N-[3-[(1S,5R)-6-ethyl-3-[(2-hydroxy-1,3-dihydroinden-2-yl)methyl]-3-azabicyclo[3.1.0]hexan-6-yl]-4-fluorophenyl]cyclopropanesulfonamide

C26H31FN2O3S — CID 122552750

IUPACN-[3-[(1S,5R)-6-ethyl-3-[(2-hydroxy-1,3-dihydroinden-2-yl)methyl]-3-azabicyclo[3.1.0]hexan-6-yl]-4-fluorophenyl]cyclopropanesulfonamide
SMILESCCC1(c2cc(NS(=O)(=O)C3CC3)ccc2F)[C@@H]2CN(CC3(O)Cc4ccccc4C3)C[C@@H]21
InChIInChI=1S/C26H31FN2O3S/c1-2-26(21-11-19(7-10-24(21)27)28-33(31,32)20-8-9-20)22-14-29(15-23(22)26)16-25(30)12-17-5-3-4-6-18(17)13-25/h3-7,10-11,20,22-23,28,30H,2,8-9,12-16H2,1H3/t22-,23+,26?
InChIKeyJDUQMSFECPGQKS-XZQOPNAISA-N
MW470.61 g/mol
LogP3.47
Rot. Bonds7

About N-[3-[(1S,5R)-6-ethyl-3-[(2-hydroxy-1,3-dihydroinden-2-yl)methyl]-3-azabicyclo[3.1.0]hexan-6-yl]-4-fluorophenyl]cyclopropanesulfonamide

N-[3-[(1S,5R)-6-ethyl-3-[(2-hydroxy-1,3-dihydroinden-2-yl)methyl]-3-azabicyclo[3.1.0]hexan-6-yl]-4-fluorophenyl]cyclopropanesulfonamide (PubChem CID 122552750) has the molecular formula C26H31FN2O3S and a molecular weight of 470.61 g/mol. Its IUPAC name is N-[3-[(1S,5R)-6-ethyl-3-[(2-hydroxy-1,3-dihydroinden-2-yl)methyl]-3-azabicyclo[3.1.0]hexan-6-yl]-4-fluorophenyl]cyclopropanesulfonamide.

Molecular Properties

Compound NameN-[3-[(1S,5R)-6-ethyl-3-[(2-hydroxy-1,3-dihydroinden-2-yl)methyl]-3-azabicyclo[3.1.0]hexan-6-yl]-4-fluorophenyl]cyclopropanesulfonamide
PubChem CID122552750
Molecular FormulaC26H31FN2O3S
Molecular Weight470.61 g/mol
Exact Mass470.20
IUPAC NameN-[3-[(1S,5R)-6-ethyl-3-[(2-hydroxy-1,3-dihydroinden-2-yl)methyl]-3-azabicyclo[3.1.0]hexan-6-yl]-4-fluorophenyl]cyclopropanesulfonamide
SMILESCCC1(c2cc(NS(=O)(=O)C3CC3)ccc2F)[C@@H]2CN(CC3(O)Cc4ccccc4C3)C[C@@H]21
InChIInChI=1S/C26H31FN2O3S/c1-2-26(21-11-19(7-10-24(21)27)28-33(31,32)20-8-9-20)22-14-29(15-23(22)26)16-25(30)12-17-5-3-4-6-18(17)13-25/h3-7,10-11,20,22-23,28,30H,2,8-9,12-16H2,1H3/t22-,23+,26?
InChIKeyJDUQMSFECPGQKS-XZQOPNAISA-N
XLogP3.47
TPSA69.64 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500470.61
LogP ≤ 53.47
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of N-[3-[(1S,5R)-6-ethyl-3-[(2-hydroxy-1,3-dihydroinden-2-yl)methyl]-3-azabicyclo[3.1.0]hexan-6-yl]-4-fluorophenyl]cyclopropanesulfonamide?
The IUPAC name of N-[3-[(1S,5R)-6-ethyl-3-[(2-hydroxy-1,3-dihydroinden-2-yl)methyl]-3-azabicyclo[3.1.0]hexan-6-yl]-4-fluorophenyl]cyclopropanesulfonamide (CID 122552750) is N-[3-[(1S,5R)-6-ethyl-3-[(2-hydroxy-1,3-dihydroinden-2-yl)methyl]-3-azabicyclo[3.1.0]hexan-6-yl]-4-fluorophenyl]cyclopropanesulfonamide.
What is the SMILES notation for N-[3-[(1S,5R)-6-ethyl-3-[(2-hydroxy-1,3-dihydroinden-2-yl)methyl]-3-azabicyclo[3.1.0]hexan-6-yl]-4-fluorophenyl]cyclopropanesulfonamide?
The canonical SMILES for N-[3-[(1S,5R)-6-ethyl-3-[(2-hydroxy-1,3-dihydroinden-2-yl)methyl]-3-azabicyclo[3.1.0]hexan-6-yl]-4-fluorophenyl]cyclopropanesulfonamide is CCC1(c2cc(NS(=O)(=O)C3CC3)ccc2F)[C@@H]2CN(CC3(O)Cc4ccccc4C3)C[C@@H]21.
What is the InChIKey of N-[3-[(1S,5R)-6-ethyl-3-[(2-hydroxy-1,3-dihydroinden-2-yl)methyl]-3-azabicyclo[3.1.0]hexan-6-yl]-4-fluorophenyl]cyclopropanesulfonamide?
The InChIKey is JDUQMSFECPGQKS-XZQOPNAISA-N. The full InChI is InChI=1S/C26H31FN2O3S/c1-2-26(21-11-19(7-10-24(21)27)28-33(31,32)20-8-9-20)22-14-29(15-23(22)26)16-25(30)12-17-5-3-4-6-18(17)13-25/h3-7,10-11,20,22-23,28,30H,2,8-9,12-16H2,1H3/t22-,23+,26?.
What are the key properties of N-[3-[(1S,5R)-6-ethyl-3-[(2-hydroxy-1,3-dihydroinden-2-yl)methyl]-3-azabicyclo[3.1.0]hexan-6-yl]-4-fluorophenyl]cyclopropanesulfonamide?
N-[3-[(1S,5R)-6-ethyl-3-[(2-hydroxy-1,3-dihydroinden-2-yl)methyl]-3-azabicyclo[3.1.0]hexan-6-yl]-4-fluorophenyl]cyclopropanesulfonamide has a molecular weight of 470.61 g/mol, XLogP of 3.47, 7 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-[3-[(1S,5R)-6-ethyl-3-[(2-hydroxy-1,3-dihydroinden-2-yl)methyl]-3-azabicyclo[3.1.0]hexan-6-yl]-4-fluorophenyl]cyclopropanesulfonamide is sourced from PubChem (CID 122552750), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).