N-[3-[6-ethyl-3-[(2-methoxy-1,3-dihydroinden-2-yl)methyl]-3-azabicyclo[3.1.0]hexan-6-yl]-4-fluorophenyl]cyclopropanesulfonamide;hydrochloride

C27H34ClFN2O3S — CID 140742828

IUPACN-[3-[6-ethyl-3-[(2-methoxy-1,3-dihydroinden-2-yl)methyl]-3-azabicyclo[3.1.0]hexan-6-yl]-4-fluorophenyl]cyclopropanesulfonamide;hydrochloride
SMILESCCC1(c2cc(NS(=O)(=O)C3CC3)ccc2F)C2CN(CC3(OC)Cc4ccccc4C3)CC21.Cl
InChIInChI=1S/C27H33FN2O3S.ClH/c1-3-27(22-12-20(8-11-25(22)28)29-34(31,32)21-9-10-21)23-15-30(16-24(23)27)17-26(33-2)13-18-6-4-5-7-19(18)14-26;/h4-8,11-12,21,23-24,29H,3,9-10,13-17H2,1-2H3;1H
InChIKeyAVCAFONCXHABLW-UHFFFAOYSA-N
MW521.10 g/mol
LogP4.55
Rot. Bonds8

About N-[3-[6-ethyl-3-[(2-methoxy-1,3-dihydroinden-2-yl)methyl]-3-azabicyclo[3.1.0]hexan-6-yl]-4-fluorophenyl]cyclopropanesulfonamide;hydrochloride

N-[3-[6-ethyl-3-[(2-methoxy-1,3-dihydroinden-2-yl)methyl]-3-azabicyclo[3.1.0]hexan-6-yl]-4-fluorophenyl]cyclopropanesulfonamide;hydrochloride (PubChem CID 140742828) has the molecular formula C27H34ClFN2O3S and a molecular weight of 521.10 g/mol. Its IUPAC name is N-[3-[6-ethyl-3-[(2-methoxy-1,3-dihydroinden-2-yl)methyl]-3-azabicyclo[3.1.0]hexan-6-yl]-4-fluorophenyl]cyclopropanesulfonamide;hydrochloride.

Molecular Properties

Compound NameN-[3-[6-ethyl-3-[(2-methoxy-1,3-dihydroinden-2-yl)methyl]-3-azabicyclo[3.1.0]hexan-6-yl]-4-fluorophenyl]cyclopropanesulfonamide;hydrochloride
PubChem CID140742828
Molecular FormulaC27H34ClFN2O3S
Molecular Weight521.10 g/mol
Exact Mass520.20
IUPAC NameN-[3-[6-ethyl-3-[(2-methoxy-1,3-dihydroinden-2-yl)methyl]-3-azabicyclo[3.1.0]hexan-6-yl]-4-fluorophenyl]cyclopropanesulfonamide;hydrochloride
SMILESCCC1(c2cc(NS(=O)(=O)C3CC3)ccc2F)C2CN(CC3(OC)Cc4ccccc4C3)CC21.Cl
InChIInChI=1S/C27H33FN2O3S.ClH/c1-3-27(22-12-20(8-11-25(22)28)29-34(31,32)21-9-10-21)23-15-30(16-24(23)27)17-26(33-2)13-18-6-4-5-7-19(18)14-26;/h4-8,11-12,21,23-24,29H,3,9-10,13-17H2,1-2H3;1H
InChIKeyAVCAFONCXHABLW-UHFFFAOYSA-N
XLogP4.55
TPSA58.64 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms35
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500521.10
LogP ≤ 54.55
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Analyze N-[3-[6-ethyl-3-[(2-methoxy-1,3-dihydroinden-2-yl)methyl]-3-azabicyclo[3.1.0]hexan-6-yl]-4-fluorophenyl]cyclopropanesulfonamide;hydrochloride with MolForge

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Frequently Asked Questions

What is the IUPAC name of N-[3-[6-ethyl-3-[(2-methoxy-1,3-dihydroinden-2-yl)methyl]-3-azabicyclo[3.1.0]hexan-6-yl]-4-fluorophenyl]cyclopropanesulfonamide;hydrochloride?
The IUPAC name of N-[3-[6-ethyl-3-[(2-methoxy-1,3-dihydroinden-2-yl)methyl]-3-azabicyclo[3.1.0]hexan-6-yl]-4-fluorophenyl]cyclopropanesulfonamide;hydrochloride (CID 140742828) is N-[3-[6-ethyl-3-[(2-methoxy-1,3-dihydroinden-2-yl)methyl]-3-azabicyclo[3.1.0]hexan-6-yl]-4-fluorophenyl]cyclopropanesulfonamide;hydrochloride.
What is the SMILES notation for N-[3-[6-ethyl-3-[(2-methoxy-1,3-dihydroinden-2-yl)methyl]-3-azabicyclo[3.1.0]hexan-6-yl]-4-fluorophenyl]cyclopropanesulfonamide;hydrochloride?
The canonical SMILES for N-[3-[6-ethyl-3-[(2-methoxy-1,3-dihydroinden-2-yl)methyl]-3-azabicyclo[3.1.0]hexan-6-yl]-4-fluorophenyl]cyclopropanesulfonamide;hydrochloride is CCC1(c2cc(NS(=O)(=O)C3CC3)ccc2F)C2CN(CC3(OC)Cc4ccccc4C3)CC21.Cl.
What is the InChIKey of N-[3-[6-ethyl-3-[(2-methoxy-1,3-dihydroinden-2-yl)methyl]-3-azabicyclo[3.1.0]hexan-6-yl]-4-fluorophenyl]cyclopropanesulfonamide;hydrochloride?
The InChIKey is AVCAFONCXHABLW-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H33FN2O3S.ClH/c1-3-27(22-12-20(8-11-25(22)28)29-34(31,32)21-9-10-21)23-15-30(16-24(23)27)17-26(33-2)13-18-6-4-5-7-19(18)14-26;/h4-8,11-12,21,23-24,29H,3,9-10,13-17H2,1-2H3;1H.
What are the key properties of N-[3-[6-ethyl-3-[(2-methoxy-1,3-dihydroinden-2-yl)methyl]-3-azabicyclo[3.1.0]hexan-6-yl]-4-fluorophenyl]cyclopropanesulfonamide;hydrochloride?
N-[3-[6-ethyl-3-[(2-methoxy-1,3-dihydroinden-2-yl)methyl]-3-azabicyclo[3.1.0]hexan-6-yl]-4-fluorophenyl]cyclopropanesulfonamide;hydrochloride has a molecular weight of 521.10 g/mol, XLogP of 4.55, 8 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-[3-[6-ethyl-3-[(2-methoxy-1,3-dihydroinden-2-yl)methyl]-3-azabicyclo[3.1.0]hexan-6-yl]-4-fluorophenyl]cyclopropanesulfonamide;hydrochloride is sourced from PubChem (CID 140742828), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).