N-[3,5-bis(trifluoromethyl)phenyl]-N-[(1R)-3-[methyl-(4-methylphenyl)sulfonylamino]-1-(4-nitrophenyl)-3-oxopropyl]benzamide

C32H25F6N3O6S — CID 167993606

IUPACN-[3,5-bis(trifluoromethyl)phenyl]-N-[(1R)-3-[methyl-(4-methylphenyl)sulfonylamino]-1-(4-nitrophenyl)-3-oxopropyl]benzamide
SMILESCc1ccc(S(=O)(=O)N(C)C(=O)C[C@H](c2ccc([N+](=O)[O-])cc2)N(C(=O)c2ccccc2)c2cc(C(F)(F)F)cc(C(F)(F)F)c2)cc1
InChIInChI=1S/C32H25F6N3O6S/c1-20-8-14-27(15-9-20)48(46,47)39(2)29(42)19-28(21-10-12-25(13-11-21)41(44)45)40(30(43)22-6-4-3-5-7-22)26-17-23(31(33,34)35)16-24(18-26)32(36,37)38/h3-18,28H,19H2,1-2H3/t28-/m1/s1
InChIKeyKWXGQSDMVZYTGL-MUUNZHRXSA-N
MW693.62 g/mol
LogP7.57
Rot. Bonds9

About N-[3,5-bis(trifluoromethyl)phenyl]-N-[(1R)-3-[methyl-(4-methylphenyl)sulfonylamino]-1-(4-nitrophenyl)-3-oxopropyl]benzamide

N-[3,5-bis(trifluoromethyl)phenyl]-N-[(1R)-3-[methyl-(4-methylphenyl)sulfonylamino]-1-(4-nitrophenyl)-3-oxopropyl]benzamide (PubChem CID 167993606) has the molecular formula C32H25F6N3O6S and a molecular weight of 693.62 g/mol. Its IUPAC name is N-[3,5-bis(trifluoromethyl)phenyl]-N-[(1R)-3-[methyl-(4-methylphenyl)sulfonylamino]-1-(4-nitrophenyl)-3-oxopropyl]benzamide.

Molecular Properties

Compound NameN-[3,5-bis(trifluoromethyl)phenyl]-N-[(1R)-3-[methyl-(4-methylphenyl)sulfonylamino]-1-(4-nitrophenyl)-3-oxopropyl]benzamide
PubChem CID167993606
Molecular FormulaC32H25F6N3O6S
Molecular Weight693.62 g/mol
Exact Mass693.14
IUPAC NameN-[3,5-bis(trifluoromethyl)phenyl]-N-[(1R)-3-[methyl-(4-methylphenyl)sulfonylamino]-1-(4-nitrophenyl)-3-oxopropyl]benzamide
SMILESCc1ccc(S(=O)(=O)N(C)C(=O)C[C@H](c2ccc([N+](=O)[O-])cc2)N(C(=O)c2ccccc2)c2cc(C(F)(F)F)cc(C(F)(F)F)c2)cc1
InChIInChI=1S/C32H25F6N3O6S/c1-20-8-14-27(15-9-20)48(46,47)39(2)29(42)19-28(21-10-12-25(13-11-21)41(44)45)40(30(43)22-6-4-3-5-7-22)26-17-23(31(33,34)35)16-24(18-26)32(36,37)38/h3-18,28H,19H2,1-2H3/t28-/m1/s1
InChIKeyKWXGQSDMVZYTGL-MUUNZHRXSA-N
XLogP7.57
TPSA117.90 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds9
Heavy Atoms48
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500693.62
LogP ≤ 57.57
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-[(1R)-3-[methyl-(4-methylphenyl)sulfonylamino]-1-(4-nitrophenyl)-3-oxopropyl]-N-[3-(trifluoromethyl)phenyl]benzamide
CID 167993597
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-(4-methylphenyl)-3-(4-nitrophenyl)-1,4-diphenylbutane-1,4-dione
CID 122386072
N-[2-amino-2-[4-(trifluoromethyl)phenyl]ethyl]-N-methyl-4-nitrobenzenesulfonamide
CID 77175397
N-(benzenesulfonyl)-N-(4-methylphenyl)-3,5-dinitrobenzamide
CID 19210790
1-[3,5-bis(trifluoromethyl)phenyl]-2-(4-nitrophenyl)sulfonylethanone
CID 162413850
N-(4-methylphenyl)-N-(4-methylphenyl)sulfonyl-3-nitrobenzamide
CID 10862483
diphenylmethanone;1-methyl-4-nitrobenzene
CID 160968328
N-[(2S)-2-(4-nitrophenyl)propyl]-3-(trifluoromethyl)benzamide
CID 1297065
N-[(2R)-2-(4-nitrophenyl)propyl]-3-(trifluoromethyl)benzamide
CID 1297064
2-[N-(benzenesulfonyl)-4-nitroanilino]-N-methyl-N-[(4-methylphenyl)methyl]acetamide
CID 92676605

Frequently Asked Questions

What is the IUPAC name of N-[3,5-bis(trifluoromethyl)phenyl]-N-[(1R)-3-[methyl-(4-methylphenyl)sulfonylamino]-1-(4-nitrophenyl)-3-oxopropyl]benzamide?
The IUPAC name of N-[3,5-bis(trifluoromethyl)phenyl]-N-[(1R)-3-[methyl-(4-methylphenyl)sulfonylamino]-1-(4-nitrophenyl)-3-oxopropyl]benzamide (CID 167993606) is N-[3,5-bis(trifluoromethyl)phenyl]-N-[(1R)-3-[methyl-(4-methylphenyl)sulfonylamino]-1-(4-nitrophenyl)-3-oxopropyl]benzamide.
What is the SMILES notation for N-[3,5-bis(trifluoromethyl)phenyl]-N-[(1R)-3-[methyl-(4-methylphenyl)sulfonylamino]-1-(4-nitrophenyl)-3-oxopropyl]benzamide?
The canonical SMILES for N-[3,5-bis(trifluoromethyl)phenyl]-N-[(1R)-3-[methyl-(4-methylphenyl)sulfonylamino]-1-(4-nitrophenyl)-3-oxopropyl]benzamide is Cc1ccc(S(=O)(=O)N(C)C(=O)C[C@H](c2ccc([N+](=O)[O-])cc2)N(C(=O)c2ccccc2)c2cc(C(F)(F)F)cc(C(F)(F)F)c2)cc1.
What is the InChIKey of N-[3,5-bis(trifluoromethyl)phenyl]-N-[(1R)-3-[methyl-(4-methylphenyl)sulfonylamino]-1-(4-nitrophenyl)-3-oxopropyl]benzamide?
The InChIKey is KWXGQSDMVZYTGL-MUUNZHRXSA-N. The full InChI is InChI=1S/C32H25F6N3O6S/c1-20-8-14-27(15-9-20)48(46,47)39(2)29(42)19-28(21-10-12-25(13-11-21)41(44)45)40(30(43)22-6-4-3-5-7-22)26-17-23(31(33,34)35)16-24(18-26)32(36,37)38/h3-18,28H,19H2,1-2H3/t28-/m1/s1.
What are the key properties of N-[3,5-bis(trifluoromethyl)phenyl]-N-[(1R)-3-[methyl-(4-methylphenyl)sulfonylamino]-1-(4-nitrophenyl)-3-oxopropyl]benzamide?
N-[3,5-bis(trifluoromethyl)phenyl]-N-[(1R)-3-[methyl-(4-methylphenyl)sulfonylamino]-1-(4-nitrophenyl)-3-oxopropyl]benzamide has a molecular weight of 693.62 g/mol, XLogP of 7.57, 9 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-[3,5-bis(trifluoromethyl)phenyl]-N-[(1R)-3-[methyl-(4-methylphenyl)sulfonylamino]-1-(4-nitrophenyl)-3-oxopropyl]benzamide is sourced from PubChem (CID 167993606), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).