N-[4-(4-aminophenyl)-2-oxobutyl]-2-(benzylsulfonylmethyl)-4-pyridin-4-ylbutanamide

C27H31N3O4S — CID 157410038

IUPACN-[4-(4-aminophenyl)-2-oxobutyl]-2-(benzylsulfonylmethyl)-4-pyridin-4-ylbutanamide
SMILESNc1ccc(CCC(=O)CNC(=O)C(CCc2ccncc2)CS(=O)(=O)Cc2ccccc2)cc1
InChIInChI=1S/C27H31N3O4S/c28-25-11-7-21(8-12-25)9-13-26(31)18-30-27(32)24(10-6-22-14-16-29-17-15-22)20-35(33,34)19-23-4-2-1-3-5-23/h1-5,7-8,11-12,14-17,24H,6,9-10,13,18-20,28H2,(H,30,32)
InChIKeyLQAQPZXVXIVZOT-UHFFFAOYSA-N
MW493.63 g/mol
LogP3.15
Rot. Bonds13

About N-[4-(4-aminophenyl)-2-oxobutyl]-2-(benzylsulfonylmethyl)-4-pyridin-4-ylbutanamide

N-[4-(4-aminophenyl)-2-oxobutyl]-2-(benzylsulfonylmethyl)-4-pyridin-4-ylbutanamide (PubChem CID 157410038) has the molecular formula C27H31N3O4S and a molecular weight of 493.63 g/mol. Its IUPAC name is N-[4-(4-aminophenyl)-2-oxobutyl]-2-(benzylsulfonylmethyl)-4-pyridin-4-ylbutanamide.

Molecular Properties

Compound NameN-[4-(4-aminophenyl)-2-oxobutyl]-2-(benzylsulfonylmethyl)-4-pyridin-4-ylbutanamide
PubChem CID157410038
Molecular FormulaC27H31N3O4S
Molecular Weight493.63 g/mol
Exact Mass493.20
IUPAC NameN-[4-(4-aminophenyl)-2-oxobutyl]-2-(benzylsulfonylmethyl)-4-pyridin-4-ylbutanamide
SMILESNc1ccc(CCC(=O)CNC(=O)C(CCc2ccncc2)CS(=O)(=O)Cc2ccccc2)cc1
InChIInChI=1S/C27H31N3O4S/c28-25-11-7-21(8-12-25)9-13-26(31)18-30-27(32)24(10-6-22-14-16-29-17-15-22)20-35(33,34)19-23-4-2-1-3-5-23/h1-5,7-8,11-12,14-17,24H,6,9-10,13,18-20,28H2,(H,30,32)
InChIKeyLQAQPZXVXIVZOT-UHFFFAOYSA-N
XLogP3.15
TPSA119.22 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds13
Heavy Atoms35
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500493.63
LogP ≤ 53.15
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'anil_no_alk(40)', 'substructure': 'N/A'}, {'alert_name': 'aniline', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of N-[4-(4-aminophenyl)-2-oxobutyl]-2-(benzylsulfonylmethyl)-4-pyridin-4-ylbutanamide?
The IUPAC name of N-[4-(4-aminophenyl)-2-oxobutyl]-2-(benzylsulfonylmethyl)-4-pyridin-4-ylbutanamide (CID 157410038) is N-[4-(4-aminophenyl)-2-oxobutyl]-2-(benzylsulfonylmethyl)-4-pyridin-4-ylbutanamide.
What is the SMILES notation for N-[4-(4-aminophenyl)-2-oxobutyl]-2-(benzylsulfonylmethyl)-4-pyridin-4-ylbutanamide?
The canonical SMILES for N-[4-(4-aminophenyl)-2-oxobutyl]-2-(benzylsulfonylmethyl)-4-pyridin-4-ylbutanamide is Nc1ccc(CCC(=O)CNC(=O)C(CCc2ccncc2)CS(=O)(=O)Cc2ccccc2)cc1.
What is the InChIKey of N-[4-(4-aminophenyl)-2-oxobutyl]-2-(benzylsulfonylmethyl)-4-pyridin-4-ylbutanamide?
The InChIKey is LQAQPZXVXIVZOT-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H31N3O4S/c28-25-11-7-21(8-12-25)9-13-26(31)18-30-27(32)24(10-6-22-14-16-29-17-15-22)20-35(33,34)19-23-4-2-1-3-5-23/h1-5,7-8,11-12,14-17,24H,6,9-10,13,18-20,28H2,(H,30,32).
What are the key properties of N-[4-(4-aminophenyl)-2-oxobutyl]-2-(benzylsulfonylmethyl)-4-pyridin-4-ylbutanamide?
N-[4-(4-aminophenyl)-2-oxobutyl]-2-(benzylsulfonylmethyl)-4-pyridin-4-ylbutanamide has a molecular weight of 493.63 g/mol, XLogP of 3.15, 13 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-[4-(4-aminophenyl)-2-oxobutyl]-2-(benzylsulfonylmethyl)-4-pyridin-4-ylbutanamide is sourced from PubChem (CID 157410038), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).