2-[(4-methylphenyl)sulfonylamino]-N-[[4-(naphthalen-1-ylmethoxy)phenyl]methylideneamino]-3-phenylpropanamide

C34H31N3O4S — CID 3293837

IUPAC2-[(4-methylphenyl)sulfonylamino]-N-[[4-(naphthalen-1-ylmethoxy)phenyl]methylideneamino]-3-phenylpropanamide
SMILESCc1ccc(S(=O)(=O)NC(Cc2ccccc2)C(=O)NN=Cc2ccc(OCc3cccc4ccccc34)cc2)cc1
InChIInChI=1S/C34H31N3O4S/c1-25-14-20-31(21-15-25)42(39,40)37-33(22-26-8-3-2-4-9-26)34(38)36-35-23-27-16-18-30(19-17-27)41-24-29-12-7-11-28-10-5-6-13-32(28)29/h2-21,23,33,37H,22,24H2,1H3,(H,36,38)
InChIKeyHPZAFMMRMRKXBI-UHFFFAOYSA-N
MW577.71 g/mol
LogP5.77
Rot. Bonds11

About 2-[(4-methylphenyl)sulfonylamino]-N-[[4-(naphthalen-1-ylmethoxy)phenyl]methylideneamino]-3-phenylpropanamide

2-[(4-methylphenyl)sulfonylamino]-N-[[4-(naphthalen-1-ylmethoxy)phenyl]methylideneamino]-3-phenylpropanamide (PubChem CID 3293837) has the molecular formula C34H31N3O4S and a molecular weight of 577.71 g/mol. Its IUPAC name is 2-[(4-methylphenyl)sulfonylamino]-N-[[4-(naphthalen-1-ylmethoxy)phenyl]methylideneamino]-3-phenylpropanamide.

Molecular Properties

Compound Name2-[(4-methylphenyl)sulfonylamino]-N-[[4-(naphthalen-1-ylmethoxy)phenyl]methylideneamino]-3-phenylpropanamide
PubChem CID3293837
Molecular FormulaC34H31N3O4S
Molecular Weight577.71 g/mol
Exact Mass577.20
IUPAC Name2-[(4-methylphenyl)sulfonylamino]-N-[[4-(naphthalen-1-ylmethoxy)phenyl]methylideneamino]-3-phenylpropanamide
SMILESCc1ccc(S(=O)(=O)NC(Cc2ccccc2)C(=O)NN=Cc2ccc(OCc3cccc4ccccc34)cc2)cc1
InChIInChI=1S/C34H31N3O4S/c1-25-14-20-31(21-15-25)42(39,40)37-33(22-26-8-3-2-4-9-26)34(38)36-35-23-27-16-18-30(19-17-27)41-24-29-12-7-11-28-10-5-6-13-32(28)29/h2-21,23,33,37H,22,24H2,1H3,(H,36,38)
InChIKeyHPZAFMMRMRKXBI-UHFFFAOYSA-N
XLogP5.77
TPSA96.86 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds11
Heavy Atoms42
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500577.71
LogP ≤ 55.77
H-Bond Donors ≤ 52
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

(2S)-N-[(E)-(4-chlorophenyl)methylideneamino]-2-[(4-methylphenyl)sulfonylamino]-3-phenylpropanamide
CID 44591870
2-[(4-methylphenyl)sulfonylamino]-N-[(E)-(3-nitrophenyl)methylideneamino]-3-phenylpropanamide
CID 171981612
(2S)-N-[(Z)-(2-chlorophenyl)methylideneamino]-2-[(4-methylphenyl)sulfonylamino]-3-phenylpropanamide
CID 26299921
(2S)-2-hydroxy-N-[(Z)-[4-(naphthalen-1-ylmethoxy)phenyl]methylideneamino]-2-phenylacetamide
CID 126153771
[4-[(Z)-[[2-benzyl-3-[(2Z)-2-[[4-(4-methylphenyl)sulfonyloxyphenyl]methylidene]hydrazinyl]-3-oxopropanoyl]hydrazinylidene]methyl]phenyl] 4-methylbenzenesulfonate
CID 6151740
1-(2-methylphenyl)-3-[[4-(naphthalen-1-ylmethoxy)phenyl]methylideneamino]urea
CID 3303187
2-[(4-ethoxyphenyl)sulfonylamino]-N-naphthalen-1-yl-3-phenylpropanamide
CID 43891455
(2R)-2-(4-methoxy-N-methylsulfonylanilino)-N-[(Z)-[4-(naphthalen-1-ylmethoxy)phenyl]methylideneamino]propanamide
CID 98123921
tert-butyl N-[2-[[2-[(4-methylphenyl)sulfonylamino]-3-(4-phenylmethoxyphenyl)propanoyl]amino]ethyl]carbamate
CID 139759593
N-(2-methoxyethyl)-N'-[(Z)-[4-(naphthalen-1-ylmethoxy)phenyl]methylideneamino]oxamide
CID 8930984
N-[(2R)-butan-2-yl]-N'-[(Z)-[4-(naphthalen-1-ylmethoxy)phenyl]methylideneamino]oxamide
CID 8931005
(2R)-N-[(Z)-[2-[(4-chlorophenyl)methoxy]naphthalen-1-yl]methylideneamino]-2-[(4-iodophenyl)sulfonylamino]-3-phenylpropanamide
CID 126005174

Frequently Asked Questions

What is the IUPAC name of 2-[(4-methylphenyl)sulfonylamino]-N-[[4-(naphthalen-1-ylmethoxy)phenyl]methylideneamino]-3-phenylpropanamide?
The IUPAC name of 2-[(4-methylphenyl)sulfonylamino]-N-[[4-(naphthalen-1-ylmethoxy)phenyl]methylideneamino]-3-phenylpropanamide (CID 3293837) is 2-[(4-methylphenyl)sulfonylamino]-N-[[4-(naphthalen-1-ylmethoxy)phenyl]methylideneamino]-3-phenylpropanamide.
What is the SMILES notation for 2-[(4-methylphenyl)sulfonylamino]-N-[[4-(naphthalen-1-ylmethoxy)phenyl]methylideneamino]-3-phenylpropanamide?
The canonical SMILES for 2-[(4-methylphenyl)sulfonylamino]-N-[[4-(naphthalen-1-ylmethoxy)phenyl]methylideneamino]-3-phenylpropanamide is Cc1ccc(S(=O)(=O)NC(Cc2ccccc2)C(=O)NN=Cc2ccc(OCc3cccc4ccccc34)cc2)cc1.
What is the InChIKey of 2-[(4-methylphenyl)sulfonylamino]-N-[[4-(naphthalen-1-ylmethoxy)phenyl]methylideneamino]-3-phenylpropanamide?
The InChIKey is HPZAFMMRMRKXBI-UHFFFAOYSA-N. The full InChI is InChI=1S/C34H31N3O4S/c1-25-14-20-31(21-15-25)42(39,40)37-33(22-26-8-3-2-4-9-26)34(38)36-35-23-27-16-18-30(19-17-27)41-24-29-12-7-11-28-10-5-6-13-32(28)29/h2-21,23,33,37H,22,24H2,1H3,(H,36,38).
What are the key properties of 2-[(4-methylphenyl)sulfonylamino]-N-[[4-(naphthalen-1-ylmethoxy)phenyl]methylideneamino]-3-phenylpropanamide?
2-[(4-methylphenyl)sulfonylamino]-N-[[4-(naphthalen-1-ylmethoxy)phenyl]methylideneamino]-3-phenylpropanamide has a molecular weight of 577.71 g/mol, XLogP of 5.77, 11 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(4-methylphenyl)sulfonylamino]-N-[[4-(naphthalen-1-ylmethoxy)phenyl]methylideneamino]-3-phenylpropanamide is sourced from PubChem (CID 3293837), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).