N,1-bis[2-nitro-4-(trifluoromethyl)phenyl]-1-phenyl-N-propylmethanesulfonamide

C24H19F6N3O6S — CID 44523557

IUPACN,1-bis[2-nitro-4-(trifluoromethyl)phenyl]-1-phenyl-N-propylmethanesulfonamide
SMILESCCCN(c1ccc(C(F)(F)F)cc1[N+](=O)[O-])S(=O)(=O)C(c1ccccc1)c1ccc(C(F)(F)F)cc1[N+](=O)[O-]
InChIInChI=1S/C24H19F6N3O6S/c1-2-12-31(19-11-9-17(24(28,29)30)14-21(19)33(36)37)40(38,39)22(15-6-4-3-5-7-15)18-10-8-16(23(25,26)27)13-20(18)32(34)35/h3-11,13-14,22H,2,12H2,1H3
InChIKeyONXILTINTKXFLA-UHFFFAOYSA-N
MW591.49 g/mol
LogP6.88
Rot. Bonds9

About N,1-bis[2-nitro-4-(trifluoromethyl)phenyl]-1-phenyl-N-propylmethanesulfonamide

N,1-bis[2-nitro-4-(trifluoromethyl)phenyl]-1-phenyl-N-propylmethanesulfonamide (PubChem CID 44523557) has the molecular formula C24H19F6N3O6S and a molecular weight of 591.49 g/mol. Its IUPAC name is N,1-bis[2-nitro-4-(trifluoromethyl)phenyl]-1-phenyl-N-propylmethanesulfonamide.

Molecular Properties

Compound NameN,1-bis[2-nitro-4-(trifluoromethyl)phenyl]-1-phenyl-N-propylmethanesulfonamide
PubChem CID44523557
Molecular FormulaC24H19F6N3O6S
Molecular Weight591.49 g/mol
Exact Mass591.09
IUPAC NameN,1-bis[2-nitro-4-(trifluoromethyl)phenyl]-1-phenyl-N-propylmethanesulfonamide
SMILESCCCN(c1ccc(C(F)(F)F)cc1[N+](=O)[O-])S(=O)(=O)C(c1ccccc1)c1ccc(C(F)(F)F)cc1[N+](=O)[O-]
InChIInChI=1S/C24H19F6N3O6S/c1-2-12-31(19-11-9-17(24(28,29)30)14-21(19)33(36)37)40(38,39)22(15-6-4-3-5-7-15)18-10-8-16(23(25,26)27)13-20(18)32(34)35/h3-11,13-14,22H,2,12H2,1H3
InChIKeyONXILTINTKXFLA-UHFFFAOYSA-N
XLogP6.88
TPSA123.66 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds9
Heavy Atoms40
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500591.49
LogP ≤ 56.88
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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

1-[2-nitro-4-(trifluoromethyl)phenyl]-1-phenylpropan-2-one
CID 2754213
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CID 20653714
2-[N-benzyl-2-nitro-4-(trifluoromethyl)anilino]ethanol
CID 122176806
[(2R)-2-[N-benzyl-2-nitro-4-(trifluoromethyl)anilino]butyl] methanesulfonate
CID 87891543
3-[N-methyl-2-nitro-4-(trifluoromethyl)anilino]propanoic acid
CID 60987310
2-nitro-1-propyl-4-(trifluoromethyl)benzene
CID 20760273
N-ethyl-3-[2-nitro-4-(trifluoromethyl)phenyl]butan-2-amine
CID 63199940
2-[diethoxyphosphoryl(phenyl)methyl]-1-nitro-4-(trifluoromethyl)benzene
CID 42645198
2,6-dinitro-N,N-dipropyl-4-(trifluoromethyl)aniline
CID 5569
N-(4-fluorophenyl)-2-nitro-N-[2-nitro-4-(trifluoromethyl)phenyl]-4-(trifluoromethyl)aniline
CID 142770944
2-methyl-2-[N-methyl-2-nitro-4-(trifluoromethyl)anilino]propanoic acid
CID 62818914
N-[2-nitro-4-(trifluoromethyl)phenyl]propane-1-sulfonamide
CID 60640770

Frequently Asked Questions

What is the IUPAC name of N,1-bis[2-nitro-4-(trifluoromethyl)phenyl]-1-phenyl-N-propylmethanesulfonamide?
The IUPAC name of N,1-bis[2-nitro-4-(trifluoromethyl)phenyl]-1-phenyl-N-propylmethanesulfonamide (CID 44523557) is N,1-bis[2-nitro-4-(trifluoromethyl)phenyl]-1-phenyl-N-propylmethanesulfonamide.
What is the SMILES notation for N,1-bis[2-nitro-4-(trifluoromethyl)phenyl]-1-phenyl-N-propylmethanesulfonamide?
The canonical SMILES for N,1-bis[2-nitro-4-(trifluoromethyl)phenyl]-1-phenyl-N-propylmethanesulfonamide is CCCN(c1ccc(C(F)(F)F)cc1[N+](=O)[O-])S(=O)(=O)C(c1ccccc1)c1ccc(C(F)(F)F)cc1[N+](=O)[O-].
What is the InChIKey of N,1-bis[2-nitro-4-(trifluoromethyl)phenyl]-1-phenyl-N-propylmethanesulfonamide?
The InChIKey is ONXILTINTKXFLA-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H19F6N3O6S/c1-2-12-31(19-11-9-17(24(28,29)30)14-21(19)33(36)37)40(38,39)22(15-6-4-3-5-7-15)18-10-8-16(23(25,26)27)13-20(18)32(34)35/h3-11,13-14,22H,2,12H2,1H3.
What are the key properties of N,1-bis[2-nitro-4-(trifluoromethyl)phenyl]-1-phenyl-N-propylmethanesulfonamide?
N,1-bis[2-nitro-4-(trifluoromethyl)phenyl]-1-phenyl-N-propylmethanesulfonamide has a molecular weight of 591.49 g/mol, XLogP of 6.88, 9 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N,1-bis[2-nitro-4-(trifluoromethyl)phenyl]-1-phenyl-N-propylmethanesulfonamide is sourced from PubChem (CID 44523557), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).