2-[N-(benzenesulfonyl)-4-propan-2-ylanilino]-N-(3-phenylsulfanylpropyl)acetamide

C26H30N2O3S2 — CID 30200074

IUPAC2-[N-(benzenesulfonyl)-4-propan-2-ylanilino]-N-(3-phenylsulfanylpropyl)acetamide
SMILESCC(C)c1ccc(N(CC(=O)NCCCSc2ccccc2)S(=O)(=O)c2ccccc2)cc1
InChIInChI=1S/C26H30N2O3S2/c1-21(2)22-14-16-23(17-15-22)28(33(30,31)25-12-7-4-8-13-25)20-26(29)27-18-9-19-32-24-10-5-3-6-11-24/h3-8,10-17,21H,9,18-20H2,1-2H3,(H,27,29)
InChIKeyPURMHGAWSUUDOU-UHFFFAOYSA-N
MW482.67 g/mol
LogP5.30
Rot. Bonds11

About 2-[N-(benzenesulfonyl)-4-propan-2-ylanilino]-N-(3-phenylsulfanylpropyl)acetamide

2-[N-(benzenesulfonyl)-4-propan-2-ylanilino]-N-(3-phenylsulfanylpropyl)acetamide (PubChem CID 30200074) has the molecular formula C26H30N2O3S2 and a molecular weight of 482.67 g/mol. Its IUPAC name is 2-[N-(benzenesulfonyl)-4-propan-2-ylanilino]-N-(3-phenylsulfanylpropyl)acetamide.

Molecular Properties

Compound Name2-[N-(benzenesulfonyl)-4-propan-2-ylanilino]-N-(3-phenylsulfanylpropyl)acetamide
PubChem CID30200074
Molecular FormulaC26H30N2O3S2
Molecular Weight482.67 g/mol
Exact Mass482.17
IUPAC Name2-[N-(benzenesulfonyl)-4-propan-2-ylanilino]-N-(3-phenylsulfanylpropyl)acetamide
SMILESCC(C)c1ccc(N(CC(=O)NCCCSc2ccccc2)S(=O)(=O)c2ccccc2)cc1
InChIInChI=1S/C26H30N2O3S2/c1-21(2)22-14-16-23(17-15-22)28(33(30,31)25-12-7-4-8-13-25)20-26(29)27-18-9-19-32-24-10-5-3-6-11-24/h3-8,10-17,21H,9,18-20H2,1-2H3,(H,27,29)
InChIKeyPURMHGAWSUUDOU-UHFFFAOYSA-N
XLogP5.30
TPSA66.48 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds11
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500482.67
LogP ≤ 55.30
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

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Related Compounds

2-[N-(benzenesulfonyl)-4-propan-2-ylanilino]-N-[2-(4-chlorophenyl)sulfanylethyl]acetamide
CID 51343251
2-(N-(4-chlorophenyl)sulfonylanilino)-N-(3-phenylsulfanylpropyl)acetamide
CID 30242190
2-(N-(4-fluorophenyl)sulfonylanilino)-N-(3-phenylsulfanylpropyl)acetamide
CID 30249007
2-[N-(benzenesulfonyl)-4-fluoroanilino]-N-[3-(4-methylphenyl)sulfanylpropyl]acetamide
CID 30205702
2-[N-(benzenesulfonyl)-4-propan-2-ylanilino]-N-[3-(2-chlorophenyl)propyl]acetamide
CID 30200017
N-[3-(4-methylphenyl)sulfanylpropyl]-2-(N-methylsulfonyl-4-propan-2-ylanilino)acetamide
CID 30219444
2-[N-(benzenesulfonyl)-4-ethoxyanilino]-N-[3-(4-methylphenyl)sulfanylpropyl]acetamide
CID 30203542
2-(N-(4-chlorophenyl)sulfonylanilino)-N-(2-phenylsulfanylethyl)acetamide
CID 2176573
2-(4-methyl-N-(4-methylsulfanylphenyl)sulfonylanilino)-N-[3-(4-methylphenyl)sulfanylpropyl]acetamide
CID 30228198
2-(3,4-dimethoxy-N-(4-methylphenyl)sulfonylanilino)-N-(3-phenylsulfanylpropyl)acetamide
CID 30215519
2-[N-(benzenesulfonyl)-4-propan-2-ylanilino]-N-[(4-chlorophenyl)methyl]acetamide
CID 1338503
2-(4-tert-butyl-N-methylsulfonylanilino)-N-(3-phenylsulfanylpropyl)acetamide
CID 30253967

Frequently Asked Questions

What is the IUPAC name of 2-[N-(benzenesulfonyl)-4-propan-2-ylanilino]-N-(3-phenylsulfanylpropyl)acetamide?
The IUPAC name of 2-[N-(benzenesulfonyl)-4-propan-2-ylanilino]-N-(3-phenylsulfanylpropyl)acetamide (CID 30200074) is 2-[N-(benzenesulfonyl)-4-propan-2-ylanilino]-N-(3-phenylsulfanylpropyl)acetamide.
What is the SMILES notation for 2-[N-(benzenesulfonyl)-4-propan-2-ylanilino]-N-(3-phenylsulfanylpropyl)acetamide?
The canonical SMILES for 2-[N-(benzenesulfonyl)-4-propan-2-ylanilino]-N-(3-phenylsulfanylpropyl)acetamide is CC(C)c1ccc(N(CC(=O)NCCCSc2ccccc2)S(=O)(=O)c2ccccc2)cc1.
What is the InChIKey of 2-[N-(benzenesulfonyl)-4-propan-2-ylanilino]-N-(3-phenylsulfanylpropyl)acetamide?
The InChIKey is PURMHGAWSUUDOU-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H30N2O3S2/c1-21(2)22-14-16-23(17-15-22)28(33(30,31)25-12-7-4-8-13-25)20-26(29)27-18-9-19-32-24-10-5-3-6-11-24/h3-8,10-17,21H,9,18-20H2,1-2H3,(H,27,29).
What are the key properties of 2-[N-(benzenesulfonyl)-4-propan-2-ylanilino]-N-(3-phenylsulfanylpropyl)acetamide?
2-[N-(benzenesulfonyl)-4-propan-2-ylanilino]-N-(3-phenylsulfanylpropyl)acetamide has a molecular weight of 482.67 g/mol, XLogP of 5.30, 11 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-(3-phenylsulfanylpropyl)acetamide is sourced from PubChem (CID 30200074), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).