N-[(3aS,7aR)-2,3,3a,4,5,6,7,7a-octahydro-1H-isoindol-5-yl]-1-phenylmethanesulfonamide

C15H22N2O2S — CID 43602919

IUPACN-[(3aS,7aR)-2,3,3a,4,5,6,7,7a-octahydro-1H-isoindol-5-yl]-1-phenylmethanesulfonamide
SMILESO=S(=O)(Cc1ccccc1)NC1CC[C@H]2CNC[C@H]2C1
InChIInChI=1S/C15H22N2O2S/c18-20(19,11-12-4-2-1-3-5-12)17-15-7-6-13-9-16-10-14(13)8-15/h1-5,13-17H,6-11H2/t13-,14+,15?/m0/s1
InChIKeyFELOLTNVVMJCMS-SNTRVMSOSA-N
MW294.42 g/mol
LogP1.49
Rot. Bonds4

About N-[(3aS,7aR)-2,3,3a,4,5,6,7,7a-octahydro-1H-isoindol-5-yl]-1-phenylmethanesulfonamide

N-[(3aS,7aR)-2,3,3a,4,5,6,7,7a-octahydro-1H-isoindol-5-yl]-1-phenylmethanesulfonamide (PubChem CID 43602919) has the molecular formula C15H22N2O2S and a molecular weight of 294.42 g/mol. Its IUPAC name is N-[(3aS,7aR)-2,3,3a,4,5,6,7,7a-octahydro-1H-isoindol-5-yl]-1-phenylmethanesulfonamide.

Molecular Properties

Compound NameN-[(3aS,7aR)-2,3,3a,4,5,6,7,7a-octahydro-1H-isoindol-5-yl]-1-phenylmethanesulfonamide
PubChem CID43602919
Molecular FormulaC15H22N2O2S
Molecular Weight294.42 g/mol
Exact Mass294.14
IUPAC NameN-[(3aS,7aR)-2,3,3a,4,5,6,7,7a-octahydro-1H-isoindol-5-yl]-1-phenylmethanesulfonamide
SMILESO=S(=O)(Cc1ccccc1)NC1CC[C@H]2CNC[C@H]2C1
InChIInChI=1S/C15H22N2O2S/c18-20(19,11-12-4-2-1-3-5-12)17-15-7-6-13-9-16-10-14(13)8-15/h1-5,13-17H,6-11H2/t13-,14+,15?/m0/s1
InChIKeyFELOLTNVVMJCMS-SNTRVMSOSA-N
XLogP1.49
TPSA58.20 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500294.42
LogP ≤ 51.49
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Related Compounds

N-[(3aS,7aR)-2,3,3a,4,5,6,7,7a-octahydro-1H-isoindol-5-yl]-2-phenylethanesulfonamide
CID 80691949
N-[(3aS,7aR)-2,3,3a,4,5,6,7,7a-octahydro-1H-isoindol-5-yl]benzenesulfonamide
CID 43602911
N-(8-azabicyclo[3.2.1]octan-3-yl)-1-phenylmethanesulfonamide
CID 61231975
N-[(4aS,6R,8aR)-2,3,4a,5,6,7,8,8a-octahydrobenzo[b][1,4]dioxin-6-yl]-1-phenylmethanesulfonamide
CID 124877063
3-[(4-fluorophenyl)methylsulfonylamino]cyclopentane-1-carboxylic acid
CID 66031746
N-[(3aS,7aR)-2,3,3a,4,5,6,7,7a-octahydro-1H-isoindol-5-yl]-1,1-difluoromethanesulfonamide
CID 43602905
1-[3-(aminomethyl)phenyl]-N-cyclopropylmethanesulfonamide
CID 60978052
N-[(3aS,7aR)-2,3,3a,4,5,6,7,7a-octahydro-1H-isoindol-5-yl]-3-fluorobenzenesulfonamide
CID 43602916
N-(1-cyclopentylpiperidin-4-yl)-1-phenylmethanesulfonamide
CID 110752104
(3S,4aR,6S,8aR)-6-[[(2S,4S)-4-(benzylsulfonylamino)-2-carboxypyrrolidin-1-yl]methyl]-1,2,3,4,4a,5,6,7,8,8a-decahydroisoquinoline-3-carboxylic acid
CID 59985556
3-benzylsulfonylazetidine
CID 71777930
1-phenyl-N-(1-propanoylpiperidin-4-yl)methanesulfonamide
CID 110819188

Frequently Asked Questions

What is the IUPAC name of N-[(3aS,7aR)-2,3,3a,4,5,6,7,7a-octahydro-1H-isoindol-5-yl]-1-phenylmethanesulfonamide?
The IUPAC name of N-[(3aS,7aR)-2,3,3a,4,5,6,7,7a-octahydro-1H-isoindol-5-yl]-1-phenylmethanesulfonamide (CID 43602919) is N-[(3aS,7aR)-2,3,3a,4,5,6,7,7a-octahydro-1H-isoindol-5-yl]-1-phenylmethanesulfonamide.
What is the SMILES notation for N-[(3aS,7aR)-2,3,3a,4,5,6,7,7a-octahydro-1H-isoindol-5-yl]-1-phenylmethanesulfonamide?
The canonical SMILES for N-[(3aS,7aR)-2,3,3a,4,5,6,7,7a-octahydro-1H-isoindol-5-yl]-1-phenylmethanesulfonamide is O=S(=O)(Cc1ccccc1)NC1CC[C@H]2CNC[C@H]2C1.
What is the InChIKey of N-[(3aS,7aR)-2,3,3a,4,5,6,7,7a-octahydro-1H-isoindol-5-yl]-1-phenylmethanesulfonamide?
The InChIKey is FELOLTNVVMJCMS-SNTRVMSOSA-N. The full InChI is InChI=1S/C15H22N2O2S/c18-20(19,11-12-4-2-1-3-5-12)17-15-7-6-13-9-16-10-14(13)8-15/h1-5,13-17H,6-11H2/t13-,14+,15?/m0/s1.
What are the key properties of N-[(3aS,7aR)-2,3,3a,4,5,6,7,7a-octahydro-1H-isoindol-5-yl]-1-phenylmethanesulfonamide?
N-[(3aS,7aR)-2,3,3a,4,5,6,7,7a-octahydro-1H-isoindol-5-yl]-1-phenylmethanesulfonamide has a molecular weight of 294.42 g/mol, XLogP of 1.49, 4 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(3aS,7aR)-2,3,3a,4,5,6,7,7a-octahydro-1H-isoindol-5-yl]-1-phenylmethanesulfonamide is sourced from PubChem (CID 43602919), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).