2-methoxycarbonyl-1-(4-methyl-N-sulfinatoanilino)-4-[4-nitro-3-(trifluoromethyl)phenoxy]benzene

C22H16F3N2O7S- — CID 68672151

IUPAC2-methoxycarbonyl-1-(4-methyl-N-sulfinatoanilino)-4-[4-nitro-3-(trifluoromethyl)phenoxy]benzene
SMILESCOC(=O)c1cc(Oc2ccc([N+](=O)[O-])c(C(F)(F)F)c2)ccc1N(c1ccc(C)cc1)S(=O)[O-]
InChIInChI=1S/C22H17F3N2O7S/c1-13-3-5-14(6-4-13)26(35(31)32)19-9-7-15(11-17(19)21(28)33-2)34-16-8-10-20(27(29)30)18(12-16)22(23,24)25/h3-12H,1-2H3,(H,31,32)/p-1
InChIKeyCIMUVOOWQHCOHY-UHFFFAOYSA-M
MW509.44 g/mol
LogP5.43
Rot. Bonds7

About 2-methoxycarbonyl-1-(4-methyl-N-sulfinatoanilino)-4-[4-nitro-3-(trifluoromethyl)phenoxy]benzene

2-methoxycarbonyl-1-(4-methyl-N-sulfinatoanilino)-4-[4-nitro-3-(trifluoromethyl)phenoxy]benzene (PubChem CID 68672151) has the molecular formula C22H16F3N2O7S- and a molecular weight of 509.44 g/mol. Its IUPAC name is 2-methoxycarbonyl-1-(4-methyl-N-sulfinatoanilino)-4-[4-nitro-3-(trifluoromethyl)phenoxy]benzene.

Molecular Properties

Compound Name2-methoxycarbonyl-1-(4-methyl-N-sulfinatoanilino)-4-[4-nitro-3-(trifluoromethyl)phenoxy]benzene
PubChem CID68672151
Molecular FormulaC22H16F3N2O7S-
Molecular Weight509.44 g/mol
Exact Mass509.06
IUPAC Name2-methoxycarbonyl-1-(4-methyl-N-sulfinatoanilino)-4-[4-nitro-3-(trifluoromethyl)phenoxy]benzene
SMILESCOC(=O)c1cc(Oc2ccc([N+](=O)[O-])c(C(F)(F)F)c2)ccc1N(c1ccc(C)cc1)S(=O)[O-]
InChIInChI=1S/C22H17F3N2O7S/c1-13-3-5-14(6-4-13)26(35(31)32)19-9-7-15(11-17(19)21(28)33-2)34-16-8-10-20(27(29)30)18(12-16)22(23,24)25/h3-12H,1-2H3,(H,31,32)/p-1
InChIKeyCIMUVOOWQHCOHY-UHFFFAOYSA-M
XLogP5.43
TPSA122.04 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms35
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500509.44
LogP ≤ 55.43
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

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'}

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Related Compounds

4-(3-ethoxy-4-nitrophenoxy)-2-methoxycarbonyl-1-(4-methyl-N-sulfinatoanilino)benzene
CID 68671539
4-(3-chloro-4-nitrophenoxy)-2-methoxycarbonyl-1-(4-methyl-N-sulfinoanilino)benzene
CID 68671944
4-[3-(ethylamino)-4-(4-methyl-N-sulfinatoanilino)phenoxy]-2-methoxycarbonyl-1-(4-methyl-N-sulfinatoanilino)benzene
CID 68672082
2-methoxycarbonyl-1-(4-methyl-N-sulfinoanilino)-4-(4-nitro-3-propoxyphenoxy)benzene
CID 68672702
1-amino-4-[3-methoxycarbonyl-4-(4-methyl-N-sulfinatoanilino)phenoxy]-2-phenylbenzene
CID 68671377
4-[3-methoxycarbonyl-4-(4-methyl-N-sulfinoanilino)phenoxy]-2-methyl-1-(4-methyl-N-sulfinoanilino)benzene
CID 68671904
2-carboxy-4-[3-chloro-4-(4-methyl-N-sulfinatoanilino)phenoxy]-1-(4-methyl-N-sulfinatoanilino)benzene
CID 68671554
1-amino-2-benzyl-4-[3-methoxycarbonyl-4-(4-methyl-N-sulfinatoanilino)phenoxy]benzene
CID 68671363
methyl 2-nitro-5-[2-(trifluoromethyl)-4-(trifluoromethylsulfonyl)phenoxy]benzoate
CID 20519122
1-amino-2-(ethylamino)-4-[3-methoxycarbonyl-4-(4-methyl-N-sulfinoanilino)phenoxy]benzene
CID 68671220
2-methoxycarbonyl-1-(4-methyl-N-sulfinoanilino)-4-[4-(4-methyl-N-sulfinoanilino)-3-propoxyphenoxy]benzene
CID 68671429
2-benzyl-4-[3-carboxy-4-(4-methyl-N-sulfinatoanilino)phenoxy]-1-(4-methyl-N-sulfinatoanilino)benzene
CID 68672223

Frequently Asked Questions

What is the IUPAC name of 2-methoxycarbonyl-1-(4-methyl-N-sulfinatoanilino)-4-[4-nitro-3-(trifluoromethyl)phenoxy]benzene?
The IUPAC name of 2-methoxycarbonyl-1-(4-methyl-N-sulfinatoanilino)-4-[4-nitro-3-(trifluoromethyl)phenoxy]benzene (CID 68672151) is 2-methoxycarbonyl-1-(4-methyl-N-sulfinatoanilino)-4-[4-nitro-3-(trifluoromethyl)phenoxy]benzene.
What is the SMILES notation for 2-methoxycarbonyl-1-(4-methyl-N-sulfinatoanilino)-4-[4-nitro-3-(trifluoromethyl)phenoxy]benzene?
The canonical SMILES for 2-methoxycarbonyl-1-(4-methyl-N-sulfinatoanilino)-4-[4-nitro-3-(trifluoromethyl)phenoxy]benzene is COC(=O)c1cc(Oc2ccc([N+](=O)[O-])c(C(F)(F)F)c2)ccc1N(c1ccc(C)cc1)S(=O)[O-].
What is the InChIKey of 2-methoxycarbonyl-1-(4-methyl-N-sulfinatoanilino)-4-[4-nitro-3-(trifluoromethyl)phenoxy]benzene?
The InChIKey is CIMUVOOWQHCOHY-UHFFFAOYSA-M. The full InChI is InChI=1S/C22H17F3N2O7S/c1-13-3-5-14(6-4-13)26(35(31)32)19-9-7-15(11-17(19)21(28)33-2)34-16-8-10-20(27(29)30)18(12-16)22(23,24)25/h3-12H,1-2H3,(H,31,32)/p-1.
What are the key properties of 2-methoxycarbonyl-1-(4-methyl-N-sulfinatoanilino)-4-[4-nitro-3-(trifluoromethyl)phenoxy]benzene?
2-methoxycarbonyl-1-(4-methyl-N-sulfinatoanilino)-4-[4-nitro-3-(trifluoromethyl)phenoxy]benzene has a molecular weight of 509.44 g/mol, XLogP of 5.43, 7 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-methoxycarbonyl-1-(4-methyl-N-sulfinatoanilino)-4-[4-nitro-3-(trifluoromethyl)phenoxy]benzene is sourced from PubChem (CID 68672151), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).