N-[2-(3,4-dimethoxyphenyl)ethyl]-3,4-dimethoxy-N-[(Z)-2-[(R)-(2-nitrophenyl)sulfinyl]ethenyl]aniline

C26H28N2O7S — CID 134868865

IUPACN-[2-(3,4-dimethoxyphenyl)ethyl]-3,4-dimethoxy-N-[(Z)-2-[(R)-(2-nitrophenyl)sulfinyl]ethenyl]aniline
SMILESCOc1ccc(CCN(/C=C\[S@@](=O)c2ccccc2[N+](=O)[O-])c2ccc(OC)c(OC)c2)cc1OC
InChIInChI=1S/C26H28N2O7S/c1-32-22-11-9-19(17-24(22)34-3)13-14-27(20-10-12-23(33-2)25(18-20)35-4)15-16-36(31)26-8-6-5-7-21(26)28(29)30/h5-12,15-18H,13-14H2,1-4H3/b16-15-/t36-/m1/s1
InChIKeyZHTGFCJUQPHMEY-DLVZKOJSSA-N
MW512.58 g/mol
LogP4.96
Rot. Bonds12

About N-[2-(3,4-dimethoxyphenyl)ethyl]-3,4-dimethoxy-N-[(Z)-2-[(R)-(2-nitrophenyl)sulfinyl]ethenyl]aniline

N-[2-(3,4-dimethoxyphenyl)ethyl]-3,4-dimethoxy-N-[(Z)-2-[(R)-(2-nitrophenyl)sulfinyl]ethenyl]aniline (PubChem CID 134868865) has the molecular formula C26H28N2O7S and a molecular weight of 512.58 g/mol. Its IUPAC name is N-[2-(3,4-dimethoxyphenyl)ethyl]-3,4-dimethoxy-N-[(Z)-2-[(R)-(2-nitrophenyl)sulfinyl]ethenyl]aniline.

Molecular Properties

Compound NameN-[2-(3,4-dimethoxyphenyl)ethyl]-3,4-dimethoxy-N-[(Z)-2-[(R)-(2-nitrophenyl)sulfinyl]ethenyl]aniline
PubChem CID134868865
Molecular FormulaC26H28N2O7S
Molecular Weight512.58 g/mol
Exact Mass512.16
IUPAC NameN-[2-(3,4-dimethoxyphenyl)ethyl]-3,4-dimethoxy-N-[(Z)-2-[(R)-(2-nitrophenyl)sulfinyl]ethenyl]aniline
SMILESCOc1ccc(CCN(/C=C\[S@@](=O)c2ccccc2[N+](=O)[O-])c2ccc(OC)c(OC)c2)cc1OC
InChIInChI=1S/C26H28N2O7S/c1-32-22-11-9-19(17-24(22)34-3)13-14-27(20-10-12-23(33-2)25(18-20)35-4)15-16-36(31)26-8-6-5-7-21(26)28(29)30/h5-12,15-18H,13-14H2,1-4H3/b16-15-/t36-/m1/s1
InChIKeyZHTGFCJUQPHMEY-DLVZKOJSSA-N
XLogP4.96
TPSA100.37 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds12
Heavy Atoms36
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500512.58
LogP ≤ 54.96
H-Bond Donors ≤ 50
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-[2-(3,4-dimethoxyphenyl)ethyl]-N-methyl-3-nitropyridin-1-ium-2-amine
CID 9311779
N-[3-(3,4-dimethoxyphenyl)propyl]-N-methyl-2-(2-nitrophenoxy)acetamide
CID 17417729
1,2-dimethoxy-4-[(1-nitro-2-phenylethenyl)sulfinylmethyl]benzene
CID 143622361
N-[2-(3,4-dimethoxyphenyl)ethyl]-4-methoxy-N-methyl-3-nitrobenzenesulfonamide
CID 26949005
2-(3,4-dimethoxyphenyl)-N-methyl-N-[(4-nitrophenyl)methyl]ethanamine
CID 2842584
4-[2-(3,4-dimethoxyphenyl)ethyl-methylamino]-3-nitrobenzamide
CID 4663817
3-(3,4-dimethoxyphenyl)-N-[2-(2-nitroanilino)ethyl]propanamide
CID 9278604
3-(3,4-dimethoxyphenyl)-1-[4-(2-nitrophenyl)piperazin-1-yl]propan-1-one
CID 26555992
3-[4-methoxy-3-[(2-nitrophenoxy)methyl]phenyl]-N,N-dimethylpropan-1-amine
CID 170866225
N-[(3,4-dimethoxyphenyl)methyl]-N-methyl-2-nitrobenzamide
CID 18111557
1,2-dimethoxy-4-(3-nitropropyl)benzene
CID 25270254
3-bromo-N-[2-(3,4-dimethoxyphenyl)ethyl]-5-nitropyridin-4-amine
CID 71908121

Frequently Asked Questions

What is the IUPAC name of N-[2-(3,4-dimethoxyphenyl)ethyl]-3,4-dimethoxy-N-[(Z)-2-[(R)-(2-nitrophenyl)sulfinyl]ethenyl]aniline?
The IUPAC name of N-[2-(3,4-dimethoxyphenyl)ethyl]-3,4-dimethoxy-N-[(Z)-2-[(R)-(2-nitrophenyl)sulfinyl]ethenyl]aniline (CID 134868865) is N-[2-(3,4-dimethoxyphenyl)ethyl]-3,4-dimethoxy-N-[(Z)-2-[(R)-(2-nitrophenyl)sulfinyl]ethenyl]aniline.
What is the SMILES notation for N-[2-(3,4-dimethoxyphenyl)ethyl]-3,4-dimethoxy-N-[(Z)-2-[(R)-(2-nitrophenyl)sulfinyl]ethenyl]aniline?
The canonical SMILES for N-[2-(3,4-dimethoxyphenyl)ethyl]-3,4-dimethoxy-N-[(Z)-2-[(R)-(2-nitrophenyl)sulfinyl]ethenyl]aniline is COc1ccc(CCN(/C=C\[S@@](=O)c2ccccc2[N+](=O)[O-])c2ccc(OC)c(OC)c2)cc1OC.
What is the InChIKey of N-[2-(3,4-dimethoxyphenyl)ethyl]-3,4-dimethoxy-N-[(Z)-2-[(R)-(2-nitrophenyl)sulfinyl]ethenyl]aniline?
The InChIKey is ZHTGFCJUQPHMEY-DLVZKOJSSA-N. The full InChI is InChI=1S/C26H28N2O7S/c1-32-22-11-9-19(17-24(22)34-3)13-14-27(20-10-12-23(33-2)25(18-20)35-4)15-16-36(31)26-8-6-5-7-21(26)28(29)30/h5-12,15-18H,13-14H2,1-4H3/b16-15-/t36-/m1/s1.
What are the key properties of N-[2-(3,4-dimethoxyphenyl)ethyl]-3,4-dimethoxy-N-[(Z)-2-[(R)-(2-nitrophenyl)sulfinyl]ethenyl]aniline?
N-[2-(3,4-dimethoxyphenyl)ethyl]-3,4-dimethoxy-N-[(Z)-2-[(R)-(2-nitrophenyl)sulfinyl]ethenyl]aniline has a molecular weight of 512.58 g/mol, XLogP of 4.96, 12 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for N-[2-(3,4-dimethoxyphenyl)ethyl]-3,4-dimethoxy-N-[(Z)-2-[(R)-(2-nitrophenyl)sulfinyl]ethenyl]aniline is sourced from PubChem (CID 134868865), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).