4-(3-ethoxy-4-nitrophenoxy)-2-methoxycarbonyl-1-(4-methyl-N-sulfinatoanilino)benzene

C23H21N2O8S- — CID 68671539

IUPAC4-(3-ethoxy-4-nitrophenoxy)-2-methoxycarbonyl-1-(4-methyl-N-sulfinatoanilino)benzene
SMILESCCOc1cc(Oc2ccc(N(c3ccc(C)cc3)S(=O)[O-])c(C(=O)OC)c2)ccc1[N+](=O)[O-]
InChIInChI=1S/C23H22N2O8S/c1-4-32-22-14-18(10-12-21(22)25(27)28)33-17-9-11-20(19(13-17)23(26)31-3)24(34(29)30)16-7-5-15(2)6-8-16/h5-14H,4H2,1-3H3,(H,29,30)/p-1
InChIKeyTUMJSHZZBATLKM-UHFFFAOYSA-M
MW485.49 g/mol
LogP4.81
Rot. Bonds9

About 4-(3-ethoxy-4-nitrophenoxy)-2-methoxycarbonyl-1-(4-methyl-N-sulfinatoanilino)benzene

4-(3-ethoxy-4-nitrophenoxy)-2-methoxycarbonyl-1-(4-methyl-N-sulfinatoanilino)benzene (PubChem CID 68671539) has the molecular formula C23H21N2O8S- and a molecular weight of 485.49 g/mol. Its IUPAC name is 4-(3-ethoxy-4-nitrophenoxy)-2-methoxycarbonyl-1-(4-methyl-N-sulfinatoanilino)benzene.

Molecular Properties

Compound Name4-(3-ethoxy-4-nitrophenoxy)-2-methoxycarbonyl-1-(4-methyl-N-sulfinatoanilino)benzene
PubChem CID68671539
Molecular FormulaC23H21N2O8S-
Molecular Weight485.49 g/mol
Exact Mass485.10
IUPAC Name4-(3-ethoxy-4-nitrophenoxy)-2-methoxycarbonyl-1-(4-methyl-N-sulfinatoanilino)benzene
SMILESCCOc1cc(Oc2ccc(N(c3ccc(C)cc3)S(=O)[O-])c(C(=O)OC)c2)ccc1[N+](=O)[O-]
InChIInChI=1S/C23H22N2O8S/c1-4-32-22-14-18(10-12-21(22)25(27)28)33-17-9-11-20(19(13-17)23(26)31-3)24(34(29)30)16-7-5-15(2)6-8-16/h5-14H,4H2,1-3H3,(H,29,30)/p-1
InChIKeyTUMJSHZZBATLKM-UHFFFAOYSA-M
XLogP4.81
TPSA131.27 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds9
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500485.49
LogP ≤ 54.81
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'}, {'alert_name': 'sulfinic_acid', 'substructure': 'N/A'}

Analyze 4-(3-ethoxy-4-nitrophenoxy)-2-methoxycarbonyl-1-(4-methyl-N-sulfinatoanilino)benzene with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

2-methoxycarbonyl-1-(4-methyl-N-sulfinoanilino)-4-(4-nitro-3-propoxyphenoxy)benzene
CID 68672702
2-methoxycarbonyl-1-(4-methyl-N-sulfinatoanilino)-4-[4-nitro-3-(trifluoromethyl)phenoxy]benzene
CID 68672151
4-(3-chloro-4-nitrophenoxy)-2-methoxycarbonyl-1-(4-methyl-N-sulfinoanilino)benzene
CID 68671944
2-methoxycarbonyl-1-(4-methyl-N-sulfinoanilino)-4-[4-(4-methyl-N-sulfinoanilino)-3-propoxyphenoxy]benzene
CID 68671429
1-amino-4-[3-methoxycarbonyl-4-(4-methyl-N-sulfinatoanilino)phenoxy]-2-phenylbenzene
CID 68671377
1-amino-2-benzyl-4-[3-methoxycarbonyl-4-(4-methyl-N-sulfinatoanilino)phenoxy]benzene
CID 68671363
5-[3-ethoxy-4-(4-methyl-N-sulfinoanilino)phenoxy]-2-(4-methyl-N-sulfinoanilino)benzoic acid
CID 68672161
2-carboxy-4-[3-chloro-4-(4-methyl-N-sulfinatoanilino)phenoxy]-1-(4-methyl-N-sulfinatoanilino)benzene
CID 68671554
4-(3-ethoxy-4-nitrophenoxy)benzamide
CID 133425253
2-benzyl-4-[3-carboxy-4-(4-methyl-N-sulfinatoanilino)phenoxy]-1-(4-methyl-N-sulfinatoanilino)benzene
CID 68672223
4-[3-(benzylamino)-4-(4-methyl-N-sulfinatoanilino)phenoxy]-2-carboxy-1-(4-methyl-N-sulfinatoanilino)benzene
CID 68672439
2-(4-methyl-N-sulfinoanilino)-5-[4-(4-methyl-N-sulfinoanilino)-3-propoxyphenoxy]benzoic acid
CID 68671592

Frequently Asked Questions

What is the IUPAC name of 4-(3-ethoxy-4-nitrophenoxy)-2-methoxycarbonyl-1-(4-methyl-N-sulfinatoanilino)benzene?
The IUPAC name of 4-(3-ethoxy-4-nitrophenoxy)-2-methoxycarbonyl-1-(4-methyl-N-sulfinatoanilino)benzene (CID 68671539) is 4-(3-ethoxy-4-nitrophenoxy)-2-methoxycarbonyl-1-(4-methyl-N-sulfinatoanilino)benzene.
What is the SMILES notation for 4-(3-ethoxy-4-nitrophenoxy)-2-methoxycarbonyl-1-(4-methyl-N-sulfinatoanilino)benzene?
The canonical SMILES for 4-(3-ethoxy-4-nitrophenoxy)-2-methoxycarbonyl-1-(4-methyl-N-sulfinatoanilino)benzene is CCOc1cc(Oc2ccc(N(c3ccc(C)cc3)S(=O)[O-])c(C(=O)OC)c2)ccc1[N+](=O)[O-].
What is the InChIKey of 4-(3-ethoxy-4-nitrophenoxy)-2-methoxycarbonyl-1-(4-methyl-N-sulfinatoanilino)benzene?
The InChIKey is TUMJSHZZBATLKM-UHFFFAOYSA-M. The full InChI is InChI=1S/C23H22N2O8S/c1-4-32-22-14-18(10-12-21(22)25(27)28)33-17-9-11-20(19(13-17)23(26)31-3)24(34(29)30)16-7-5-15(2)6-8-16/h5-14H,4H2,1-3H3,(H,29,30)/p-1.
What are the key properties of 4-(3-ethoxy-4-nitrophenoxy)-2-methoxycarbonyl-1-(4-methyl-N-sulfinatoanilino)benzene?
4-(3-ethoxy-4-nitrophenoxy)-2-methoxycarbonyl-1-(4-methyl-N-sulfinatoanilino)benzene has a molecular weight of 485.49 g/mol, XLogP of 4.81, 9 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(3-ethoxy-4-nitrophenoxy)-2-methoxycarbonyl-1-(4-methyl-N-sulfinatoanilino)benzene is sourced from PubChem (CID 68671539), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).