N-[4-[(1S,5R)-3-(2-methylimidazo[4,5-c]pyridin-3-yl)-8-azabicyclo[3.2.1]octan-8-yl]-2-phenylbutyl]benzenesulfonamide

C30H35N5O2S — CID 50943793

IUPACN-[4-[(1S,5R)-3-(2-methylimidazo[4,5-c]pyridin-3-yl)-8-azabicyclo[3.2.1]octan-8-yl]-2-phenylbutyl]benzenesulfonamide
SMILESCc1nc2ccncc2n1C1C[C@H]2CC[C@@H](C1)N2CCC(CNS(=O)(=O)c1ccccc1)c1ccccc1
InChIInChI=1S/C30H35N5O2S/c1-22-33-29-14-16-31-21-30(29)35(22)27-18-25-12-13-26(19-27)34(25)17-15-24(23-8-4-2-5-9-23)20-32-38(36,37)28-10-6-3-7-11-28/h2-11,14,16,21,24-27,32H,12-13,15,17-20H2,1H3/t24?,25-,26+,27?
InChIKeyKUYHSTQINAUJNF-LEFQXHIOSA-N
MW529.71 g/mol
LogP5.06
Rot. Bonds9

About N-[4-[(1S,5R)-3-(2-methylimidazo[4,5-c]pyridin-3-yl)-8-azabicyclo[3.2.1]octan-8-yl]-2-phenylbutyl]benzenesulfonamide

N-[4-[(1S,5R)-3-(2-methylimidazo[4,5-c]pyridin-3-yl)-8-azabicyclo[3.2.1]octan-8-yl]-2-phenylbutyl]benzenesulfonamide (PubChem CID 50943793) has the molecular formula C30H35N5O2S and a molecular weight of 529.71 g/mol. Its IUPAC name is N-[4-[(1S,5R)-3-(2-methylimidazo[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-(2-methylimidazo[4,5-c]pyridin-3-yl)-8-azabicyclo[3.2.1]octan-8-yl]-2-phenylbutyl]benzenesulfonamide
PubChem CID50943793
Molecular FormulaC30H35N5O2S
Molecular Weight529.71 g/mol
Exact Mass529.25
IUPAC NameN-[4-[(1S,5R)-3-(2-methylimidazo[4,5-c]pyridin-3-yl)-8-azabicyclo[3.2.1]octan-8-yl]-2-phenylbutyl]benzenesulfonamide
SMILESCc1nc2ccncc2n1C1C[C@H]2CC[C@@H](C1)N2CCC(CNS(=O)(=O)c1ccccc1)c1ccccc1
InChIInChI=1S/C30H35N5O2S/c1-22-33-29-14-16-31-21-30(29)35(22)27-18-25-12-13-26(19-27)34(25)17-15-24(23-8-4-2-5-9-23)20-32-38(36,37)28-10-6-3-7-11-28/h2-11,14,16,21,24-27,32H,12-13,15,17-20H2,1H3/t24?,25-,26+,27?
InChIKeyKUYHSTQINAUJNF-LEFQXHIOSA-N
XLogP5.06
TPSA80.12 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds9
Heavy Atoms38
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500529.71
LogP ≤ 55.06
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Analyze N-[4-[(1S,5R)-3-(2-methylimidazo[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-(2-methylimidazo[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-(2-methylimidazo[4,5-c]pyridin-3-yl)-8-azabicyclo[3.2.1]octan-8-yl]-2-phenylbutyl]benzenesulfonamide (CID 50943793) is N-[4-[(1S,5R)-3-(2-methylimidazo[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-(2-methylimidazo[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-(2-methylimidazo[4,5-c]pyridin-3-yl)-8-azabicyclo[3.2.1]octan-8-yl]-2-phenylbutyl]benzenesulfonamide is Cc1nc2ccncc2n1C1C[C@H]2CC[C@@H](C1)N2CCC(CNS(=O)(=O)c1ccccc1)c1ccccc1.
What is the InChIKey of N-[4-[(1S,5R)-3-(2-methylimidazo[4,5-c]pyridin-3-yl)-8-azabicyclo[3.2.1]octan-8-yl]-2-phenylbutyl]benzenesulfonamide?
The InChIKey is KUYHSTQINAUJNF-LEFQXHIOSA-N. The full InChI is InChI=1S/C30H35N5O2S/c1-22-33-29-14-16-31-21-30(29)35(22)27-18-25-12-13-26(19-27)34(25)17-15-24(23-8-4-2-5-9-23)20-32-38(36,37)28-10-6-3-7-11-28/h2-11,14,16,21,24-27,32H,12-13,15,17-20H2,1H3/t24?,25-,26+,27?.
What are the key properties of N-[4-[(1S,5R)-3-(2-methylimidazo[4,5-c]pyridin-3-yl)-8-azabicyclo[3.2.1]octan-8-yl]-2-phenylbutyl]benzenesulfonamide?
N-[4-[(1S,5R)-3-(2-methylimidazo[4,5-c]pyridin-3-yl)-8-azabicyclo[3.2.1]octan-8-yl]-2-phenylbutyl]benzenesulfonamide has a molecular weight of 529.71 g/mol, XLogP of 5.06, 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-(2-methylimidazo[4,5-c]pyridin-3-yl)-8-azabicyclo[3.2.1]octan-8-yl]-2-phenylbutyl]benzenesulfonamide is sourced from PubChem (CID 50943793), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).