methyl (1Z,2S,3R)-3-(4-methoxyphenyl)-N-(4-methylphenyl)sulfonyl-4-nitro-2-phenylbutanimidate

C25H26N2O6S — CID 46222533

IUPACmethyl (1Z,2S,3R)-3-(4-methoxyphenyl)-N-(4-methylphenyl)sulfonyl-4-nitro-2-phenylbutanimidate
SMILESCO/C(=N\S(=O)(=O)c1ccc(C)cc1)[C@H](c1ccccc1)[C@@H](C[N+](=O)[O-])c1ccc(OC)cc1
InChIInChI=1S/C25H26N2O6S/c1-18-9-15-22(16-10-18)34(30,31)26-25(33-3)24(20-7-5-4-6-8-20)23(17-27(28)29)19-11-13-21(32-2)14-12-19/h4-16,23-24H,17H2,1-3H3/b26-25-/t23-,24+/m0/s1
InChIKeyPAGRDMGDHNDKOH-SSKHZTOISA-N
MW482.56 g/mol
LogP4.58
Rot. Bonds9

About methyl (1Z,2S,3R)-3-(4-methoxyphenyl)-N-(4-methylphenyl)sulfonyl-4-nitro-2-phenylbutanimidate

methyl (1Z,2S,3R)-3-(4-methoxyphenyl)-N-(4-methylphenyl)sulfonyl-4-nitro-2-phenylbutanimidate (PubChem CID 46222533) has the molecular formula C25H26N2O6S and a molecular weight of 482.56 g/mol. Its IUPAC name is methyl (1Z,2S,3R)-3-(4-methoxyphenyl)-N-(4-methylphenyl)sulfonyl-4-nitro-2-phenylbutanimidate.

Molecular Properties

Compound Namemethyl (1Z,2S,3R)-3-(4-methoxyphenyl)-N-(4-methylphenyl)sulfonyl-4-nitro-2-phenylbutanimidate
PubChem CID46222533
Molecular FormulaC25H26N2O6S
Molecular Weight482.56 g/mol
Exact Mass482.15
IUPAC Namemethyl (1Z,2S,3R)-3-(4-methoxyphenyl)-N-(4-methylphenyl)sulfonyl-4-nitro-2-phenylbutanimidate
SMILESCO/C(=N\S(=O)(=O)c1ccc(C)cc1)[C@H](c1ccccc1)[C@@H](C[N+](=O)[O-])c1ccc(OC)cc1
InChIInChI=1S/C25H26N2O6S/c1-18-9-15-22(16-10-18)34(30,31)26-25(33-3)24(20-7-5-4-6-8-20)23(17-27(28)29)19-11-13-21(32-2)14-12-19/h4-16,23-24H,17H2,1-3H3/b26-25-/t23-,24+/m0/s1
InChIKeyPAGRDMGDHNDKOH-SSKHZTOISA-N
XLogP4.58
TPSA108.10 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds9
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500482.56
LogP ≤ 54.58
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'imine_2', 'substructure': 'N/A'}, {'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Related Compounds

(2R,3S)-2-(4-methoxyphenyl)-N-methyl-4-nitro-3-phenylbutanamide
CID 102496979
methyl (3R,4S)-4-(4-methoxyphenyl)-5-nitro-3-phenylpentanoate
CID 102173330
1-[1,1-bis(benzenesulfonyl)-3-nitropropan-2-yl]-4-methoxybenzene
CID 139257025
1-methoxy-4-(2-nitro-1-phenylethyl)sulfonylbenzene
CID 15312289
(2R,3R)-3-(4-methoxyphenyl)-2-methyl-4-nitrobutanal
CID 102161157
(2R,3R)-2-[(1S)-1-(4-methoxyphenyl)-2-nitroethyl]-1,3-diphenylpentan-1-one
CID 54769690
3-[(1S)-1-(4-methoxyphenyl)-2-nitroethyl]pentane-2,4-dione
CID 71812882
N-[(1S,2S)-3-(4-methoxyphenyl)-3-oxo-1,2-diphenylpropyl]-4-methylbenzenesulfonamide
CID 135056806
diethyl 2-[(1S)-1-(4-methoxyphenyl)-2-nitroethyl]butanedioate
CID 102314376
(2S,3R)-4-nitro-2,3-diphenyl-1-trimethylsilylbutan-1-one
CID 71546472
2-[(1R)-1-(4-methoxyphenyl)-2-nitroethyl]propanedinitrile
CID 121000504
(1E,6E)-4-[(1S)-1-(4-methoxyphenyl)-2-nitroethyl]-1,7-diphenylhepta-1,6-diene-3,5-dione
CID 53348923

Frequently Asked Questions

What is the IUPAC name of methyl (1Z,2S,3R)-3-(4-methoxyphenyl)-N-(4-methylphenyl)sulfonyl-4-nitro-2-phenylbutanimidate?
The IUPAC name of methyl (1Z,2S,3R)-3-(4-methoxyphenyl)-N-(4-methylphenyl)sulfonyl-4-nitro-2-phenylbutanimidate (CID 46222533) is methyl (1Z,2S,3R)-3-(4-methoxyphenyl)-N-(4-methylphenyl)sulfonyl-4-nitro-2-phenylbutanimidate.
What is the SMILES notation for methyl (1Z,2S,3R)-3-(4-methoxyphenyl)-N-(4-methylphenyl)sulfonyl-4-nitro-2-phenylbutanimidate?
The canonical SMILES for methyl (1Z,2S,3R)-3-(4-methoxyphenyl)-N-(4-methylphenyl)sulfonyl-4-nitro-2-phenylbutanimidate is CO/C(=N\S(=O)(=O)c1ccc(C)cc1)[C@H](c1ccccc1)[C@@H](C[N+](=O)[O-])c1ccc(OC)cc1.
What is the InChIKey of methyl (1Z,2S,3R)-3-(4-methoxyphenyl)-N-(4-methylphenyl)sulfonyl-4-nitro-2-phenylbutanimidate?
The InChIKey is PAGRDMGDHNDKOH-SSKHZTOISA-N. The full InChI is InChI=1S/C25H26N2O6S/c1-18-9-15-22(16-10-18)34(30,31)26-25(33-3)24(20-7-5-4-6-8-20)23(17-27(28)29)19-11-13-21(32-2)14-12-19/h4-16,23-24H,17H2,1-3H3/b26-25-/t23-,24+/m0/s1.
What are the key properties of methyl (1Z,2S,3R)-3-(4-methoxyphenyl)-N-(4-methylphenyl)sulfonyl-4-nitro-2-phenylbutanimidate?
methyl (1Z,2S,3R)-3-(4-methoxyphenyl)-N-(4-methylphenyl)sulfonyl-4-nitro-2-phenylbutanimidate has a molecular weight of 482.56 g/mol, XLogP of 4.58, 9 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for methyl (1Z,2S,3R)-3-(4-methoxyphenyl)-N-(4-methylphenyl)sulfonyl-4-nitro-2-phenylbutanimidate is sourced from PubChem (CID 46222533), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).