N-[(4-methoxyphenyl)-methylidene-oxo-λ6-sulfanyl]-4-(4-nitrophenoxy)aniline

C20H18N2O5S — CID 58834893

IUPACN-[(4-methoxyphenyl)-methylidene-oxo-λ6-sulfanyl]-4-(4-nitrophenoxy)aniline
SMILESC=S(=O)(Nc1ccc(Oc2ccc([N+](=O)[O-])cc2)cc1)c1ccc(OC)cc1
InChIInChI=1S/C20H18N2O5S/c1-26-17-11-13-20(14-12-17)28(2,25)21-15-3-7-18(8-4-15)27-19-9-5-16(6-10-19)22(23)24/h3-14H,2H2,1H3,(H,21,25)
InChIKeyYXMNIMVVILCQJX-UHFFFAOYSA-N
MW398.44 g/mol
LogP4.50
Rot. Bonds7

About N-[(4-methoxyphenyl)-methylidene-oxo-λ6-sulfanyl]-4-(4-nitrophenoxy)aniline

N-[(4-methoxyphenyl)-methylidene-oxo-λ6-sulfanyl]-4-(4-nitrophenoxy)aniline (PubChem CID 58834893) has the molecular formula C20H18N2O5S and a molecular weight of 398.44 g/mol. Its IUPAC name is N-[(4-methoxyphenyl)-methylidene-oxo-λ6-sulfanyl]-4-(4-nitrophenoxy)aniline.

Molecular Properties

Compound NameN-[(4-methoxyphenyl)-methylidene-oxo-λ6-sulfanyl]-4-(4-nitrophenoxy)aniline
PubChem CID58834893
Molecular FormulaC20H18N2O5S
Molecular Weight398.44 g/mol
Exact Mass398.09
IUPAC NameN-[(4-methoxyphenyl)-methylidene-oxo-λ6-sulfanyl]-4-(4-nitrophenoxy)aniline
SMILESC=S(=O)(Nc1ccc(Oc2ccc([N+](=O)[O-])cc2)cc1)c1ccc(OC)cc1
InChIInChI=1S/C20H18N2O5S/c1-26-17-11-13-20(14-12-17)28(2,25)21-15-3-7-18(8-4-15)27-19-9-5-16(6-10-19)22(23)24/h3-14H,2H2,1H3,(H,21,25)
InChIKeyYXMNIMVVILCQJX-UHFFFAOYSA-N
XLogP4.50
TPSA90.70 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500398.44
LogP ≤ 54.50
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

N-[methylidene-(4-nitrophenyl)-oxo-λ6-sulfanyl]methanamine
CID 91145865
1-(4-methoxyphenyl)-3-(4-nitrophenyl)thiourea
CID 13237599
N-[4-(4-nitrophenoxy)phenyl]acetamide
CID 139084350
1-[3-[(4-methoxyphenyl)sulfamoyl]phenyl]-3-(4-nitrophenyl)urea
CID 3500250
(E)-N-[4-[(4-methoxyphenyl)sulfamoyl]phenyl]-3-(4-nitrophenyl)prop-2-enamide
CID 17186907
1-(4-methoxyphenyl)-3-[2-[(4-nitrophenyl)sulfonylamino]phenyl]urea
CID 171358011
N-(4-methoxyphenyl)-4-nitrobenzamide
CID 532159
4-methoxy-N-[(1R)-1-(4-nitrophenyl)ethyl]aniline
CID 101388869
2-chloro-N-(4-methoxyphenyl)-5-nitrobenzenesulfonamide
CID 2871205
N-(4-nitrophenyl)ethanesulfonamide
CID 521811
3-fluoro-N-[4-(4-nitrophenoxy)phenyl]benzenesulfonamide
CID 3865441
N-(4-methoxyphenyl)-4-[(4-nitrophenyl)diazenyl]aniline
CID 163545972

Frequently Asked Questions

What is the IUPAC name of N-[(4-methoxyphenyl)-methylidene-oxo-λ6-sulfanyl]-4-(4-nitrophenoxy)aniline?
The IUPAC name of N-[(4-methoxyphenyl)-methylidene-oxo-λ6-sulfanyl]-4-(4-nitrophenoxy)aniline (CID 58834893) is N-[(4-methoxyphenyl)-methylidene-oxo-λ6-sulfanyl]-4-(4-nitrophenoxy)aniline.
What is the SMILES notation for N-[(4-methoxyphenyl)-methylidene-oxo-λ6-sulfanyl]-4-(4-nitrophenoxy)aniline?
The canonical SMILES for N-[(4-methoxyphenyl)-methylidene-oxo-λ6-sulfanyl]-4-(4-nitrophenoxy)aniline is C=S(=O)(Nc1ccc(Oc2ccc([N+](=O)[O-])cc2)cc1)c1ccc(OC)cc1.
What is the InChIKey of N-[(4-methoxyphenyl)-methylidene-oxo-λ6-sulfanyl]-4-(4-nitrophenoxy)aniline?
The InChIKey is YXMNIMVVILCQJX-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H18N2O5S/c1-26-17-11-13-20(14-12-17)28(2,25)21-15-3-7-18(8-4-15)27-19-9-5-16(6-10-19)22(23)24/h3-14H,2H2,1H3,(H,21,25).
What are the key properties of N-[(4-methoxyphenyl)-methylidene-oxo-λ6-sulfanyl]-4-(4-nitrophenoxy)aniline?
N-[(4-methoxyphenyl)-methylidene-oxo-λ6-sulfanyl]-4-(4-nitrophenoxy)aniline has a molecular weight of 398.44 g/mol, XLogP of 4.50, 7 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(4-methoxyphenyl)-methylidene-oxo-λ6-sulfanyl]-4-(4-nitrophenoxy)aniline is sourced from PubChem (CID 58834893), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).