1,2-dimethoxy-3-[(4-nitrophenyl)sulfonylmethyl]-4-[(Z)-2-(3,4,5-trimethoxyphenyl)ethenyl]benzene

C26H27NO9S — CID 158056126

IUPAC1,2-dimethoxy-3-[(4-nitrophenyl)sulfonylmethyl]-4-[(Z)-2-(3,4,5-trimethoxyphenyl)ethenyl]benzene
SMILESCOc1cc(/C=C\c2ccc(OC)c(OC)c2CS(=O)(=O)c2ccc([N+](=O)[O-])cc2)cc(OC)c1OC
InChIInChI=1S/C26H27NO9S/c1-32-22-13-8-18(7-6-17-14-23(33-2)26(36-5)24(15-17)34-3)21(25(22)35-4)16-37(30,31)20-11-9-19(10-12-20)27(28)29/h6-15H,16H2,1-5H3/b7-6-
InChIKeyCVXGKRIWWMLIFM-SREVYHEPSA-N
MW529.57 g/mol
LogP4.78
Rot. Bonds11

About 1,2-dimethoxy-3-[(4-nitrophenyl)sulfonylmethyl]-4-[(Z)-2-(3,4,5-trimethoxyphenyl)ethenyl]benzene

1,2-dimethoxy-3-[(4-nitrophenyl)sulfonylmethyl]-4-[(Z)-2-(3,4,5-trimethoxyphenyl)ethenyl]benzene (PubChem CID 158056126) has the molecular formula C26H27NO9S and a molecular weight of 529.57 g/mol. Its IUPAC name is 1,2-dimethoxy-3-[(4-nitrophenyl)sulfonylmethyl]-4-[(Z)-2-(3,4,5-trimethoxyphenyl)ethenyl]benzene.

Molecular Properties

Compound Name1,2-dimethoxy-3-[(4-nitrophenyl)sulfonylmethyl]-4-[(Z)-2-(3,4,5-trimethoxyphenyl)ethenyl]benzene
PubChem CID158056126
Molecular FormulaC26H27NO9S
Molecular Weight529.57 g/mol
Exact Mass529.14
IUPAC Name1,2-dimethoxy-3-[(4-nitrophenyl)sulfonylmethyl]-4-[(Z)-2-(3,4,5-trimethoxyphenyl)ethenyl]benzene
SMILESCOc1cc(/C=C\c2ccc(OC)c(OC)c2CS(=O)(=O)c2ccc([N+](=O)[O-])cc2)cc(OC)c1OC
InChIInChI=1S/C26H27NO9S/c1-32-22-13-8-18(7-6-17-14-23(33-2)26(36-5)24(15-17)34-3)21(25(22)35-4)16-37(30,31)20-11-9-19(10-12-20)27(28)29/h6-15H,16H2,1-5H3/b7-6-
InChIKeyCVXGKRIWWMLIFM-SREVYHEPSA-N
XLogP4.78
TPSA123.43 Ų
H-Bond Donors
H-Bond Acceptors9
Rotatable Bonds11
Heavy Atoms37
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500529.57
LogP ≤ 54.78
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

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

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Related Compounds

1,2,3-trimethoxy-5-[(Z)-2-[2-[(4-nitrophenyl)sulfonylmethyl]phenyl]ethenyl]benzene
CID 158675988
1,2,3-trimethoxy-5-[(Z)-2-(4-nitrophenyl)ethenyl]benzene
CID 14256048
6-methoxy-3-[(Z)-2-(3,4,5-trimethoxyphenyl)ethenyl]-2-[(3,4,5-trimethoxyphenyl)sulfonylmethyl]phenol
CID 159050688
3-[(3-chloro-4-methoxyphenyl)sulfonylmethyl]-2-methoxy-4-[(Z)-2-(3,4,5-trimethoxyphenyl)ethenyl]phenol
CID 159347898
1-methoxy-2,3-dinitro-4-[(Z)-2-(3,4,5-trimethoxyphenyl)ethenyl]benzene
CID 24854190
2-[(3-chlorophenyl)sulfonylmethyl]-6-methoxy-3-[(Z)-2-(3,4,5-trimethoxyphenyl)ethenyl]phenol
CID 162018872
1,2,3-trimethoxy-4-[(E)-2-(4-nitrophenyl)sulfonylethenyl]benzene
CID 9036121
4-[[2-[(Z)-2-(3,4,5-trimethoxyphenyl)ethenyl]phenyl]methylsulfonyl]aniline
CID 162078157
5-[(Z)-2-[2-[(4-chlorophenyl)sulfonylmethyl]phenyl]ethenyl]-1,2,3-trimethoxybenzene
CID 158675985
4-[(4-chlorophenyl)sulfonylmethyl]-2-methoxy-5-[(Z)-2-(3,4,5-trimethoxyphenyl)ethenyl]phenol
CID 159528223
(E)-1-[2,3-dimethoxy-6-[(Z)-2-(3,4,5-trimethoxyphenyl)ethenyl]phenyl]pent-3-en-2-one
CID 161061474
3-[(3-tert-butylphenyl)sulfonylmethyl]-2-fluoro-1-methoxy-4-[(Z)-2-(3,4,5-trimethoxyphenyl)ethenyl]benzene;2-fluoro-3-[(3-fluoro-4-methoxyphenyl)sulfonylmethyl]-1-methoxy-4-[(Z)-2-(3,4,5-trimethoxyphenyl)ethenyl]benzene;2-fluoro-1-methoxy-3-[(4-methoxy-3-nitrophenyl)sulfonylmethyl]-4-[(Z)-2-(3,4,5-trimethoxyphenyl)ethenyl]benzene;5-[[2-fluoro-3-methoxy-6-[(Z)-2-(3,4,5-trimethoxyphenyl)ethenyl]phenyl]methylsulfonyl]-2-methoxyphenol;2-fluoro-1-methoxy-4-[(Z)-2-(3,4,5-trimethoxyphenyl)ethenyl]-3-[(3,4,5-trimethoxyphenyl)sulfonylmethyl]benzene
CID 158115262

Frequently Asked Questions

What is the IUPAC name of 1,2-dimethoxy-3-[(4-nitrophenyl)sulfonylmethyl]-4-[(Z)-2-(3,4,5-trimethoxyphenyl)ethenyl]benzene?
The IUPAC name of 1,2-dimethoxy-3-[(4-nitrophenyl)sulfonylmethyl]-4-[(Z)-2-(3,4,5-trimethoxyphenyl)ethenyl]benzene (CID 158056126) is 1,2-dimethoxy-3-[(4-nitrophenyl)sulfonylmethyl]-4-[(Z)-2-(3,4,5-trimethoxyphenyl)ethenyl]benzene.
What is the SMILES notation for 1,2-dimethoxy-3-[(4-nitrophenyl)sulfonylmethyl]-4-[(Z)-2-(3,4,5-trimethoxyphenyl)ethenyl]benzene?
The canonical SMILES for 1,2-dimethoxy-3-[(4-nitrophenyl)sulfonylmethyl]-4-[(Z)-2-(3,4,5-trimethoxyphenyl)ethenyl]benzene is COc1cc(/C=C\c2ccc(OC)c(OC)c2CS(=O)(=O)c2ccc([N+](=O)[O-])cc2)cc(OC)c1OC.
What is the InChIKey of 1,2-dimethoxy-3-[(4-nitrophenyl)sulfonylmethyl]-4-[(Z)-2-(3,4,5-trimethoxyphenyl)ethenyl]benzene?
The InChIKey is CVXGKRIWWMLIFM-SREVYHEPSA-N. The full InChI is InChI=1S/C26H27NO9S/c1-32-22-13-8-18(7-6-17-14-23(33-2)26(36-5)24(15-17)34-3)21(25(22)35-4)16-37(30,31)20-11-9-19(10-12-20)27(28)29/h6-15H,16H2,1-5H3/b7-6-.
What are the key properties of 1,2-dimethoxy-3-[(4-nitrophenyl)sulfonylmethyl]-4-[(Z)-2-(3,4,5-trimethoxyphenyl)ethenyl]benzene?
1,2-dimethoxy-3-[(4-nitrophenyl)sulfonylmethyl]-4-[(Z)-2-(3,4,5-trimethoxyphenyl)ethenyl]benzene has a molecular weight of 529.57 g/mol, XLogP of 4.78, 11 rotatable bonds, 0 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 1,2-dimethoxy-3-[(4-nitrophenyl)sulfonylmethyl]-4-[(Z)-2-(3,4,5-trimethoxyphenyl)ethenyl]benzene is sourced from PubChem (CID 158056126), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).