2-[N-(benzenesulfonyl)-3-methoxyanilino]-N-[1-(4-pyrrolidin-1-ylphenyl)ethyl]acetamide

C27H31N3O4S — CID 43892446

IUPAC2-[N-(benzenesulfonyl)-3-methoxyanilino]-N-[1-(4-pyrrolidin-1-ylphenyl)ethyl]acetamide
SMILESCOc1cccc(N(CC(=O)NC(C)c2ccc(N3CCCC3)cc2)S(=O)(=O)c2ccccc2)c1
InChIInChI=1S/C27H31N3O4S/c1-21(22-13-15-23(16-14-22)29-17-6-7-18-29)28-27(31)20-30(24-9-8-10-25(19-24)34-2)35(32,33)26-11-4-3-5-12-26/h3-5,8-16,19,21H,6-7,17-18,20H2,1-2H3,(H,28,31)
InChIKeyNBYUFXYQXCSKLH-UHFFFAOYSA-N
MW493.63 g/mol
LogP4.37
Rot. Bonds9

About 2-[N-(benzenesulfonyl)-3-methoxyanilino]-N-[1-(4-pyrrolidin-1-ylphenyl)ethyl]acetamide

2-[N-(benzenesulfonyl)-3-methoxyanilino]-N-[1-(4-pyrrolidin-1-ylphenyl)ethyl]acetamide (PubChem CID 43892446) has the molecular formula C27H31N3O4S and a molecular weight of 493.63 g/mol. Its IUPAC name is 2-[N-(benzenesulfonyl)-3-methoxyanilino]-N-[1-(4-pyrrolidin-1-ylphenyl)ethyl]acetamide.

Molecular Properties

Compound Name2-[N-(benzenesulfonyl)-3-methoxyanilino]-N-[1-(4-pyrrolidin-1-ylphenyl)ethyl]acetamide
PubChem CID43892446
Molecular FormulaC27H31N3O4S
Molecular Weight493.63 g/mol
Exact Mass493.20
IUPAC Name2-[N-(benzenesulfonyl)-3-methoxyanilino]-N-[1-(4-pyrrolidin-1-ylphenyl)ethyl]acetamide
SMILESCOc1cccc(N(CC(=O)NC(C)c2ccc(N3CCCC3)cc2)S(=O)(=O)c2ccccc2)c1
InChIInChI=1S/C27H31N3O4S/c1-21(22-13-15-23(16-14-22)29-17-6-7-18-29)28-27(31)20-30(24-9-8-10-25(19-24)34-2)35(32,33)26-11-4-3-5-12-26/h3-5,8-16,19,21H,6-7,17-18,20H2,1-2H3,(H,28,31)
InChIKeyNBYUFXYQXCSKLH-UHFFFAOYSA-N
XLogP4.37
TPSA78.95 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds9
Heavy Atoms35
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500493.63
LogP ≤ 54.37
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

2-[N-(benzenesulfonyl)-4-methoxyanilino]-N-[1-(4-piperidin-1-ylphenyl)ethyl]acetamide
CID 43892474
2-[N-(benzenesulfonyl)-3-methoxyanilino]-N-(1-phenylethyl)acetamide
CID 3139129
2-[N-(benzenesulfonyl)-3-methoxyanilino]-N-[(1R)-1-(4-methylphenyl)ethyl]acetamide
CID 92682371
2-[N-(benzenesulfonyl)-3-methoxyanilino]-N-[(1R)-1-(4-ethoxyphenyl)ethyl]acetamide
CID 30304253
2-(3-methyl-N-(4-methylphenyl)sulfonylanilino)-N-[1-(4-pyrrolidin-1-ylphenyl)ethyl]acetamide
CID 43893688
2-[N-(benzenesulfonyl)-3-methoxyanilino]-N-[1-(3,4-dimethoxyphenyl)ethyl]acetamide
CID 43876650
2-(N-(4-fluorophenyl)sulfonylanilino)-N-[1-(4-pyrrolidin-1-ylphenyl)ethyl]acetamide
CID 43898723
2-[N-(benzenesulfonyl)-4-methylanilino]-N-[1-(4-piperidin-1-ylphenyl)ethyl]acetamide
CID 43891952
2-[N-(benzenesulfonyl)-4-ethoxyanilino]-N-[1-(4-piperidin-1-ylphenyl)ethyl]acetamide
CID 43892552
2-[N-(benzenesulfonyl)-4-ethylanilino]-N-[1-(4-piperidin-1-ylphenyl)ethyl]acetamide
CID 43897263
2-[N-(benzenesulfonyl)-3-chloro-4-fluoroanilino]-N-[1-(4-piperidin-1-ylphenyl)ethyl]acetamide
CID 43899258
2-(3-bromo-N-(4-methylphenyl)sulfonylanilino)-N-[1-(4-piperidin-1-ylphenyl)ethyl]acetamide
CID 43894123

Frequently Asked Questions

What is the IUPAC name of 2-[N-(benzenesulfonyl)-3-methoxyanilino]-N-[1-(4-pyrrolidin-1-ylphenyl)ethyl]acetamide?
The IUPAC name of 2-[N-(benzenesulfonyl)-3-methoxyanilino]-N-[1-(4-pyrrolidin-1-ylphenyl)ethyl]acetamide (CID 43892446) is 2-[N-(benzenesulfonyl)-3-methoxyanilino]-N-[1-(4-pyrrolidin-1-ylphenyl)ethyl]acetamide.
What is the SMILES notation for 2-[N-(benzenesulfonyl)-3-methoxyanilino]-N-[1-(4-pyrrolidin-1-ylphenyl)ethyl]acetamide?
The canonical SMILES for 2-[N-(benzenesulfonyl)-3-methoxyanilino]-N-[1-(4-pyrrolidin-1-ylphenyl)ethyl]acetamide is COc1cccc(N(CC(=O)NC(C)c2ccc(N3CCCC3)cc2)S(=O)(=O)c2ccccc2)c1.
What is the InChIKey of 2-[N-(benzenesulfonyl)-3-methoxyanilino]-N-[1-(4-pyrrolidin-1-ylphenyl)ethyl]acetamide?
The InChIKey is NBYUFXYQXCSKLH-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H31N3O4S/c1-21(22-13-15-23(16-14-22)29-17-6-7-18-29)28-27(31)20-30(24-9-8-10-25(19-24)34-2)35(32,33)26-11-4-3-5-12-26/h3-5,8-16,19,21H,6-7,17-18,20H2,1-2H3,(H,28,31).
What are the key properties of 2-[N-(benzenesulfonyl)-3-methoxyanilino]-N-[1-(4-pyrrolidin-1-ylphenyl)ethyl]acetamide?
2-[N-(benzenesulfonyl)-3-methoxyanilino]-N-[1-(4-pyrrolidin-1-ylphenyl)ethyl]acetamide has a molecular weight of 493.63 g/mol, XLogP of 4.37, 9 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[N-(benzenesulfonyl)-3-methoxyanilino]-N-[1-(4-pyrrolidin-1-ylphenyl)ethyl]acetamide is sourced from PubChem (CID 43892446), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).