N-[(4-butan-2-yloxy-3-chloro-5-methoxyphenyl)methylideneamino]-2-(4-nitrophenyl)sulfanylacetamide

C20H22ClN3O5S — CID 4595952

IUPACN-[(4-butan-2-yloxy-3-chloro-5-methoxyphenyl)methylideneamino]-2-(4-nitrophenyl)sulfanylacetamide
SMILESCCC(C)Oc1c(Cl)cc(C=NNC(=O)CSc2ccc([N+](=O)[O-])cc2)cc1OC
InChIInChI=1S/C20H22ClN3O5S/c1-4-13(2)29-20-17(21)9-14(10-18(20)28-3)11-22-23-19(25)12-30-16-7-5-15(6-8-16)24(26)27/h5-11,13H,4,12H2,1-3H3,(H,23,25)
InChIKeyULIGNCRDKKZUAD-UHFFFAOYSA-N
MW451.93 g/mol
LogP4.68
Rot. Bonds10

About N-[(4-butan-2-yloxy-3-chloro-5-methoxyphenyl)methylideneamino]-2-(4-nitrophenyl)sulfanylacetamide

N-[(4-butan-2-yloxy-3-chloro-5-methoxyphenyl)methylideneamino]-2-(4-nitrophenyl)sulfanylacetamide (PubChem CID 4595952) has the molecular formula C20H22ClN3O5S and a molecular weight of 451.93 g/mol. Its IUPAC name is N-[(4-butan-2-yloxy-3-chloro-5-methoxyphenyl)methylideneamino]-2-(4-nitrophenyl)sulfanylacetamide.

Molecular Properties

Compound NameN-[(4-butan-2-yloxy-3-chloro-5-methoxyphenyl)methylideneamino]-2-(4-nitrophenyl)sulfanylacetamide
PubChem CID4595952
Molecular FormulaC20H22ClN3O5S
Molecular Weight451.93 g/mol
Exact Mass451.10
IUPAC NameN-[(4-butan-2-yloxy-3-chloro-5-methoxyphenyl)methylideneamino]-2-(4-nitrophenyl)sulfanylacetamide
SMILESCCC(C)Oc1c(Cl)cc(C=NNC(=O)CSc2ccc([N+](=O)[O-])cc2)cc1OC
InChIInChI=1S/C20H22ClN3O5S/c1-4-13(2)29-20-17(21)9-14(10-18(20)28-3)11-22-23-19(25)12-30-16-7-5-15(6-8-16)24(26)27/h5-11,13H,4,12H2,1-3H3,(H,23,25)
InChIKeyULIGNCRDKKZUAD-UHFFFAOYSA-N
XLogP4.68
TPSA103.06 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds10
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500451.93
LogP ≤ 54.68
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Related Compounds

N-[(Z)-[4-[(2S)-butan-2-yl]oxy-3-chloro-5-methoxyphenyl]methylideneamino]-2-chlorobenzamide
CID 126384401
N-[(Z)-[4-[(2R)-butan-2-yl]oxy-3-chloro-5-methoxyphenyl]methylideneamino]-4-chlorobenzamide
CID 126196928
N-[(4-butan-2-yloxy-3-chloro-5-methoxyphenyl)methylideneamino]-4-methoxybenzamide
CID 3597843
N-[(Z)-[3-chloro-4-[(2-chlorophenyl)methoxy]-5-methoxyphenyl]methylideneamino]-2-(4-chlorophenyl)sulfanylacetamide
CID 126218836
N-[(Z)-(4-chloro-3-nitrophenyl)methylideneamino]-2-(4-nitrophenyl)sulfanylacetamide
CID 126106489
N-[(E)-[4-[(2R)-butan-2-yl]oxy-3-chloro-5-methoxyphenyl]methylideneamino]-3-hydroxybenzamide
CID 126380002
N-[(Z)-[4-[(2S)-butan-2-yl]oxy-3-chloro-5-methoxyphenyl]methylideneamino]-3-methoxybenzamide
CID 126381668
N-[(Z)-[4-[(2R)-butan-2-yl]oxy-3-chloro-5-ethoxyphenyl]methylideneamino]-5-nitro-1-benzothiophene-2-carboxamide
CID 124553303
N-[(Z)-[4-[(2S)-butan-2-yl]oxy-3-iodo-5-methoxyphenyl]methylideneamino]-2-(4,6-dimethylpyrimidin-2-yl)sulfanylacetamide
CID 126239849
1-[4-[(2S)-butan-2-yl]oxy-3-chloro-5-methoxyphenyl]-N-(4-methyl-3-nitrophenyl)methanimine
CID 126382076
N-[(Z)-[4-[(2S)-butan-2-yl]oxy-3-chloro-5-methoxyphenyl]methylideneamino]pyridine-3-carboxamide
CID 41302124
N-[(Z)-[3-chloro-4-[(2,4-dichlorophenyl)methoxy]-5-methoxyphenyl]methylideneamino]-2-(4-nitrophenyl)acetamide
CID 126064022

Frequently Asked Questions

What is the IUPAC name of N-[(4-butan-2-yloxy-3-chloro-5-methoxyphenyl)methylideneamino]-2-(4-nitrophenyl)sulfanylacetamide?
The IUPAC name of N-[(4-butan-2-yloxy-3-chloro-5-methoxyphenyl)methylideneamino]-2-(4-nitrophenyl)sulfanylacetamide (CID 4595952) is N-[(4-butan-2-yloxy-3-chloro-5-methoxyphenyl)methylideneamino]-2-(4-nitrophenyl)sulfanylacetamide.
What is the SMILES notation for N-[(4-butan-2-yloxy-3-chloro-5-methoxyphenyl)methylideneamino]-2-(4-nitrophenyl)sulfanylacetamide?
The canonical SMILES for N-[(4-butan-2-yloxy-3-chloro-5-methoxyphenyl)methylideneamino]-2-(4-nitrophenyl)sulfanylacetamide is CCC(C)Oc1c(Cl)cc(C=NNC(=O)CSc2ccc([N+](=O)[O-])cc2)cc1OC.
What is the InChIKey of N-[(4-butan-2-yloxy-3-chloro-5-methoxyphenyl)methylideneamino]-2-(4-nitrophenyl)sulfanylacetamide?
The InChIKey is ULIGNCRDKKZUAD-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H22ClN3O5S/c1-4-13(2)29-20-17(21)9-14(10-18(20)28-3)11-22-23-19(25)12-30-16-7-5-15(6-8-16)24(26)27/h5-11,13H,4,12H2,1-3H3,(H,23,25).
What are the key properties of N-[(4-butan-2-yloxy-3-chloro-5-methoxyphenyl)methylideneamino]-2-(4-nitrophenyl)sulfanylacetamide?
N-[(4-butan-2-yloxy-3-chloro-5-methoxyphenyl)methylideneamino]-2-(4-nitrophenyl)sulfanylacetamide has a molecular weight of 451.93 g/mol, XLogP of 4.68, 10 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(4-butan-2-yloxy-3-chloro-5-methoxyphenyl)methylideneamino]-2-(4-nitrophenyl)sulfanylacetamide is sourced from PubChem (CID 4595952), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).