2-[N-(benzenesulfonyl)-4-propan-2-ylanilino]-N-(naphthalen-1-ylmethylideneamino)acetamide

C28H27N3O3S — CID 4626255

IUPAC2-[N-(benzenesulfonyl)-4-propan-2-ylanilino]-N-(naphthalen-1-ylmethylideneamino)acetamide
SMILESCC(C)c1ccc(N(CC(=O)NN=Cc2cccc3ccccc23)S(=O)(=O)c2ccccc2)cc1
InChIInChI=1S/C28H27N3O3S/c1-21(2)22-15-17-25(18-16-22)31(35(33,34)26-12-4-3-5-13-26)20-28(32)30-29-19-24-11-8-10-23-9-6-7-14-27(23)24/h3-19,21H,20H2,1-2H3,(H,30,32)
InChIKeyYIDJGBITJRDTNA-UHFFFAOYSA-N
MW485.61 g/mol
LogP5.31
Rot. Bonds8

About 2-[N-(benzenesulfonyl)-4-propan-2-ylanilino]-N-(naphthalen-1-ylmethylideneamino)acetamide

2-[N-(benzenesulfonyl)-4-propan-2-ylanilino]-N-(naphthalen-1-ylmethylideneamino)acetamide (PubChem CID 4626255) has the molecular formula C28H27N3O3S and a molecular weight of 485.61 g/mol. Its IUPAC name is 2-[N-(benzenesulfonyl)-4-propan-2-ylanilino]-N-(naphthalen-1-ylmethylideneamino)acetamide.

Molecular Properties

Compound Name2-[N-(benzenesulfonyl)-4-propan-2-ylanilino]-N-(naphthalen-1-ylmethylideneamino)acetamide
PubChem CID4626255
Molecular FormulaC28H27N3O3S
Molecular Weight485.61 g/mol
Exact Mass485.18
IUPAC Name2-[N-(benzenesulfonyl)-4-propan-2-ylanilino]-N-(naphthalen-1-ylmethylideneamino)acetamide
SMILESCC(C)c1ccc(N(CC(=O)NN=Cc2cccc3ccccc23)S(=O)(=O)c2ccccc2)cc1
InChIInChI=1S/C28H27N3O3S/c1-21(2)22-15-17-25(18-16-22)31(35(33,34)26-12-4-3-5-13-26)20-28(32)30-29-19-24-11-8-10-23-9-6-7-14-27(23)24/h3-19,21H,20H2,1-2H3,(H,30,32)
InChIKeyYIDJGBITJRDTNA-UHFFFAOYSA-N
XLogP5.31
TPSA78.84 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms35
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500485.61
LogP ≤ 55.31
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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

2-[(Z)-[[2-[N-(benzenesulfonyl)-4-propan-2-ylanilino]acetyl]hydrazinylidene]methyl]benzoic acid
CID 92649580
2-[N-(benzenesulfonyl)-4-propan-2-ylanilino]-N-[(3-bromophenyl)methylideneamino]acetamide
CID 3108689
2-[N-(benzenesulfonyl)-2,3-dichloroanilino]-N-[(Z)-naphthalen-1-ylmethylideneamino]acetamide
CID 28588593
2-[N-(benzenesulfonyl)-4-methylanilino]-N-[(E)-(2-hydroxyphenyl)methylideneamino]acetamide
CID 135515655
2-[N-(benzenesulfonyl)-4-propan-2-ylanilino]-N-[[4-(thietan-3-yloxy)phenyl]methylideneamino]acetamide
CID 3108701
2-[N-(benzenesulfonyl)-4-methoxyanilino]-N-[(Z)-(2-hydroxy-3-methoxyphenyl)methylideneamino]acetamide
CID 137044665
2-[N-(benzenesulfonyl)-4-fluoroanilino]-N-[(Z)-1,2-dihydroacenaphthylen-5-ylmethylideneamino]acetamide
CID 28577117
2-(N-(3-bromo-4-methoxyphenyl)sulfonyl-4-methylanilino)-N-[(E)-naphthalen-1-ylmethylideneamino]acetamide
CID 43879200
2-[N-(benzenesulfonyl)-4-propan-2-ylanilino]-N-[(4-chlorophenyl)methyl]acetamide
CID 1338503
2-[N-(benzenesulfonyl)-4-chloroanilino]-N-[(Z)-2,3-dihydro-1,4-benzodioxin-5-ylmethylideneamino]acetamide
CID 94838133
2-[N-(benzenesulfonyl)-4-iodoanilino]-N-[(Z)-(2,3,4-trimethoxyphenyl)methylideneamino]acetamide
CID 126125104
2-[N-(benzenesulfonyl)-4-propan-2-ylanilino]-N-[(Z)-1-(3-bromophenyl)ethylideneamino]acetamide
CID 124542764

Frequently Asked Questions

What is the IUPAC name of 2-[N-(benzenesulfonyl)-4-propan-2-ylanilino]-N-(naphthalen-1-ylmethylideneamino)acetamide?
The IUPAC name of 2-[N-(benzenesulfonyl)-4-propan-2-ylanilino]-N-(naphthalen-1-ylmethylideneamino)acetamide (CID 4626255) is 2-[N-(benzenesulfonyl)-4-propan-2-ylanilino]-N-(naphthalen-1-ylmethylideneamino)acetamide.
What is the SMILES notation for 2-[N-(benzenesulfonyl)-4-propan-2-ylanilino]-N-(naphthalen-1-ylmethylideneamino)acetamide?
The canonical SMILES for 2-[N-(benzenesulfonyl)-4-propan-2-ylanilino]-N-(naphthalen-1-ylmethylideneamino)acetamide is CC(C)c1ccc(N(CC(=O)NN=Cc2cccc3ccccc23)S(=O)(=O)c2ccccc2)cc1.
What is the InChIKey of 2-[N-(benzenesulfonyl)-4-propan-2-ylanilino]-N-(naphthalen-1-ylmethylideneamino)acetamide?
The InChIKey is YIDJGBITJRDTNA-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H27N3O3S/c1-21(2)22-15-17-25(18-16-22)31(35(33,34)26-12-4-3-5-13-26)20-28(32)30-29-19-24-11-8-10-23-9-6-7-14-27(23)24/h3-19,21H,20H2,1-2H3,(H,30,32).
What are the key properties of 2-[N-(benzenesulfonyl)-4-propan-2-ylanilino]-N-(naphthalen-1-ylmethylideneamino)acetamide?
2-[N-(benzenesulfonyl)-4-propan-2-ylanilino]-N-(naphthalen-1-ylmethylideneamino)acetamide has a molecular weight of 485.61 g/mol, XLogP of 5.31, 8 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[N-(benzenesulfonyl)-4-propan-2-ylanilino]-N-(naphthalen-1-ylmethylideneamino)acetamide is sourced from PubChem (CID 4626255), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).