N-[4-[(1S,5R)-3-(5-acetyl-2-methyl-6,7-dihydro-4H-imidazo[4,5-c]pyridin-3-yl)-8-azabicyclo[3.2.1]octan-8-yl]-2-phenylbutyl]benzenesulfonamide

C32H41N5O3S — CID 50942803

IUPACN-[4-[(1S,5R)-3-(5-acetyl-2-methyl-6,7-dihydro-4H-imidazo[4,5-c]pyridin-3-yl)-8-azabicyclo[3.2.1]octan-8-yl]-2-phenylbutyl]benzenesulfonamide
SMILESCC(=O)N1CCc2nc(C)n(C3C[C@H]4CC[C@@H](C3)N4CCC(CNS(=O)(=O)c3ccccc3)c3ccccc3)c2C1
InChIInChI=1S/C32H41N5O3S/c1-23-34-31-16-17-35(24(2)38)22-32(31)37(23)29-19-27-13-14-28(20-29)36(27)18-15-26(25-9-5-3-6-10-25)21-33-41(39,40)30-11-7-4-8-12-30/h3-12,26-29,33H,13-22H2,1-2H3/t26?,27-,28+,29?
InChIKeyLKWMJYRYMBSDDR-NVOLTIRNSA-N
MW575.78 g/mol
LogP4.42
Rot. Bonds9

About N-[4-[(1S,5R)-3-(5-acetyl-2-methyl-6,7-dihydro-4H-imidazo[4,5-c]pyridin-3-yl)-8-azabicyclo[3.2.1]octan-8-yl]-2-phenylbutyl]benzenesulfonamide

N-[4-[(1S,5R)-3-(5-acetyl-2-methyl-6,7-dihydro-4H-imidazo[4,5-c]pyridin-3-yl)-8-azabicyclo[3.2.1]octan-8-yl]-2-phenylbutyl]benzenesulfonamide (PubChem CID 50942803) has the molecular formula C32H41N5O3S and a molecular weight of 575.78 g/mol. Its IUPAC name is N-[4-[(1S,5R)-3-(5-acetyl-2-methyl-6,7-dihydro-4H-imidazo[4,5-c]pyridin-3-yl)-8-azabicyclo[3.2.1]octan-8-yl]-2-phenylbutyl]benzenesulfonamide.

Molecular Properties

Compound NameN-[4-[(1S,5R)-3-(5-acetyl-2-methyl-6,7-dihydro-4H-imidazo[4,5-c]pyridin-3-yl)-8-azabicyclo[3.2.1]octan-8-yl]-2-phenylbutyl]benzenesulfonamide
PubChem CID50942803
Molecular FormulaC32H41N5O3S
Molecular Weight575.78 g/mol
Exact Mass575.29
IUPAC NameN-[4-[(1S,5R)-3-(5-acetyl-2-methyl-6,7-dihydro-4H-imidazo[4,5-c]pyridin-3-yl)-8-azabicyclo[3.2.1]octan-8-yl]-2-phenylbutyl]benzenesulfonamide
SMILESCC(=O)N1CCc2nc(C)n(C3C[C@H]4CC[C@@H](C3)N4CCC(CNS(=O)(=O)c3ccccc3)c3ccccc3)c2C1
InChIInChI=1S/C32H41N5O3S/c1-23-34-31-16-17-35(24(2)38)22-32(31)37(23)29-19-27-13-14-28(20-29)36(27)18-15-26(25-9-5-3-6-10-25)21-33-41(39,40)30-11-7-4-8-12-30/h3-12,26-29,33H,13-22H2,1-2H3/t26?,27-,28+,29?
InChIKeyLKWMJYRYMBSDDR-NVOLTIRNSA-N
XLogP4.42
TPSA87.54 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds9
Heavy Atoms41
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500575.78
LogP ≤ 54.42
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Analyze N-[4-[(1S,5R)-3-(5-acetyl-2-methyl-6,7-dihydro-4H-imidazo[4,5-c]pyridin-3-yl)-8-azabicyclo[3.2.1]octan-8-yl]-2-phenylbutyl]benzenesulfonamide with MolForge

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Frequently Asked Questions

What is the IUPAC name of N-[4-[(1S,5R)-3-(5-acetyl-2-methyl-6,7-dihydro-4H-imidazo[4,5-c]pyridin-3-yl)-8-azabicyclo[3.2.1]octan-8-yl]-2-phenylbutyl]benzenesulfonamide?
The IUPAC name of N-[4-[(1S,5R)-3-(5-acetyl-2-methyl-6,7-dihydro-4H-imidazo[4,5-c]pyridin-3-yl)-8-azabicyclo[3.2.1]octan-8-yl]-2-phenylbutyl]benzenesulfonamide (CID 50942803) is N-[4-[(1S,5R)-3-(5-acetyl-2-methyl-6,7-dihydro-4H-imidazo[4,5-c]pyridin-3-yl)-8-azabicyclo[3.2.1]octan-8-yl]-2-phenylbutyl]benzenesulfonamide.
What is the SMILES notation for N-[4-[(1S,5R)-3-(5-acetyl-2-methyl-6,7-dihydro-4H-imidazo[4,5-c]pyridin-3-yl)-8-azabicyclo[3.2.1]octan-8-yl]-2-phenylbutyl]benzenesulfonamide?
The canonical SMILES for N-[4-[(1S,5R)-3-(5-acetyl-2-methyl-6,7-dihydro-4H-imidazo[4,5-c]pyridin-3-yl)-8-azabicyclo[3.2.1]octan-8-yl]-2-phenylbutyl]benzenesulfonamide is CC(=O)N1CCc2nc(C)n(C3C[C@H]4CC[C@@H](C3)N4CCC(CNS(=O)(=O)c3ccccc3)c3ccccc3)c2C1.
What is the InChIKey of N-[4-[(1S,5R)-3-(5-acetyl-2-methyl-6,7-dihydro-4H-imidazo[4,5-c]pyridin-3-yl)-8-azabicyclo[3.2.1]octan-8-yl]-2-phenylbutyl]benzenesulfonamide?
The InChIKey is LKWMJYRYMBSDDR-NVOLTIRNSA-N. The full InChI is InChI=1S/C32H41N5O3S/c1-23-34-31-16-17-35(24(2)38)22-32(31)37(23)29-19-27-13-14-28(20-29)36(27)18-15-26(25-9-5-3-6-10-25)21-33-41(39,40)30-11-7-4-8-12-30/h3-12,26-29,33H,13-22H2,1-2H3/t26?,27-,28+,29?.
What are the key properties of N-[4-[(1S,5R)-3-(5-acetyl-2-methyl-6,7-dihydro-4H-imidazo[4,5-c]pyridin-3-yl)-8-azabicyclo[3.2.1]octan-8-yl]-2-phenylbutyl]benzenesulfonamide?
N-[4-[(1S,5R)-3-(5-acetyl-2-methyl-6,7-dihydro-4H-imidazo[4,5-c]pyridin-3-yl)-8-azabicyclo[3.2.1]octan-8-yl]-2-phenylbutyl]benzenesulfonamide has a molecular weight of 575.78 g/mol, XLogP of 4.42, 9 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-[4-[(1S,5R)-3-(5-acetyl-2-methyl-6,7-dihydro-4H-imidazo[4,5-c]pyridin-3-yl)-8-azabicyclo[3.2.1]octan-8-yl]-2-phenylbutyl]benzenesulfonamide is sourced from PubChem (CID 50942803), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).