[(2S)-3-methyl-2-[(4-methylphenyl)sulfonylamino]-5-phenylpenta-3,4-dienyl] 3,5-dinitrobenzoate

C26H23N3O8S — CID 102434652

IUPAC[(2S)-3-methyl-2-[(4-methylphenyl)sulfonylamino]-5-phenylpenta-3,4-dienyl] 3,5-dinitrobenzoate
SMILESCC(=C=Cc1ccccc1)[C@@H](COC(=O)c1cc([N+](=O)[O-])cc([N+](=O)[O-])c1)NS(=O)(=O)c1ccc(C)cc1
InChIInChI=1S/C26H23N3O8S/c1-18-8-12-24(13-9-18)38(35,36)27-25(19(2)10-11-20-6-4-3-5-7-20)17-37-26(30)21-14-22(28(31)32)16-23(15-21)29(33)34/h3-9,11-16,25,27H,17H2,1-2H3/t10?,25-/m1/s1
InChIKeyGQDXBROQFROAOV-HYUNLGGNSA-N
MW537.55 g/mol
LogP4.57
Rot. Bonds10

About [(2S)-3-methyl-2-[(4-methylphenyl)sulfonylamino]-5-phenylpenta-3,4-dienyl] 3,5-dinitrobenzoate

[(2S)-3-methyl-2-[(4-methylphenyl)sulfonylamino]-5-phenylpenta-3,4-dienyl] 3,5-dinitrobenzoate (PubChem CID 102434652) has the molecular formula C26H23N3O8S and a molecular weight of 537.55 g/mol. Its IUPAC name is [(2S)-3-methyl-2-[(4-methylphenyl)sulfonylamino]-5-phenylpenta-3,4-dienyl] 3,5-dinitrobenzoate.

Molecular Properties

Compound Name[(2S)-3-methyl-2-[(4-methylphenyl)sulfonylamino]-5-phenylpenta-3,4-dienyl] 3,5-dinitrobenzoate
PubChem CID102434652
Molecular FormulaC26H23N3O8S
Molecular Weight537.55 g/mol
Exact Mass537.12
IUPAC Name[(2S)-3-methyl-2-[(4-methylphenyl)sulfonylamino]-5-phenylpenta-3,4-dienyl] 3,5-dinitrobenzoate
SMILESCC(=C=Cc1ccccc1)[C@@H](COC(=O)c1cc([N+](=O)[O-])cc([N+](=O)[O-])c1)NS(=O)(=O)c1ccc(C)cc1
InChIInChI=1S/C26H23N3O8S/c1-18-8-12-24(13-9-18)38(35,36)27-25(19(2)10-11-20-6-4-3-5-7-20)17-37-26(30)21-14-22(28(31)32)16-23(15-21)29(33)34/h3-9,11-16,25,27H,17H2,1-2H3/t10?,25-/m1/s1
InChIKeyGQDXBROQFROAOV-HYUNLGGNSA-N
XLogP4.57
TPSA158.75 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds10
Heavy Atoms38
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500537.55
LogP ≤ 54.57
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

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-[(2R)-3,6-dimethyl-1-phenylmethoxyhepta-3,4-dien-2-yl]-4-methylbenzenesulfonamide
CID 101360454
[2-(3-chlorophenyl)-2-[(4-methylphenyl)sulfonylamino]ethyl] 4-nitrobenzoate
CID 139224229
2-[(4-methylphenyl)sulfonylamino]-N-[(E)-(3-nitrophenyl)methylideneamino]-3-phenylpropanamide
CID 171981612
(4-methylphenyl)methyl 3,5-dinitrobenzoate
CID 101152579
N-[(2S)-1-[(3R)-3-(2-chlorophenyl)-2-(3,5-dinitrobenzoyl)diaziridin-1-yl]-1-oxo-3-phenylpropan-2-yl]-4-methylbenzenesulfonamide
CID 99650907
(2R)-4-methyl-2-[(4-methylphenyl)sulfonylamino]-N-(3-nitrophenyl)pentanamide
CID 9411090
methyl (2S,3S)-2-(benzhydrylideneamino)-3-[(4-methylphenyl)sulfonylamino]-3-(3-nitrophenyl)propanoate
CID 66554006
3-hydroxy-2-[(4-nitrophenyl)sulfonylamino]propanoic acid
CID 16782521
3-methoxy-2-[(4-methylphenyl)sulfonylamino]propanoic acid
CID 81078841
3-methylbut-2-enyl 2-[(4-methylphenyl)sulfonylamino]-3-phenylpropanoate
CID 10715259
2-[(4-methylphenyl)sulfonylamino]-3-phenylpropanamide
CID 3690831
3-amino-5-phenylbenzaldehyde;ethyl 3-nitro-5-phenylbenzoate
CID 161093279

Frequently Asked Questions

What is the IUPAC name of [(2S)-3-methyl-2-[(4-methylphenyl)sulfonylamino]-5-phenylpenta-3,4-dienyl] 3,5-dinitrobenzoate?
The IUPAC name of [(2S)-3-methyl-2-[(4-methylphenyl)sulfonylamino]-5-phenylpenta-3,4-dienyl] 3,5-dinitrobenzoate (CID 102434652) is [(2S)-3-methyl-2-[(4-methylphenyl)sulfonylamino]-5-phenylpenta-3,4-dienyl] 3,5-dinitrobenzoate.
What is the SMILES notation for [(2S)-3-methyl-2-[(4-methylphenyl)sulfonylamino]-5-phenylpenta-3,4-dienyl] 3,5-dinitrobenzoate?
The canonical SMILES for [(2S)-3-methyl-2-[(4-methylphenyl)sulfonylamino]-5-phenylpenta-3,4-dienyl] 3,5-dinitrobenzoate is CC(=C=Cc1ccccc1)[C@@H](COC(=O)c1cc([N+](=O)[O-])cc([N+](=O)[O-])c1)NS(=O)(=O)c1ccc(C)cc1.
What is the InChIKey of [(2S)-3-methyl-2-[(4-methylphenyl)sulfonylamino]-5-phenylpenta-3,4-dienyl] 3,5-dinitrobenzoate?
The InChIKey is GQDXBROQFROAOV-HYUNLGGNSA-N. The full InChI is InChI=1S/C26H23N3O8S/c1-18-8-12-24(13-9-18)38(35,36)27-25(19(2)10-11-20-6-4-3-5-7-20)17-37-26(30)21-14-22(28(31)32)16-23(15-21)29(33)34/h3-9,11-16,25,27H,17H2,1-2H3/t10?,25-/m1/s1.
What are the key properties of [(2S)-3-methyl-2-[(4-methylphenyl)sulfonylamino]-5-phenylpenta-3,4-dienyl] 3,5-dinitrobenzoate?
[(2S)-3-methyl-2-[(4-methylphenyl)sulfonylamino]-5-phenylpenta-3,4-dienyl] 3,5-dinitrobenzoate has a molecular weight of 537.55 g/mol, XLogP of 4.57, 10 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for [(2S)-3-methyl-2-[(4-methylphenyl)sulfonylamino]-5-phenylpenta-3,4-dienyl] 3,5-dinitrobenzoate is sourced from PubChem (CID 102434652), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).