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

C27H33FN2O3S — CID 118102427

IUPACN-[3-[(1R,5S)-6-ethyl-3-[(2-methoxy-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(OC)Cc4ccccc4C3)C[C@@H]21
InChIInChI=1S/C27H33FN2O3S/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/t23-,24+,27?
InChIKeyPAKVAGKJCGBMQK-VKSRLUHHSA-N
MW484.64 g/mol
LogP4.12
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]-4-fluorophenyl]cyclopropanesulfonamide

N-[3-[(1R,5S)-6-ethyl-3-[(2-methoxy-1,3-dihydroinden-2-yl)methyl]-3-azabicyclo[3.1.0]hexan-6-yl]-4-fluorophenyl]cyclopropanesulfonamide (PubChem CID 118102427) has the molecular formula C27H33FN2O3S and a molecular weight of 484.64 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]-4-fluorophenyl]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]-4-fluorophenyl]cyclopropanesulfonamide
PubChem CID118102427
Molecular FormulaC27H33FN2O3S
Molecular Weight484.64 g/mol
Exact Mass484.22
IUPAC NameN-[3-[(1R,5S)-6-ethyl-3-[(2-methoxy-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(OC)Cc4ccccc4C3)C[C@@H]21
InChIInChI=1S/C27H33FN2O3S/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/t23-,24+,27?
InChIKeyPAKVAGKJCGBMQK-VKSRLUHHSA-N
XLogP4.12
TPSA58.64 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500484.64
LogP ≤ 54.12
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]-4-fluorophenyl]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]-4-fluorophenyl]cyclopropanesulfonamide (CID 118102427) is N-[3-[(1R,5S)-6-ethyl-3-[(2-methoxy-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-[(1R,5S)-6-ethyl-3-[(2-methoxy-1,3-dihydroinden-2-yl)methyl]-3-azabicyclo[3.1.0]hexan-6-yl]-4-fluorophenyl]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]-4-fluorophenyl]cyclopropanesulfonamide is CCC1(c2cc(NS(=O)(=O)C3CC3)ccc2F)[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]-4-fluorophenyl]cyclopropanesulfonamide?
The InChIKey is PAKVAGKJCGBMQK-VKSRLUHHSA-N. The full InChI is InChI=1S/C27H33FN2O3S/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/t23-,24+,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]-4-fluorophenyl]cyclopropanesulfonamide?
N-[3-[(1R,5S)-6-ethyl-3-[(2-methoxy-1,3-dihydroinden-2-yl)methyl]-3-azabicyclo[3.1.0]hexan-6-yl]-4-fluorophenyl]cyclopropanesulfonamide has a molecular weight of 484.64 g/mol, XLogP of 4.12, 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]-4-fluorophenyl]cyclopropanesulfonamide is sourced from PubChem (CID 118102427), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).