-(trifluoromethyl)phenyl]sulfonylamino]propanamide (CID 46399248) is N-methyl-N-[(2-nitrophenyl)methyl]-2-[[2-(trifluoromethyl)phenyl]sulfonylamino]propanamide.
What is the SMILES notation for N-methyl-N-[(2-nitrophenyl)methyl]-2-[[2-(trifluoromethyl)phenyl]sulfonylamino]propanamide?
The canonical SMILES for N-methyl-N-[(2-nitrophenyl)methyl]-2-[[2-(trifluoromethyl)phenyl]sulfonylamino]propanamide is CC(NS(=O)(=O)c1ccccc1C(F)(F)F)C(=O)N(C)Cc1ccccc1[N+](=O)[O-].
What is the InChIKey of N-methyl-N-[(2-nitrophenyl)methyl]-2-[[2-(trifluoromethyl)phenyl]sulfonylamino]propanamide?
The InChIKey is STPFOJIIXZAYLN-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H18F3N3O5S/c1-12(17(25)23(2)11-13-7-3-5-9-15(13)24(26)27)22-30(28,29)16-10-6-4-8-14(16)18(19,20)21/h3-10,12,22H,11H2,1-2H3.
What are the key properties of N-methyl-N-[(2-nitrophenyl)methyl]-2-[[2-(trifluoromethyl)phenyl]sulfonylamino]propanamide?
N-methyl-N-[(2-nitrophenyl)methyl]-2-[[2-(trifluoromethyl)phenyl]sulfonylamino]propanamide has a molecular weight of 445.42 g/mol, XLogP of 2.94, 7 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-methyl-N-[(2-nitrophenyl)methyl]-2-[[2-(trifluoromethyl)phenyl]sulfonylamino]propanamide is sourced from PubChem (CID 46399248), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).