N-[(Z)-[4-[(3-chlorophenyl)methoxy]-3-ethoxyphenyl]methylideneamino]-2-(N-(3,4-dimethoxyphenyl)sulfonyl-4-fluoroanilino)acetamide

C32H31ClFN3O7S — CID 126124484

IUPACN-[(Z)-[4-[(3-chlorophenyl)methoxy]-3-ethoxyphenyl]methylideneamino]-2-(N-(3,4-dimethoxyphenyl)sulfonyl-4-fluoroanilino)acetamide
SMILESCCOc1cc(/C=N\NC(=O)CN(c2ccc(F)cc2)S(=O)(=O)c2ccc(OC)c(OC)c2)ccc1OCc1cccc(Cl)c1
InChIInChI=1S/C32H31ClFN3O7S/c1-4-43-31-17-22(8-14-29(31)44-21-23-6-5-7-24(33)16-23)19-35-36-32(38)20-37(26-11-9-25(34)10-12-26)45(39,40)27-13-15-28(41-2)30(18-27)42-3/h5-19H,4,20-21H2,1-3H3,(H,36,38)/b35-19-
InChIKeyZCHMCBDGHSASCT-KMUKQRDJSA-N
MW656.13 g/mol
LogP5.82
Rot. Bonds14

About N-[(Z)-[4-[(3-chlorophenyl)methoxy]-3-ethoxyphenyl]methylideneamino]-2-(N-(3,4-dimethoxyphenyl)sulfonyl-4-fluoroanilino)acetamide

N-[(Z)-[4-[(3-chlorophenyl)methoxy]-3-ethoxyphenyl]methylideneamino]-2-(N-(3,4-dimethoxyphenyl)sulfonyl-4-fluoroanilino)acetamide (PubChem CID 126124484) has the molecular formula C32H31ClFN3O7S and a molecular weight of 656.13 g/mol. Its IUPAC name is N-[(Z)-[4-[(3-chlorophenyl)methoxy]-3-ethoxyphenyl]methylideneamino]-2-(N-(3,4-dimethoxyphenyl)sulfonyl-4-fluoroanilino)acetamide.

Molecular Properties

Compound NameN-[(Z)-[4-[(3-chlorophenyl)methoxy]-3-ethoxyphenyl]methylideneamino]-2-(N-(3,4-dimethoxyphenyl)sulfonyl-4-fluoroanilino)acetamide
PubChem CID126124484
Molecular FormulaC32H31ClFN3O7S
Molecular Weight656.13 g/mol
Exact Mass655.16
IUPAC NameN-[(Z)-[4-[(3-chlorophenyl)methoxy]-3-ethoxyphenyl]methylideneamino]-2-(N-(3,4-dimethoxyphenyl)sulfonyl-4-fluoroanilino)acetamide
SMILESCCOc1cc(/C=N\NC(=O)CN(c2ccc(F)cc2)S(=O)(=O)c2ccc(OC)c(OC)c2)ccc1OCc1cccc(Cl)c1
InChIInChI=1S/C32H31ClFN3O7S/c1-4-43-31-17-22(8-14-29(31)44-21-23-6-5-7-24(33)16-23)19-35-36-32(38)20-37(26-11-9-25(34)10-12-26)45(39,40)27-13-15-28(41-2)30(18-27)42-3/h5-19H,4,20-21H2,1-3H3,(H,36,38)/b35-19-
InChIKeyZCHMCBDGHSASCT-KMUKQRDJSA-N
XLogP5.82
TPSA115.76 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds14
Heavy Atoms45
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500656.13
LogP ≤ 55.82
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

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-[(Z)-[4-[(3-chlorophenyl)methoxy]phenyl]methylideneamino]-2-(N-(3,4-dimethoxyphenyl)sulfonyl-4-ethoxyanilino)acetamide
CID 126035479
N-[(Z)-[4-[(3-chlorophenyl)methoxy]-3-ethoxyphenyl]methylideneamino]-2-(N-(4-chlorophenyl)sulfonylanilino)acetamide
CID 126033715
2-[N-(benzenesulfonyl)-4-fluoroanilino]-N-[(E)-(3-ethoxy-4-phenylmethoxyphenyl)methylideneamino]acetamide
CID 43876812
N-[(Z)-(3,4-diethoxyphenyl)methylideneamino]-2-(N-(3,4-dimethoxyphenyl)sulfonylanilino)acetamide
CID 126140931
N-[(Z)-[4-[(4-chlorophenyl)methoxy]phenyl]methylideneamino]-2-(N-(3,4-dimethoxyphenyl)sulfonyl-4-fluoroanilino)acetamide
CID 126145296
2-[N-(benzenesulfonyl)-2-ethoxyanilino]-N-[(Z)-[4-[(3-chlorophenyl)methoxy]-3-ethoxyphenyl]methylideneamino]acetamide
CID 98078059
2-[N-(benzenesulfonyl)-4-chloroanilino]-N-[(Z)-(3-ethoxy-4-phenylmethoxyphenyl)methylideneamino]acetamide
CID 6092433
2-(N-(4-chlorophenyl)sulfonylanilino)-N-[(Z)-(3-methoxy-4-phenylmethoxyphenyl)methylideneamino]acetamide
CID 126035694
2-(N-(3,4-dimethoxyphenyl)sulfonylanilino)-N-[(Z)-(3-ethoxy-4-hydroxyphenyl)methylideneamino]acetamide
CID 137043580
N-[(Z)-[4-[2-(3-chloroanilino)-2-oxoethoxy]phenyl]methylideneamino]-2-(N-(3,4-dimethoxyphenyl)sulfonyl-4-ethoxyanilino)acetamide
CID 126034757
N-[(Z)-(3-ethoxy-4-prop-2-enoxyphenyl)methylideneamino]-2-(N-(4-fluorophenyl)sulfonyl-4-methylanilino)acetamide
CID 92661477
2-(5-chloro-N-(3,4-dimethoxyphenyl)sulfonyl-2-methoxyanilino)-N-[(Z)-(3-ethoxy-4-hydroxyphenyl)methylideneamino]acetamide
CID 137044741

Frequently Asked Questions

What is the IUPAC name of N-[(Z)-[4-[(3-chlorophenyl)methoxy]-3-ethoxyphenyl]methylideneamino]-2-(N-(3,4-dimethoxyphenyl)sulfonyl-4-fluoroanilino)acetamide?
The IUPAC name of N-[(Z)-[4-[(3-chlorophenyl)methoxy]-3-ethoxyphenyl]methylideneamino]-2-(N-(3,4-dimethoxyphenyl)sulfonyl-4-fluoroanilino)acetamide (CID 126124484) is N-[(Z)-[4-[(3-chlorophenyl)methoxy]-3-ethoxyphenyl]methylideneamino]-2-(N-(3,4-dimethoxyphenyl)sulfonyl-4-fluoroanilino)acetamide.
What is the SMILES notation for N-[(Z)-[4-[(3-chlorophenyl)methoxy]-3-ethoxyphenyl]methylideneamino]-2-(N-(3,4-dimethoxyphenyl)sulfonyl-4-fluoroanilino)acetamide?
The canonical SMILES for N-[(Z)-[4-[(3-chlorophenyl)methoxy]-3-ethoxyphenyl]methylideneamino]-2-(N-(3,4-dimethoxyphenyl)sulfonyl-4-fluoroanilino)acetamide is CCOc1cc(/C=N\NC(=O)CN(c2ccc(F)cc2)S(=O)(=O)c2ccc(OC)c(OC)c2)ccc1OCc1cccc(Cl)c1.
What is the InChIKey of N-[(Z)-[4-[(3-chlorophenyl)methoxy]-3-ethoxyphenyl]methylideneamino]-2-(N-(3,4-dimethoxyphenyl)sulfonyl-4-fluoroanilino)acetamide?
The InChIKey is ZCHMCBDGHSASCT-KMUKQRDJSA-N. The full InChI is InChI=1S/C32H31ClFN3O7S/c1-4-43-31-17-22(8-14-29(31)44-21-23-6-5-7-24(33)16-23)19-35-36-32(38)20-37(26-11-9-25(34)10-12-26)45(39,40)27-13-15-28(41-2)30(18-27)42-3/h5-19H,4,20-21H2,1-3H3,(H,36,38)/b35-19-.
What are the key properties of N-[(Z)-[4-[(3-chlorophenyl)methoxy]-3-ethoxyphenyl]methylideneamino]-2-(N-(3,4-dimethoxyphenyl)sulfonyl-4-fluoroanilino)acetamide?
N-[(Z)-[4-[(3-chlorophenyl)methoxy]-3-ethoxyphenyl]methylideneamino]-2-(N-(3,4-dimethoxyphenyl)sulfonyl-4-fluoroanilino)acetamide has a molecular weight of 656.13 g/mol, XLogP of 5.82, 14 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(Z)-[4-[(3-chlorophenyl)methoxy]-3-ethoxyphenyl]methylideneamino]-2-(N-(3,4-dimethoxyphenyl)sulfonyl-4-fluoroanilino)acetamide is sourced from PubChem (CID 126124484), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).