N-[(1R)-3-[methyl-(4-methylphenyl)sulfonylamino]-1-(4-nitrophenyl)-3-oxopropyl]-N-[3-(trifluoromethyl)phenyl]benzamide

C31H26F3N3O6S — CID 167993597

IUPACN-[(1R)-3-[methyl-(4-methylphenyl)sulfonylamino]-1-(4-nitrophenyl)-3-oxopropyl]-N-[3-(trifluoromethyl)phenyl]benzamide
SMILESCc1ccc(S(=O)(=O)N(C)C(=O)C[C@H](c2ccc([N+](=O)[O-])cc2)N(C(=O)c2ccccc2)c2cccc(C(F)(F)F)c2)cc1
InChIInChI=1S/C31H26F3N3O6S/c1-21-11-17-27(18-12-21)44(42,43)35(2)29(38)20-28(22-13-15-25(16-14-22)37(40)41)36(30(39)23-7-4-3-5-8-23)26-10-6-9-24(19-26)31(32,33)34/h3-19,28H,20H2,1-2H3/t28-/m1/s1
InChIKeyOROVYCJEKSTUSB-MUUNZHRXSA-N
MW625.63 g/mol
LogP6.55
Rot. Bonds9

About N-[(1R)-3-[methyl-(4-methylphenyl)sulfonylamino]-1-(4-nitrophenyl)-3-oxopropyl]-N-[3-(trifluoromethyl)phenyl]benzamide

N-[(1R)-3-[methyl-(4-methylphenyl)sulfonylamino]-1-(4-nitrophenyl)-3-oxopropyl]-N-[3-(trifluoromethyl)phenyl]benzamide (PubChem CID 167993597) has the molecular formula C31H26F3N3O6S and a molecular weight of 625.63 g/mol. Its IUPAC name is N-[(1R)-3-[methyl-(4-methylphenyl)sulfonylamino]-1-(4-nitrophenyl)-3-oxopropyl]-N-[3-(trifluoromethyl)phenyl]benzamide.

Molecular Properties

Compound NameN-[(1R)-3-[methyl-(4-methylphenyl)sulfonylamino]-1-(4-nitrophenyl)-3-oxopropyl]-N-[3-(trifluoromethyl)phenyl]benzamide
PubChem CID167993597
Molecular FormulaC31H26F3N3O6S
Molecular Weight625.63 g/mol
Exact Mass625.15
IUPAC NameN-[(1R)-3-[methyl-(4-methylphenyl)sulfonylamino]-1-(4-nitrophenyl)-3-oxopropyl]-N-[3-(trifluoromethyl)phenyl]benzamide
SMILESCc1ccc(S(=O)(=O)N(C)C(=O)C[C@H](c2ccc([N+](=O)[O-])cc2)N(C(=O)c2ccccc2)c2cccc(C(F)(F)F)c2)cc1
InChIInChI=1S/C31H26F3N3O6S/c1-21-11-17-27(18-12-21)44(42,43)35(2)29(38)20-28(22-13-15-25(16-14-22)37(40)41)36(30(39)23-7-4-3-5-8-23)26-10-6-9-24(19-26)31(32,33)34/h3-19,28H,20H2,1-2H3/t28-/m1/s1
InChIKeyOROVYCJEKSTUSB-MUUNZHRXSA-N
XLogP6.55
TPSA117.90 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds9
Heavy Atoms44
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500625.63
LogP ≤ 56.55
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

N-[3,5-bis(trifluoromethyl)phenyl]-N-[(1R)-3-[methyl-(4-methylphenyl)sulfonylamino]-1-(4-nitrophenyl)-3-oxopropyl]benzamide
CID 167993606
N-(3,5-dibromophenyl)-4-methyl-N-[(1R)-3-[methyl-(4-methylphenyl)sulfonylamino]-1-(4-nitrophenyl)-3-oxopropyl]benzamide
CID 167993565
N-methyl-N-(4-methylphenyl)sulfonyl-4-nitrobenzamide
CID 138964828
2-[N-(4-methylphenyl)sulfonyl-3-(trifluoromethyl)anilino]-N-(3-nitrophenyl)acetamide
CID 126034079
N-[(2S)-2-(4-nitrophenyl)propyl]-3-(trifluoromethyl)benzamide
CID 1297065
N-[(2R)-2-(4-nitrophenyl)propyl]-3-(trifluoromethyl)benzamide
CID 1297064
2-[N-(4-methylphenyl)sulfonyl-3-(trifluoromethyl)anilino]-N-(2-phenylsulfanylethyl)acetamide
CID 51344306
N-[(2R)-2-hydroxy-2-(4-nitrophenyl)ethyl]-3-(trifluoromethyl)benzamide
CID 8961150
2-(4-methylphenyl)-3-(4-nitrophenyl)-1,4-diphenylbutane-1,4-dione
CID 122386072
3-[N-(3-nitrophenyl)sulfonyl-3-(trifluoromethyl)anilino]propanoic acid
CID 50893225
2-[N-(benzenesulfonyl)-4-nitroanilino]-N-[3-(trifluoromethyl)phenyl]acetamide
CID 3109583
N-[(2-methylphenyl)methyl]-2-[N-(4-methylphenyl)sulfonyl-3-(trifluoromethyl)anilino]acetamide
CID 1339113

Frequently Asked Questions

What is the IUPAC name of N-[(1R)-3-[methyl-(4-methylphenyl)sulfonylamino]-1-(4-nitrophenyl)-3-oxopropyl]-N-[3-(trifluoromethyl)phenyl]benzamide?
The IUPAC name of N-[(1R)-3-[methyl-(4-methylphenyl)sulfonylamino]-1-(4-nitrophenyl)-3-oxopropyl]-N-[3-(trifluoromethyl)phenyl]benzamide (CID 167993597) is N-[(1R)-3-[methyl-(4-methylphenyl)sulfonylamino]-1-(4-nitrophenyl)-3-oxopropyl]-N-[3-(trifluoromethyl)phenyl]benzamide.
What is the SMILES notation for N-[(1R)-3-[methyl-(4-methylphenyl)sulfonylamino]-1-(4-nitrophenyl)-3-oxopropyl]-N-[3-(trifluoromethyl)phenyl]benzamide?
The canonical SMILES for N-[(1R)-3-[methyl-(4-methylphenyl)sulfonylamino]-1-(4-nitrophenyl)-3-oxopropyl]-N-[3-(trifluoromethyl)phenyl]benzamide is Cc1ccc(S(=O)(=O)N(C)C(=O)C[C@H](c2ccc([N+](=O)[O-])cc2)N(C(=O)c2ccccc2)c2cccc(C(F)(F)F)c2)cc1.
What is the InChIKey of N-[(1R)-3-[methyl-(4-methylphenyl)sulfonylamino]-1-(4-nitrophenyl)-3-oxopropyl]-N-[3-(trifluoromethyl)phenyl]benzamide?
The InChIKey is OROVYCJEKSTUSB-MUUNZHRXSA-N. The full InChI is InChI=1S/C31H26F3N3O6S/c1-21-11-17-27(18-12-21)44(42,43)35(2)29(38)20-28(22-13-15-25(16-14-22)37(40)41)36(30(39)23-7-4-3-5-8-23)26-10-6-9-24(19-26)31(32,33)34/h3-19,28H,20H2,1-2H3/t28-/m1/s1.
What are the key properties of N-[(1R)-3-[methyl-(4-methylphenyl)sulfonylamino]-1-(4-nitrophenyl)-3-oxopropyl]-N-[3-(trifluoromethyl)phenyl]benzamide?
N-[(1R)-3-[methyl-(4-methylphenyl)sulfonylamino]-1-(4-nitrophenyl)-3-oxopropyl]-N-[3-(trifluoromethyl)phenyl]benzamide has a molecular weight of 625.63 g/mol, XLogP of 6.55, 9 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(1R)-3-[methyl-(4-methylphenyl)sulfonylamino]-1-(4-nitrophenyl)-3-oxopropyl]-N-[3-(trifluoromethyl)phenyl]benzamide is sourced from PubChem (CID 167993597), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).