N-tert-butyl-N-[1-(2,2-dioxo-1,3-dihydro-2-benzothiophen-5-yl)-3-phenylbutoxy]-2-methyl-1-phenylpropan-1-amine

C32H41NO3S — CID 59801505

IUPACN-tert-butyl-N-[1-(2,2-dioxo-1,3-dihydro-2-benzothiophen-5-yl)-3-phenylbutoxy]-2-methyl-1-phenylpropan-1-amine
SMILESCC(CC(ON(C(c1ccccc1)C(C)C)C(C)(C)C)c1ccc2c(c1)CS(=O)(=O)C2)c1ccccc1
InChIInChI=1S/C32H41NO3S/c1-23(2)31(26-15-11-8-12-16-26)33(32(4,5)6)36-30(19-24(3)25-13-9-7-10-14-25)27-17-18-28-21-37(34,35)22-29(28)20-27/h7-18,20,23-24,30-31H,19,21-22H2,1-6H3
InChIKeyJTUMRIZRGUYAGH-UHFFFAOYSA-N
MW519.75 g/mol
LogP7.78
Rot. Bonds9

About N-tert-butyl-N-[1-(2,2-dioxo-1,3-dihydro-2-benzothiophen-5-yl)-3-phenylbutoxy]-2-methyl-1-phenylpropan-1-amine

N-tert-butyl-N-[1-(2,2-dioxo-1,3-dihydro-2-benzothiophen-5-yl)-3-phenylbutoxy]-2-methyl-1-phenylpropan-1-amine (PubChem CID 59801505) has the molecular formula C32H41NO3S and a molecular weight of 519.75 g/mol. Its IUPAC name is N-tert-butyl-N-[1-(2,2-dioxo-1,3-dihydro-2-benzothiophen-5-yl)-3-phenylbutoxy]-2-methyl-1-phenylpropan-1-amine.

Molecular Properties

Compound NameN-tert-butyl-N-[1-(2,2-dioxo-1,3-dihydro-2-benzothiophen-5-yl)-3-phenylbutoxy]-2-methyl-1-phenylpropan-1-amine
PubChem CID59801505
Molecular FormulaC32H41NO3S
Molecular Weight519.75 g/mol
Exact Mass519.28
IUPAC NameN-tert-butyl-N-[1-(2,2-dioxo-1,3-dihydro-2-benzothiophen-5-yl)-3-phenylbutoxy]-2-methyl-1-phenylpropan-1-amine
SMILESCC(CC(ON(C(c1ccccc1)C(C)C)C(C)(C)C)c1ccc2c(c1)CS(=O)(=O)C2)c1ccccc1
InChIInChI=1S/C32H41NO3S/c1-23(2)31(26-15-11-8-12-16-26)33(32(4,5)6)36-30(19-24(3)25-13-9-7-10-14-25)27-17-18-28-21-37(34,35)22-29(28)20-27/h7-18,20,23-24,30-31H,19,21-22H2,1-6H3
InChIKeyJTUMRIZRGUYAGH-UHFFFAOYSA-N
XLogP7.78
TPSA46.61 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds9
Heavy Atoms37
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500519.75
LogP ≤ 57.78
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of N-tert-butyl-N-[1-(2,2-dioxo-1,3-dihydro-2-benzothiophen-5-yl)-3-phenylbutoxy]-2-methyl-1-phenylpropan-1-amine?
The IUPAC name of N-tert-butyl-N-[1-(2,2-dioxo-1,3-dihydro-2-benzothiophen-5-yl)-3-phenylbutoxy]-2-methyl-1-phenylpropan-1-amine (CID 59801505) is N-tert-butyl-N-[1-(2,2-dioxo-1,3-dihydro-2-benzothiophen-5-yl)-3-phenylbutoxy]-2-methyl-1-phenylpropan-1-amine.
What is the SMILES notation for N-tert-butyl-N-[1-(2,2-dioxo-1,3-dihydro-2-benzothiophen-5-yl)-3-phenylbutoxy]-2-methyl-1-phenylpropan-1-amine?
The canonical SMILES for N-tert-butyl-N-[1-(2,2-dioxo-1,3-dihydro-2-benzothiophen-5-yl)-3-phenylbutoxy]-2-methyl-1-phenylpropan-1-amine is CC(CC(ON(C(c1ccccc1)C(C)C)C(C)(C)C)c1ccc2c(c1)CS(=O)(=O)C2)c1ccccc1.
What is the InChIKey of N-tert-butyl-N-[1-(2,2-dioxo-1,3-dihydro-2-benzothiophen-5-yl)-3-phenylbutoxy]-2-methyl-1-phenylpropan-1-amine?
The InChIKey is JTUMRIZRGUYAGH-UHFFFAOYSA-N. The full InChI is InChI=1S/C32H41NO3S/c1-23(2)31(26-15-11-8-12-16-26)33(32(4,5)6)36-30(19-24(3)25-13-9-7-10-14-25)27-17-18-28-21-37(34,35)22-29(28)20-27/h7-18,20,23-24,30-31H,19,21-22H2,1-6H3.
What are the key properties of N-tert-butyl-N-[1-(2,2-dioxo-1,3-dihydro-2-benzothiophen-5-yl)-3-phenylbutoxy]-2-methyl-1-phenylpropan-1-amine?
N-tert-butyl-N-[1-(2,2-dioxo-1,3-dihydro-2-benzothiophen-5-yl)-3-phenylbutoxy]-2-methyl-1-phenylpropan-1-amine has a molecular weight of 519.75 g/mol, XLogP of 7.78, 9 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-tert-butyl-N-[1-(2,2-dioxo-1,3-dihydro-2-benzothiophen-5-yl)-3-phenylbutoxy]-2-methyl-1-phenylpropan-1-amine is sourced from PubChem (CID 59801505), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).