[[cyano-(4-methoxyphenyl)methyl]amino] 3-(3,4,4a,5,6,7,8,8a-octahydro-1H-isoquinolin-2-ylsulfonyl)-1,1-difluoropropane-1-sulfonate

C21H29F2N3O6S2 — CID 88989254

IUPAC[[cyano-(4-methoxyphenyl)methyl]amino] 3-(3,4,4a,5,6,7,8,8a-octahydro-1H-isoquinolin-2-ylsulfonyl)-1,1-difluoropropane-1-sulfonate
SMILESCOc1ccc(C(C#N)NOS(=O)(=O)C(F)(F)CCS(=O)(=O)N2CCC3CCCCC3C2)cc1
InChIInChI=1S/C21H29F2N3O6S2/c1-31-19-8-6-17(7-9-19)20(14-24)25-32-34(29,30)21(22,23)11-13-33(27,28)26-12-10-16-4-2-3-5-18(16)15-26/h6-9,16,18,20,25H,2-5,10-13,15H2,1H3
InChIKeyFMZNGFIPCUXUAV-UHFFFAOYSA-N
MW521.61 g/mol
LogP2.94
Rot. Bonds10

About [[cyano-(4-methoxyphenyl)methyl]amino] 3-(3,4,4a,5,6,7,8,8a-octahydro-1H-isoquinolin-2-ylsulfonyl)-1,1-difluoropropane-1-sulfonate

[[cyano-(4-methoxyphenyl)methyl]amino] 3-(3,4,4a,5,6,7,8,8a-octahydro-1H-isoquinolin-2-ylsulfonyl)-1,1-difluoropropane-1-sulfonate (PubChem CID 88989254) has the molecular formula C21H29F2N3O6S2 and a molecular weight of 521.61 g/mol. Its IUPAC name is [[cyano-(4-methoxyphenyl)methyl]amino] 3-(3,4,4a,5,6,7,8,8a-octahydro-1H-isoquinolin-2-ylsulfonyl)-1,1-difluoropropane-1-sulfonate.

Molecular Properties

Compound Name[[cyano-(4-methoxyphenyl)methyl]amino] 3-(3,4,4a,5,6,7,8,8a-octahydro-1H-isoquinolin-2-ylsulfonyl)-1,1-difluoropropane-1-sulfonate
PubChem CID88989254
Molecular FormulaC21H29F2N3O6S2
Molecular Weight521.61 g/mol
Exact Mass521.15
IUPAC Name[[cyano-(4-methoxyphenyl)methyl]amino] 3-(3,4,4a,5,6,7,8,8a-octahydro-1H-isoquinolin-2-ylsulfonyl)-1,1-difluoropropane-1-sulfonate
SMILESCOc1ccc(C(C#N)NOS(=O)(=O)C(F)(F)CCS(=O)(=O)N2CCC3CCCCC3C2)cc1
InChIInChI=1S/C21H29F2N3O6S2/c1-31-19-8-6-17(7-9-19)20(14-24)25-32-34(29,30)21(22,23)11-13-33(27,28)26-12-10-16-4-2-3-5-18(16)15-26/h6-9,16,18,20,25H,2-5,10-13,15H2,1H3
InChIKeyFMZNGFIPCUXUAV-UHFFFAOYSA-N
XLogP2.94
TPSA125.80 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds10
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500521.61
LogP ≤ 52.94
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

Analyze [[cyano-(4-methoxyphenyl)methyl]amino] 3-(3,4,4a,5,6,7,8,8a-octahydro-1H-isoquinolin-2-ylsulfonyl)-1,1-difluoropropane-1-sulfonate with MolForge

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Related Compounds

(3S)-3-(4-methoxyphenyl)-1-(3,3,3-trifluoropropylsulfonyl)azepane
CID 100713738
[[cyano-(4-methoxyphenyl)methyl]amino] 4-methylbenzenesulfonate
CID 151994611
2-(cyclopropylamino)-2-(4-methoxyphenyl)acetonitrile
CID 43151709
2-(4-methoxyphenyl)-2-pyrrolidin-1-ylacetonitrile;hydrochloride
CID 91664109
N-(4-methoxyphenyl)-1-(3-phenylpropylsulfonyl)piperidine-3-carboxamide
CID 43916521
(3S)-N-[(1S)-1-(4-methoxyphenyl)-3-methylbutyl]-1-(3-phenylpropylsulfonyl)piperidine-3-carboxamide
CID 92685862
N-[cyano-(2-fluorophenyl)methyl]-1-(4-methoxyphenyl)sulfonylpiperidine-4-carboxamide
CID 56516677
1-[(4-fluorophenyl)methylsulfonyl]-N-[(1R)-1-(4-methoxyphenyl)ethyl]piperidine-4-carboxamide
CID 92686091
N-[(1S)-1-(4-methoxyphenyl)ethyl]-1-pyrrolidin-1-ylsulfonylpiperidine-4-carboxamide
CID 97105682
1-benzylsulfonyl-N-[(1S)-1-(4-methoxyphenyl)ethyl]piperidine-4-carboxamide
CID 92675990
2-(1-cyclohexylpiperidin-4-yl)-2-[4-(4-methoxyphenyl)sulfonylphenyl]acetonitrile
CID 10275847
N-[cyclopropyl-(4-methoxyphenyl)methyl]pyrrolidine-1-sulfonamide
CID 134017722

Frequently Asked Questions

What is the IUPAC name of [[cyano-(4-methoxyphenyl)methyl]amino] 3-(3,4,4a,5,6,7,8,8a-octahydro-1H-isoquinolin-2-ylsulfonyl)-1,1-difluoropropane-1-sulfonate?
The IUPAC name of [[cyano-(4-methoxyphenyl)methyl]amino] 3-(3,4,4a,5,6,7,8,8a-octahydro-1H-isoquinolin-2-ylsulfonyl)-1,1-difluoropropane-1-sulfonate (CID 88989254) is [[cyano-(4-methoxyphenyl)methyl]amino] 3-(3,4,4a,5,6,7,8,8a-octahydro-1H-isoquinolin-2-ylsulfonyl)-1,1-difluoropropane-1-sulfonate.
What is the SMILES notation for [[cyano-(4-methoxyphenyl)methyl]amino] 3-(3,4,4a,5,6,7,8,8a-octahydro-1H-isoquinolin-2-ylsulfonyl)-1,1-difluoropropane-1-sulfonate?
The canonical SMILES for [[cyano-(4-methoxyphenyl)methyl]amino] 3-(3,4,4a,5,6,7,8,8a-octahydro-1H-isoquinolin-2-ylsulfonyl)-1,1-difluoropropane-1-sulfonate is COc1ccc(C(C#N)NOS(=O)(=O)C(F)(F)CCS(=O)(=O)N2CCC3CCCCC3C2)cc1.
What is the InChIKey of [[cyano-(4-methoxyphenyl)methyl]amino] 3-(3,4,4a,5,6,7,8,8a-octahydro-1H-isoquinolin-2-ylsulfonyl)-1,1-difluoropropane-1-sulfonate?
The InChIKey is FMZNGFIPCUXUAV-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H29F2N3O6S2/c1-31-19-8-6-17(7-9-19)20(14-24)25-32-34(29,30)21(22,23)11-13-33(27,28)26-12-10-16-4-2-3-5-18(16)15-26/h6-9,16,18,20,25H,2-5,10-13,15H2,1H3.
What are the key properties of [[cyano-(4-methoxyphenyl)methyl]amino] 3-(3,4,4a,5,6,7,8,8a-octahydro-1H-isoquinolin-2-ylsulfonyl)-1,1-difluoropropane-1-sulfonate?
[[cyano-(4-methoxyphenyl)methyl]amino] 3-(3,4,4a,5,6,7,8,8a-octahydro-1H-isoquinolin-2-ylsulfonyl)-1,1-difluoropropane-1-sulfonate has a molecular weight of 521.61 g/mol, XLogP of 2.94, 10 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for [[cyano-(4-methoxyphenyl)methyl]amino] 3-(3,4,4a,5,6,7,8,8a-octahydro-1H-isoquinolin-2-ylsulfonyl)-1,1-difluoropropane-1-sulfonate is sourced from PubChem (CID 88989254), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).