2-(4-chloro-2-methyl-N-methylsulfonylanilino)-N-[(Z)-[4-(naphthalen-1-ylmethoxy)phenyl]methylideneamino]acetamide

C28H26ClN3O4S — CID 126189581

IUPAC2-(4-chloro-2-methyl-N-methylsulfonylanilino)-N-[(Z)-[4-(naphthalen-1-ylmethoxy)phenyl]methylideneamino]acetamide
SMILESCc1cc(Cl)ccc1N(CC(=O)N/N=C\c1ccc(OCc2cccc3ccccc23)cc1)S(C)(=O)=O
InChIInChI=1S/C28H26ClN3O4S/c1-20-16-24(29)12-15-27(20)32(37(2,34)35)18-28(33)31-30-17-21-10-13-25(14-11-21)36-19-23-8-5-7-22-6-3-4-9-26(22)23/h3-17H,18-19H2,1-2H3,(H,31,33)/b30-17-
InChIKeyBGTKPSZVLDWSMN-LQNQUEJISA-N
MW536.05 g/mol
LogP5.30
Rot. Bonds9

About 2-(4-chloro-2-methyl-N-methylsulfonylanilino)-N-[(Z)-[4-(naphthalen-1-ylmethoxy)phenyl]methylideneamino]acetamide

2-(4-chloro-2-methyl-N-methylsulfonylanilino)-N-[(Z)-[4-(naphthalen-1-ylmethoxy)phenyl]methylideneamino]acetamide (PubChem CID 126189581) has the molecular formula C28H26ClN3O4S and a molecular weight of 536.05 g/mol. Its IUPAC name is 2-(4-chloro-2-methyl-N-methylsulfonylanilino)-N-[(Z)-[4-(naphthalen-1-ylmethoxy)phenyl]methylideneamino]acetamide.

Molecular Properties

Compound Name2-(4-chloro-2-methyl-N-methylsulfonylanilino)-N-[(Z)-[4-(naphthalen-1-ylmethoxy)phenyl]methylideneamino]acetamide
PubChem CID126189581
Molecular FormulaC28H26ClN3O4S
Molecular Weight536.05 g/mol
Exact Mass535.13
IUPAC Name2-(4-chloro-2-methyl-N-methylsulfonylanilino)-N-[(Z)-[4-(naphthalen-1-ylmethoxy)phenyl]methylideneamino]acetamide
SMILESCc1cc(Cl)ccc1N(CC(=O)N/N=C\c1ccc(OCc2cccc3ccccc23)cc1)S(C)(=O)=O
InChIInChI=1S/C28H26ClN3O4S/c1-20-16-24(29)12-15-27(20)32(37(2,34)35)18-28(33)31-30-17-21-10-13-25(14-11-21)36-19-23-8-5-7-22-6-3-4-9-26(22)23/h3-17H,18-19H2,1-2H3,(H,31,33)/b30-17-
InChIKeyBGTKPSZVLDWSMN-LQNQUEJISA-N
XLogP5.30
TPSA88.07 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds9
Heavy Atoms37
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500536.05
LogP ≤ 55.30
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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-(2,5-dichloro-N-methylsulfonylanilino)acetamide
CID 126031327
2-(4-chloro-2-methyl-N-methylsulfonylanilino)-N-[(E)-[4-(thietan-3-yloxy)phenyl]methylideneamino]acetamide
CID 6876753
2-(2,5-dichloro-N-methylsulfonylanilino)-N-[(Z)-(4-methoxyphenyl)methylideneamino]acetamide
CID 126034228
4-[(2-methylphenyl)methyl-methylsulfonylamino]-N-[(Z)-[4-(naphthalen-1-ylmethoxy)phenyl]methylideneamino]benzamide
CID 126140667
2-(2-chloro-N-methylsulfonylanilino)-N-[(Z)-[4-[(4-methylphenyl)methoxy]phenyl]methylideneamino]acetamide
CID 92660771
N-[(Z)-benzylideneamino]-2-(2,5-dichloro-N-methylsulfonylanilino)acetamide
CID 126033666
2-[N-(benzenesulfonyl)-4-chloroanilino]-N-[[4-[(2-chlorophenyl)methoxy]phenyl]methylideneamino]acetamide
CID 4064777
1-(2-methylphenyl)-3-[[4-(naphthalen-1-ylmethoxy)phenyl]methylideneamino]urea
CID 3303187
2-(N-(4-chlorophenyl)sulfonyl-3,4-dimethylanilino)-N-[(Z)-[4-(naphthalen-2-ylmethoxy)phenyl]methylideneamino]acetamide
CID 126145902
N-[(Z)-[3-bromo-4-[(2-chlorophenyl)methoxy]-5-methoxyphenyl]methylideneamino]-2-(2,4-dimethyl-N-methylsulfonylanilino)acetamide
CID 6302902
2-(4-chlorophenoxy)-N-[(Z)-[3-ethoxy-4-(naphthalen-1-ylmethoxy)phenyl]methylideneamino]acetamide
CID 94847908
2-[methylsulfonyl(naphthalen-1-yl)amino]-N-[(Z)-[4-[2-oxo-2-[[(1S)-1-phenylethyl]amino]ethoxy]phenyl]methylideneamino]acetamide
CID 126189652

Frequently Asked Questions

What is the IUPAC name of 2-(4-chloro-2-methyl-N-methylsulfonylanilino)-N-[(Z)-[4-(naphthalen-1-ylmethoxy)phenyl]methylideneamino]acetamide?
The IUPAC name of 2-(4-chloro-2-methyl-N-methylsulfonylanilino)-N-[(Z)-[4-(naphthalen-1-ylmethoxy)phenyl]methylideneamino]acetamide (CID 126189581) is 2-(4-chloro-2-methyl-N-methylsulfonylanilino)-N-[(Z)-[4-(naphthalen-1-ylmethoxy)phenyl]methylideneamino]acetamide.
What is the SMILES notation for 2-(4-chloro-2-methyl-N-methylsulfonylanilino)-N-[(Z)-[4-(naphthalen-1-ylmethoxy)phenyl]methylideneamino]acetamide?
The canonical SMILES for 2-(4-chloro-2-methyl-N-methylsulfonylanilino)-N-[(Z)-[4-(naphthalen-1-ylmethoxy)phenyl]methylideneamino]acetamide is Cc1cc(Cl)ccc1N(CC(=O)N/N=C\c1ccc(OCc2cccc3ccccc23)cc1)S(C)(=O)=O.
What is the InChIKey of 2-(4-chloro-2-methyl-N-methylsulfonylanilino)-N-[(Z)-[4-(naphthalen-1-ylmethoxy)phenyl]methylideneamino]acetamide?
The InChIKey is BGTKPSZVLDWSMN-LQNQUEJISA-N. The full InChI is InChI=1S/C28H26ClN3O4S/c1-20-16-24(29)12-15-27(20)32(37(2,34)35)18-28(33)31-30-17-21-10-13-25(14-11-21)36-19-23-8-5-7-22-6-3-4-9-26(22)23/h3-17H,18-19H2,1-2H3,(H,31,33)/b30-17-.
What are the key properties of 2-(4-chloro-2-methyl-N-methylsulfonylanilino)-N-[(Z)-[4-(naphthalen-1-ylmethoxy)phenyl]methylideneamino]acetamide?
2-(4-chloro-2-methyl-N-methylsulfonylanilino)-N-[(Z)-[4-(naphthalen-1-ylmethoxy)phenyl]methylideneamino]acetamide has a molecular weight of 536.05 g/mol, XLogP of 5.30, 9 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(4-chloro-2-methyl-N-methylsulfonylanilino)-N-[(Z)-[4-(naphthalen-1-ylmethoxy)phenyl]methylideneamino]acetamide is sourced from PubChem (CID 126189581), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).