N-[3-[3-[3-(2-amino-1,3-dihydroinden-2-yl)propyl]-6-ethyl-3-azabicyclo[3.1.0]hexan-6-yl]phenyl]methanesulfonamide

C26H35N3O2S — CID 22139935

IUPACN-[3-[3-[3-(2-amino-1,3-dihydroinden-2-yl)propyl]-6-ethyl-3-azabicyclo[3.1.0]hexan-6-yl]phenyl]methanesulfonamide
SMILESCCC1(c2cccc(NS(C)(=O)=O)c2)C2CN(CCCC3(N)Cc4ccccc4C3)CC21
InChIInChI=1S/C26H35N3O2S/c1-3-26(21-10-6-11-22(14-21)28-32(2,30)31)23-17-29(18-24(23)26)13-7-12-25(27)15-19-8-4-5-9-20(19)16-25/h4-6,8-11,14,23-24,28H,3,7,12-13,15-18,27H2,1-2H3
InChIKeyULZDYOCECMMEJK-UHFFFAOYSA-N
MW453.65 g/mol
LogP3.54
Rot. Bonds8

About N-[3-[3-[3-(2-amino-1,3-dihydroinden-2-yl)propyl]-6-ethyl-3-azabicyclo[3.1.0]hexan-6-yl]phenyl]methanesulfonamide

N-[3-[3-[3-(2-amino-1,3-dihydroinden-2-yl)propyl]-6-ethyl-3-azabicyclo[3.1.0]hexan-6-yl]phenyl]methanesulfonamide (PubChem CID 22139935) has the molecular formula C26H35N3O2S and a molecular weight of 453.65 g/mol. Its IUPAC name is N-[3-[3-[3-(2-amino-1,3-dihydroinden-2-yl)propyl]-6-ethyl-3-azabicyclo[3.1.0]hexan-6-yl]phenyl]methanesulfonamide.

Molecular Properties

Compound NameN-[3-[3-[3-(2-amino-1,3-dihydroinden-2-yl)propyl]-6-ethyl-3-azabicyclo[3.1.0]hexan-6-yl]phenyl]methanesulfonamide
PubChem CID22139935
Molecular FormulaC26H35N3O2S
Molecular Weight453.65 g/mol
Exact Mass453.24
IUPAC NameN-[3-[3-[3-(2-amino-1,3-dihydroinden-2-yl)propyl]-6-ethyl-3-azabicyclo[3.1.0]hexan-6-yl]phenyl]methanesulfonamide
SMILESCCC1(c2cccc(NS(C)(=O)=O)c2)C2CN(CCCC3(N)Cc4ccccc4C3)CC21
InChIInChI=1S/C26H35N3O2S/c1-3-26(21-10-6-11-22(14-21)28-32(2,30)31)23-17-29(18-24(23)26)13-7-12-25(27)15-19-8-4-5-9-20(19)16-25/h4-6,8-11,14,23-24,28H,3,7,12-13,15-18,27H2,1-2H3
InChIKeyULZDYOCECMMEJK-UHFFFAOYSA-N
XLogP3.54
TPSA75.43 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500453.65
LogP ≤ 53.54
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of N-[3-[3-[3-(2-amino-1,3-dihydroinden-2-yl)propyl]-6-ethyl-3-azabicyclo[3.1.0]hexan-6-yl]phenyl]methanesulfonamide?
The IUPAC name of N-[3-[3-[3-(2-amino-1,3-dihydroinden-2-yl)propyl]-6-ethyl-3-azabicyclo[3.1.0]hexan-6-yl]phenyl]methanesulfonamide (CID 22139935) is N-[3-[3-[3-(2-amino-1,3-dihydroinden-2-yl)propyl]-6-ethyl-3-azabicyclo[3.1.0]hexan-6-yl]phenyl]methanesulfonamide.
What is the SMILES notation for N-[3-[3-[3-(2-amino-1,3-dihydroinden-2-yl)propyl]-6-ethyl-3-azabicyclo[3.1.0]hexan-6-yl]phenyl]methanesulfonamide?
The canonical SMILES for N-[3-[3-[3-(2-amino-1,3-dihydroinden-2-yl)propyl]-6-ethyl-3-azabicyclo[3.1.0]hexan-6-yl]phenyl]methanesulfonamide is CCC1(c2cccc(NS(C)(=O)=O)c2)C2CN(CCCC3(N)Cc4ccccc4C3)CC21.
What is the InChIKey of N-[3-[3-[3-(2-amino-1,3-dihydroinden-2-yl)propyl]-6-ethyl-3-azabicyclo[3.1.0]hexan-6-yl]phenyl]methanesulfonamide?
The InChIKey is ULZDYOCECMMEJK-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H35N3O2S/c1-3-26(21-10-6-11-22(14-21)28-32(2,30)31)23-17-29(18-24(23)26)13-7-12-25(27)15-19-8-4-5-9-20(19)16-25/h4-6,8-11,14,23-24,28H,3,7,12-13,15-18,27H2,1-2H3.
What are the key properties of N-[3-[3-[3-(2-amino-1,3-dihydroinden-2-yl)propyl]-6-ethyl-3-azabicyclo[3.1.0]hexan-6-yl]phenyl]methanesulfonamide?
N-[3-[3-[3-(2-amino-1,3-dihydroinden-2-yl)propyl]-6-ethyl-3-azabicyclo[3.1.0]hexan-6-yl]phenyl]methanesulfonamide has a molecular weight of 453.65 g/mol, XLogP of 3.54, 8 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-[3-[3-[3-(2-amino-1,3-dihydroinden-2-yl)propyl]-6-ethyl-3-azabicyclo[3.1.0]hexan-6-yl]phenyl]methanesulfonamide is sourced from PubChem (CID 22139935), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).