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

C27H34N2O3S — CID 122552741

IUPACN-[3-[(1R,5S)-6-ethyl-3-[(2-methoxy-1,3-dihydroinden-2-yl)methyl]-3-azabicyclo[3.1.0]hexan-6-yl]phenyl]cyclopropanesulfonamide
SMILESCCC1(c2cccc(NS(=O)(=O)C3CC3)c2)[C@@H]2CN(CC3(OC)Cc4ccccc4C3)C[C@@H]21
InChIInChI=1S/C27H34N2O3S/c1-3-27(21-9-6-10-22(13-21)28-33(30,31)23-11-12-23)24-16-29(17-25(24)27)18-26(32-2)14-19-7-4-5-8-20(19)15-26/h4-10,13,23-25,28H,3,11-12,14-18H2,1-2H3/t24-,25+,27?
InChIKeyMYJXOJJBCINAIA-YHQISMHQSA-N
MW466.65 g/mol
LogP3.98
Rot. Bonds8

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

N-[3-[(1R,5S)-6-ethyl-3-[(2-methoxy-1,3-dihydroinden-2-yl)methyl]-3-azabicyclo[3.1.0]hexan-6-yl]phenyl]cyclopropanesulfonamide (PubChem CID 122552741) has the molecular formula C27H34N2O3S and a molecular weight of 466.65 g/mol. Its IUPAC name is N-[3-[(1R,5S)-6-ethyl-3-[(2-methoxy-1,3-dihydroinden-2-yl)methyl]-3-azabicyclo[3.1.0]hexan-6-yl]phenyl]cyclopropanesulfonamide.

Molecular Properties

Compound NameN-[3-[(1R,5S)-6-ethyl-3-[(2-methoxy-1,3-dihydroinden-2-yl)methyl]-3-azabicyclo[3.1.0]hexan-6-yl]phenyl]cyclopropanesulfonamide
PubChem CID122552741
Molecular FormulaC27H34N2O3S
Molecular Weight466.65 g/mol
Exact Mass466.23
IUPAC NameN-[3-[(1R,5S)-6-ethyl-3-[(2-methoxy-1,3-dihydroinden-2-yl)methyl]-3-azabicyclo[3.1.0]hexan-6-yl]phenyl]cyclopropanesulfonamide
SMILESCCC1(c2cccc(NS(=O)(=O)C3CC3)c2)[C@@H]2CN(CC3(OC)Cc4ccccc4C3)C[C@@H]21
InChIInChI=1S/C27H34N2O3S/c1-3-27(21-9-6-10-22(13-21)28-33(30,31)23-11-12-23)24-16-29(17-25(24)27)18-26(32-2)14-19-7-4-5-8-20(19)15-26/h4-10,13,23-25,28H,3,11-12,14-18H2,1-2H3/t24-,25+,27?
InChIKeyMYJXOJJBCINAIA-YHQISMHQSA-N
XLogP3.98
TPSA58.64 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500466.65
LogP ≤ 53.98
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of N-[3-[(1R,5S)-6-ethyl-3-[(2-methoxy-1,3-dihydroinden-2-yl)methyl]-3-azabicyclo[3.1.0]hexan-6-yl]phenyl]cyclopropanesulfonamide?
The IUPAC name of N-[3-[(1R,5S)-6-ethyl-3-[(2-methoxy-1,3-dihydroinden-2-yl)methyl]-3-azabicyclo[3.1.0]hexan-6-yl]phenyl]cyclopropanesulfonamide (CID 122552741) is N-[3-[(1R,5S)-6-ethyl-3-[(2-methoxy-1,3-dihydroinden-2-yl)methyl]-3-azabicyclo[3.1.0]hexan-6-yl]phenyl]cyclopropanesulfonamide.
What is the SMILES notation for N-[3-[(1R,5S)-6-ethyl-3-[(2-methoxy-1,3-dihydroinden-2-yl)methyl]-3-azabicyclo[3.1.0]hexan-6-yl]phenyl]cyclopropanesulfonamide?
The canonical SMILES for N-[3-[(1R,5S)-6-ethyl-3-[(2-methoxy-1,3-dihydroinden-2-yl)methyl]-3-azabicyclo[3.1.0]hexan-6-yl]phenyl]cyclopropanesulfonamide is CCC1(c2cccc(NS(=O)(=O)C3CC3)c2)[C@@H]2CN(CC3(OC)Cc4ccccc4C3)C[C@@H]21.
What is the InChIKey of N-[3-[(1R,5S)-6-ethyl-3-[(2-methoxy-1,3-dihydroinden-2-yl)methyl]-3-azabicyclo[3.1.0]hexan-6-yl]phenyl]cyclopropanesulfonamide?
The InChIKey is MYJXOJJBCINAIA-YHQISMHQSA-N. The full InChI is InChI=1S/C27H34N2O3S/c1-3-27(21-9-6-10-22(13-21)28-33(30,31)23-11-12-23)24-16-29(17-25(24)27)18-26(32-2)14-19-7-4-5-8-20(19)15-26/h4-10,13,23-25,28H,3,11-12,14-18H2,1-2H3/t24-,25+,27?.
What are the key properties of N-[3-[(1R,5S)-6-ethyl-3-[(2-methoxy-1,3-dihydroinden-2-yl)methyl]-3-azabicyclo[3.1.0]hexan-6-yl]phenyl]cyclopropanesulfonamide?
N-[3-[(1R,5S)-6-ethyl-3-[(2-methoxy-1,3-dihydroinden-2-yl)methyl]-3-azabicyclo[3.1.0]hexan-6-yl]phenyl]cyclopropanesulfonamide has a molecular weight of 466.65 g/mol, XLogP of 3.98, 8 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-[3-[(1R,5S)-6-ethyl-3-[(2-methoxy-1,3-dihydroinden-2-yl)methyl]-3-azabicyclo[3.1.0]hexan-6-yl]phenyl]cyclopropanesulfonamide is sourced from PubChem (CID 122552741), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).