2-(N-benzyl-4-methylanilino)-N-[(1S)-1-(4-sulfamoylphenyl)ethyl]acetamide

C24H27N3O3S — CID 30781190

IUPAC2-(N-benzyl-4-methylanilino)-N-[(1S)-1-(4-sulfamoylphenyl)ethyl]acetamide
SMILESCc1ccc(N(CC(=O)N[C@@H](C)c2ccc(S(N)(=O)=O)cc2)Cc2ccccc2)cc1
InChIInChI=1S/C24H27N3O3S/c1-18-8-12-22(13-9-18)27(16-20-6-4-3-5-7-20)17-24(28)26-19(2)21-10-14-23(15-11-21)31(25,29)30/h3-15,19H,16-17H2,1-2H3,(H,26,28)(H2,25,29,30)/t19-/m0/s1
InChIKeyKUYQOZXLEALNEP-IBGZPJMESA-N
MW437.57 g/mol
LogP3.53
Rot. Bonds8

About 2-(N-benzyl-4-methylanilino)-N-[(1S)-1-(4-sulfamoylphenyl)ethyl]acetamide

2-(N-benzyl-4-methylanilino)-N-[(1S)-1-(4-sulfamoylphenyl)ethyl]acetamide (PubChem CID 30781190) has the molecular formula C24H27N3O3S and a molecular weight of 437.57 g/mol. Its IUPAC name is 2-(N-benzyl-4-methylanilino)-N-[(1S)-1-(4-sulfamoylphenyl)ethyl]acetamide.

Molecular Properties

Compound Name2-(N-benzyl-4-methylanilino)-N-[(1S)-1-(4-sulfamoylphenyl)ethyl]acetamide
PubChem CID30781190
Molecular FormulaC24H27N3O3S
Molecular Weight437.57 g/mol
Exact Mass437.18
IUPAC Name2-(N-benzyl-4-methylanilino)-N-[(1S)-1-(4-sulfamoylphenyl)ethyl]acetamide
SMILESCc1ccc(N(CC(=O)N[C@@H](C)c2ccc(S(N)(=O)=O)cc2)Cc2ccccc2)cc1
InChIInChI=1S/C24H27N3O3S/c1-18-8-12-22(13-9-18)27(16-20-6-4-3-5-7-20)17-24(28)26-19(2)21-10-14-23(15-11-21)31(25,29)30/h3-15,19H,16-17H2,1-2H3,(H,26,28)(H2,25,29,30)/t19-/m0/s1
InChIKeyKUYQOZXLEALNEP-IBGZPJMESA-N
XLogP3.53
TPSA92.50 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500437.57
LogP ≤ 53.53
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'anil_di_alk_E(186)', 'substructure': 'N/A'}

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Related Compounds

2-[benzyl(methylsulfonyl)amino]-N-[1-(4-methylphenyl)ethyl]acetamide
CID 133178675
1-[4-[benzyl(methyl)amino]phenyl]-3-[1-(4-sulfamoylphenyl)ethyl]urea
CID 60543342
(2R)-2-[benzyl(methyl)amino]-N-[(1S)-1-(4-sulfamoylphenyl)ethyl]propanamide
CID 32727461
2-(4-methyl-N-(4-methylphenyl)sulfonylanilino)-N-[1-(4-methylphenyl)ethyl]acetamide
CID 53279303
2-(4-methyl-N-(4-methylphenyl)sulfonylanilino)-N-[(1S)-1-(4-methylphenyl)ethyl]acetamide
CID 92684237
N-[1-(4-methylphenyl)ethyl]-2-[(4-sulfamoylphenyl)methylamino]acetamide
CID 50957640
3,3-diphenyl-N-[1-(4-sulfamoylphenyl)ethyl]propanamide
CID 4793818
2-[(4-chlorophenyl)methyl-methylamino]-N-[(1R)-1-(4-sulfamoylphenyl)ethyl]acetamide
CID 8540898
2-(N-(4-methylphenyl)sulfonylanilino)-N-[(1S)-1-(4-methylsulfonylphenyl)ethyl]acetamide
CID 30210835
2-(4-methylphenyl)sulfanyl-N-[1-(4-sulfamoylphenyl)ethyl]acetamide
CID 51146576
2-[(2,4-dimethylphenyl)methyl-methylamino]-N-[(1S)-1-(4-sulfamoylphenyl)ethyl]acetamide
CID 8695736
2-[methyl(2-phenoxyethyl)amino]-N-[(1R)-1-(4-sulfamoylphenyl)ethyl]acetamide
CID 8754897

Frequently Asked Questions

What is the IUPAC name of 2-(N-benzyl-4-methylanilino)-N-[(1S)-1-(4-sulfamoylphenyl)ethyl]acetamide?
The IUPAC name of 2-(N-benzyl-4-methylanilino)-N-[(1S)-1-(4-sulfamoylphenyl)ethyl]acetamide (CID 30781190) is 2-(N-benzyl-4-methylanilino)-N-[(1S)-1-(4-sulfamoylphenyl)ethyl]acetamide.
What is the SMILES notation for 2-(N-benzyl-4-methylanilino)-N-[(1S)-1-(4-sulfamoylphenyl)ethyl]acetamide?
The canonical SMILES for 2-(N-benzyl-4-methylanilino)-N-[(1S)-1-(4-sulfamoylphenyl)ethyl]acetamide is Cc1ccc(N(CC(=O)N[C@@H](C)c2ccc(S(N)(=O)=O)cc2)Cc2ccccc2)cc1.
What is the InChIKey of 2-(N-benzyl-4-methylanilino)-N-[(1S)-1-(4-sulfamoylphenyl)ethyl]acetamide?
The InChIKey is KUYQOZXLEALNEP-IBGZPJMESA-N. The full InChI is InChI=1S/C24H27N3O3S/c1-18-8-12-22(13-9-18)27(16-20-6-4-3-5-7-20)17-24(28)26-19(2)21-10-14-23(15-11-21)31(25,29)30/h3-15,19H,16-17H2,1-2H3,(H,26,28)(H2,25,29,30)/t19-/m0/s1.
What are the key properties of 2-(N-benzyl-4-methylanilino)-N-[(1S)-1-(4-sulfamoylphenyl)ethyl]acetamide?
2-(N-benzyl-4-methylanilino)-N-[(1S)-1-(4-sulfamoylphenyl)ethyl]acetamide has a molecular weight of 437.57 g/mol, XLogP of 3.53, 8 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(N-benzyl-4-methylanilino)-N-[(1S)-1-(4-sulfamoylphenyl)ethyl]acetamide is sourced from PubChem (CID 30781190), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).