N-[(3,4-diethoxyphenyl)methylideneamino]-2-(4-methoxy-N-methylsulfonylanilino)propanamide

C22H29N3O6S — CID 2857028

IUPACN-[(3,4-diethoxyphenyl)methylideneamino]-2-(4-methoxy-N-methylsulfonylanilino)propanamide
SMILESCCOc1ccc(C=NNC(=O)C(C)N(c2ccc(OC)cc2)S(C)(=O)=O)cc1OCC
InChIInChI=1S/C22H29N3O6S/c1-6-30-20-13-8-17(14-21(20)31-7-2)15-23-24-22(26)16(3)25(32(5,27)28)18-9-11-19(29-4)12-10-18/h8-16H,6-7H2,1-5H3,(H,24,26)
InChIKeyRPDQHWBOZSMORE-UHFFFAOYSA-N
MW463.56 g/mol
LogP2.80
Rot. Bonds11

About N-[(3,4-diethoxyphenyl)methylideneamino]-2-(4-methoxy-N-methylsulfonylanilino)propanamide

N-[(3,4-diethoxyphenyl)methylideneamino]-2-(4-methoxy-N-methylsulfonylanilino)propanamide (PubChem CID 2857028) has the molecular formula C22H29N3O6S and a molecular weight of 463.56 g/mol. Its IUPAC name is N-[(3,4-diethoxyphenyl)methylideneamino]-2-(4-methoxy-N-methylsulfonylanilino)propanamide.

Molecular Properties

Compound NameN-[(3,4-diethoxyphenyl)methylideneamino]-2-(4-methoxy-N-methylsulfonylanilino)propanamide
PubChem CID2857028
Molecular FormulaC22H29N3O6S
Molecular Weight463.56 g/mol
Exact Mass463.18
IUPAC NameN-[(3,4-diethoxyphenyl)methylideneamino]-2-(4-methoxy-N-methylsulfonylanilino)propanamide
SMILESCCOc1ccc(C=NNC(=O)C(C)N(c2ccc(OC)cc2)S(C)(=O)=O)cc1OCC
InChIInChI=1S/C22H29N3O6S/c1-6-30-20-13-8-17(14-21(20)31-7-2)15-23-24-22(26)16(3)25(32(5,27)28)18-9-11-19(29-4)12-10-18/h8-16H,6-7H2,1-5H3,(H,24,26)
InChIKeyRPDQHWBOZSMORE-UHFFFAOYSA-N
XLogP2.80
TPSA106.53 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds11
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500463.56
LogP ≤ 52.80
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

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Related Compounds

N-[[4-[(4-chlorophenyl)methoxy]-3-ethoxyphenyl]methylideneamino]-2-(4-methoxy-N-methylsulfonylanilino)propanamide
CID 2856961
(2R)-N-[[4-[(4-chlorophenyl)methoxy]-3-ethoxyphenyl]methylideneamino]-2-(4-methoxy-N-methylsulfonylanilino)propanamide
CID 129439619
(2S)-2-(4-ethoxy-N-methylsulfonylanilino)-N-[(Z)-(4-hydroxy-3-methoxyphenyl)methylideneamino]propanamide
CID 137152048
(2S)-N-[(Z)-[4-[(4-chlorophenyl)methoxy]-3-ethoxyphenyl]methylideneamino]-2-(N-methylsulfonyl-4-phenoxyanilino)propanamide
CID 126032720
(2S)-2-(4-methoxy-N-methylsulfonylanilino)-N-[(Z)-(4-propan-2-ylphenyl)methylideneamino]propanamide
CID 40566273
2-(4-methoxy-N-methylsulfonylanilino)-N-[(E)-(4-propan-2-yloxyphenyl)methylideneamino]propanamide
CID 5341555
N-[(3,4-diethoxyphenyl)methylideneamino]-N'-(4-methoxyphenyl)-2-methylpropanediamide
CID 3643753
(2S)-2-(4-methoxy-N-methylsulfonylanilino)-N-[[4-(thietan-3-yloxy)phenyl]methylideneamino]propanamide
CID 129439679
(2R)-2-(4-methoxy-N-methylsulfonylanilino)-N-[(Z)-[4-(naphthalen-1-ylmethoxy)phenyl]methylideneamino]propanamide
CID 98123921
N-[(3,4-diethoxyphenyl)methylideneamino]-N'-(4-methoxyphenyl)-2-propan-2-ylpropanediamide
CID 3965802
N-[(E)-[4-[(3-chlorophenyl)methoxy]phenyl]methylideneamino]-2-(4-ethoxy-N-methylsulfonylanilino)propanamide
CID 43881044
(2S)-N-[(Z)-(2-hydroxyphenyl)methylideneamino]-2-(4-methoxy-N-methylsulfonylanilino)propanamide
CID 136900641

Frequently Asked Questions

What is the IUPAC name of N-[(3,4-diethoxyphenyl)methylideneamino]-2-(4-methoxy-N-methylsulfonylanilino)propanamide?
The IUPAC name of N-[(3,4-diethoxyphenyl)methylideneamino]-2-(4-methoxy-N-methylsulfonylanilino)propanamide (CID 2857028) is N-[(3,4-diethoxyphenyl)methylideneamino]-2-(4-methoxy-N-methylsulfonylanilino)propanamide.
What is the SMILES notation for N-[(3,4-diethoxyphenyl)methylideneamino]-2-(4-methoxy-N-methylsulfonylanilino)propanamide?
The canonical SMILES for N-[(3,4-diethoxyphenyl)methylideneamino]-2-(4-methoxy-N-methylsulfonylanilino)propanamide is CCOc1ccc(C=NNC(=O)C(C)N(c2ccc(OC)cc2)S(C)(=O)=O)cc1OCC.
What is the InChIKey of N-[(3,4-diethoxyphenyl)methylideneamino]-2-(4-methoxy-N-methylsulfonylanilino)propanamide?
The InChIKey is RPDQHWBOZSMORE-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H29N3O6S/c1-6-30-20-13-8-17(14-21(20)31-7-2)15-23-24-22(26)16(3)25(32(5,27)28)18-9-11-19(29-4)12-10-18/h8-16H,6-7H2,1-5H3,(H,24,26).
What are the key properties of N-[(3,4-diethoxyphenyl)methylideneamino]-2-(4-methoxy-N-methylsulfonylanilino)propanamide?
N-[(3,4-diethoxyphenyl)methylideneamino]-2-(4-methoxy-N-methylsulfonylanilino)propanamide has a molecular weight of 463.56 g/mol, XLogP of 2.80, 11 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(3,4-diethoxyphenyl)methylideneamino]-2-(4-methoxy-N-methylsulfonylanilino)propanamide is sourced from PubChem (CID 2857028), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).