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

C31H27Br2N3O6S — CID 167993565

IUPACN-(3,5-dibromophenyl)-4-methyl-N-[(1R)-3-[methyl-(4-methylphenyl)sulfonylamino]-1-(4-nitrophenyl)-3-oxopropyl]benzamide
SMILESCc1ccc(C(=O)N(c2cc(Br)cc(Br)c2)[C@H](CC(=O)N(C)S(=O)(=O)c2ccc(C)cc2)c2ccc([N+](=O)[O-])cc2)cc1
InChIInChI=1S/C31H27Br2N3O6S/c1-20-4-8-23(9-5-20)31(38)35(27-17-24(32)16-25(33)18-27)29(22-10-12-26(13-11-22)36(39)40)19-30(37)34(3)43(41,42)28-14-6-21(2)7-15-28/h4-18,29H,19H2,1-3H3/t29-/m1/s1
InChIKeyXQELKFHHWVTEGI-GDLZYMKVSA-N
MW729.45 g/mol
LogP7.36
Rot. Bonds9

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

N-(3,5-dibromophenyl)-4-methyl-N-[(1R)-3-[methyl-(4-methylphenyl)sulfonylamino]-1-(4-nitrophenyl)-3-oxopropyl]benzamide (PubChem CID 167993565) has the molecular formula C31H27Br2N3O6S and a molecular weight of 729.45 g/mol. Its IUPAC name is N-(3,5-dibromophenyl)-4-methyl-N-[(1R)-3-[methyl-(4-methylphenyl)sulfonylamino]-1-(4-nitrophenyl)-3-oxopropyl]benzamide.

Molecular Properties

Compound NameN-(3,5-dibromophenyl)-4-methyl-N-[(1R)-3-[methyl-(4-methylphenyl)sulfonylamino]-1-(4-nitrophenyl)-3-oxopropyl]benzamide
PubChem CID167993565
Molecular FormulaC31H27Br2N3O6S
Molecular Weight729.45 g/mol
Exact Mass727.00
IUPAC NameN-(3,5-dibromophenyl)-4-methyl-N-[(1R)-3-[methyl-(4-methylphenyl)sulfonylamino]-1-(4-nitrophenyl)-3-oxopropyl]benzamide
SMILESCc1ccc(C(=O)N(c2cc(Br)cc(Br)c2)[C@H](CC(=O)N(C)S(=O)(=O)c2ccc(C)cc2)c2ccc([N+](=O)[O-])cc2)cc1
InChIInChI=1S/C31H27Br2N3O6S/c1-20-4-8-23(9-5-20)31(38)35(27-17-24(32)16-25(33)18-27)29(22-10-12-26(13-11-22)36(39)40)19-30(37)34(3)43(41,42)28-14-6-21(2)7-15-28/h4-18,29H,19H2,1-3H3/t29-/m1/s1
InChIKeyXQELKFHHWVTEGI-GDLZYMKVSA-N
XLogP7.36
TPSA117.90 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds9
Heavy Atoms43
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500729.45
LogP ≤ 57.36
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-[(1R)-3-[methyl-(4-methylphenyl)sulfonylamino]-1-(4-nitrophenyl)-3-oxopropyl]-N-[3-(trifluoromethyl)phenyl]benzamide
CID 167993597
N-methyl-N-(4-methylphenyl)sulfonyl-4-nitrobenzamide
CID 138964828
3,5-dibromo-N-methyl-N-(4-nitrophenyl)benzamide
CID 103910103
N-(4-methylphenyl)-N-(4-methylphenyl)sulfonyl-3-nitrobenzamide
CID 10862483
(2R,3S)-3-(3,5-dibromoanilino)-N-(4-methoxyphenyl)sulfonyl-N-methyl-3-(4-nitrophenyl)-2-phenylpropanamide
CID 167993559
(3S)-3-[methyl-(4-nitrophenyl)sulfonylamino]butanoic acid
CID 16731907
N-[[cyanomethyl-(4-methylphenyl)sulfonylamino]methyl]-4-nitrobenzamide
CID 23238012
2-(4-methylphenyl)-3-(4-nitrophenyl)-1,4-diphenylbutane-1,4-dione
CID 122386072
3-bromo-N,N-dimethyl-5-(4-nitrophenyl)sulfonylaniline
CID 19605486
1-(4-methylphenyl)-2-(4-nitrophenyl)sulfonylethanone
CID 10969213
N-(benzenesulfonyl)-4-nitrobenzohydrazide
CID 53437534

Frequently Asked Questions

What is the IUPAC name of N-(3,5-dibromophenyl)-4-methyl-N-[(1R)-3-[methyl-(4-methylphenyl)sulfonylamino]-1-(4-nitrophenyl)-3-oxopropyl]benzamide?
The IUPAC name of N-(3,5-dibromophenyl)-4-methyl-N-[(1R)-3-[methyl-(4-methylphenyl)sulfonylamino]-1-(4-nitrophenyl)-3-oxopropyl]benzamide (CID 167993565) is N-(3,5-dibromophenyl)-4-methyl-N-[(1R)-3-[methyl-(4-methylphenyl)sulfonylamino]-1-(4-nitrophenyl)-3-oxopropyl]benzamide.
What is the SMILES notation for N-(3,5-dibromophenyl)-4-methyl-N-[(1R)-3-[methyl-(4-methylphenyl)sulfonylamino]-1-(4-nitrophenyl)-3-oxopropyl]benzamide?
The canonical SMILES for N-(3,5-dibromophenyl)-4-methyl-N-[(1R)-3-[methyl-(4-methylphenyl)sulfonylamino]-1-(4-nitrophenyl)-3-oxopropyl]benzamide is Cc1ccc(C(=O)N(c2cc(Br)cc(Br)c2)[C@H](CC(=O)N(C)S(=O)(=O)c2ccc(C)cc2)c2ccc([N+](=O)[O-])cc2)cc1.
What is the InChIKey of N-(3,5-dibromophenyl)-4-methyl-N-[(1R)-3-[methyl-(4-methylphenyl)sulfonylamino]-1-(4-nitrophenyl)-3-oxopropyl]benzamide?
The InChIKey is XQELKFHHWVTEGI-GDLZYMKVSA-N. The full InChI is InChI=1S/C31H27Br2N3O6S/c1-20-4-8-23(9-5-20)31(38)35(27-17-24(32)16-25(33)18-27)29(22-10-12-26(13-11-22)36(39)40)19-30(37)34(3)43(41,42)28-14-6-21(2)7-15-28/h4-18,29H,19H2,1-3H3/t29-/m1/s1.
What are the key properties of N-(3,5-dibromophenyl)-4-methyl-N-[(1R)-3-[methyl-(4-methylphenyl)sulfonylamino]-1-(4-nitrophenyl)-3-oxopropyl]benzamide?
N-(3,5-dibromophenyl)-4-methyl-N-[(1R)-3-[methyl-(4-methylphenyl)sulfonylamino]-1-(4-nitrophenyl)-3-oxopropyl]benzamide has a molecular weight of 729.45 g/mol, XLogP of 7.36, 9 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-(3,5-dibromophenyl)-4-methyl-N-[(1R)-3-[methyl-(4-methylphenyl)sulfonylamino]-1-(4-nitrophenyl)-3-oxopropyl]benzamide is sourced from PubChem (CID 167993565), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).