N-[3-[(4aR,8aR)-3,4,4a,5,6,7,8,8a-octahydro-1H-isoquinolin-2-yl]-3-oxopropyl]-4-methoxy-3-nitrobenzenesulfonamide

C19H27N3O6S — CID 9294843

IUPACN-[3-[(4aR,8aR)-3,4,4a,5,6,7,8,8a-octahydro-1H-isoquinolin-2-yl]-3-oxopropyl]-4-methoxy-3-nitrobenzenesulfonamide
SMILESCOc1ccc(S(=O)(=O)NCCC(=O)N2CC[C@H]3CCCC[C@H]3C2)cc1[N+](=O)[O-]
InChIInChI=1S/C19H27N3O6S/c1-28-18-7-6-16(12-17(18)22(24)25)29(26,27)20-10-8-19(23)21-11-9-14-4-2-3-5-15(14)13-21/h6-7,12,14-15,20H,2-5,8-11,13H2,1H3/t14-,15+/m1/s1
InChIKeyUKDRSRFUEKXXCB-CABCVRRESA-N
MW425.51 g/mol
LogP2.31
Rot. Bonds7

About N-[3-[(4aR,8aR)-3,4,4a,5,6,7,8,8a-octahydro-1H-isoquinolin-2-yl]-3-oxopropyl]-4-methoxy-3-nitrobenzenesulfonamide

N-[3-[(4aR,8aR)-3,4,4a,5,6,7,8,8a-octahydro-1H-isoquinolin-2-yl]-3-oxopropyl]-4-methoxy-3-nitrobenzenesulfonamide (PubChem CID 9294843) has the molecular formula C19H27N3O6S and a molecular weight of 425.51 g/mol. Its IUPAC name is N-[3-[(4aR,8aR)-3,4,4a,5,6,7,8,8a-octahydro-1H-isoquinolin-2-yl]-3-oxopropyl]-4-methoxy-3-nitrobenzenesulfonamide.

Molecular Properties

Compound NameN-[3-[(4aR,8aR)-3,4,4a,5,6,7,8,8a-octahydro-1H-isoquinolin-2-yl]-3-oxopropyl]-4-methoxy-3-nitrobenzenesulfonamide
PubChem CID9294843
Molecular FormulaC19H27N3O6S
Molecular Weight425.51 g/mol
Exact Mass425.16
IUPAC NameN-[3-[(4aR,8aR)-3,4,4a,5,6,7,8,8a-octahydro-1H-isoquinolin-2-yl]-3-oxopropyl]-4-methoxy-3-nitrobenzenesulfonamide
SMILESCOc1ccc(S(=O)(=O)NCCC(=O)N2CC[C@H]3CCCC[C@H]3C2)cc1[N+](=O)[O-]
InChIInChI=1S/C19H27N3O6S/c1-28-18-7-6-16(12-17(18)22(24)25)29(26,27)20-10-8-19(23)21-11-9-14-4-2-3-5-15(14)13-21/h6-7,12,14-15,20H,2-5,8-11,13H2,1H3/t14-,15+/m1/s1
InChIKeyUKDRSRFUEKXXCB-CABCVRRESA-N
XLogP2.31
TPSA118.85 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500425.51
LogP ≤ 52.31
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

Analyze N-[3-[(4aR,8aR)-3,4,4a,5,6,7,8,8a-octahydro-1H-isoquinolin-2-yl]-3-oxopropyl]-4-methoxy-3-nitrobenzenesulfonamide with MolForge

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Related Compounds

N-[3-[(4aS,8aS)-3,4,4a,5,6,7,8,8a-octahydro-1H-isoquinolin-2-yl]-3-oxopropyl]-4-methylbenzenesulfonamide
CID 9295871
N-[3-[(4aS,8aR)-3,4,4a,5,6,7,8,8a-octahydro-1H-isoquinolin-2-yl]-3-oxopropyl]-4-chlorobenzenesulfonamide
CID 9294726
N-cyclopropyl-3-[(4-methoxy-3-nitrophenyl)sulfonylamino]propanamide
CID 9165497
3-[(4-methoxy-3-nitrophenyl)sulfonylamino]-N-[(1R,2S)-2-methylcyclohexyl]propanamide
CID 9265727
N-[3-[3-(1-aminoethyl)piperidin-1-yl]-3-oxopropyl]-3,4-dimethoxybenzenesulfonamide;hydrochloride
CID 119595950
4-methoxy-3-nitro-N-(2-piperazin-1-ylethyl)benzenesulfonamide
CID 119966675
1-[3-[4-(4-methoxy-3-nitrophenyl)sulfonylpiperazine-1-carbonyl]piperidin-1-yl]butan-1-one
CID 55882956
[2-[(4aR,8aS)-3,4,4a,5,6,7,8,8a-octahydro-1H-isoquinolin-2-yl]-2-oxoethyl] 4,5-dimethoxy-2-nitrobenzoate
CID 8847804
1-[4-(4-methoxy-3-nitrophenyl)sulfonylpiperazin-1-yl]-4-methylpentan-1-one
CID 9220144
N-[(2S)-2-hydroxypropyl]-4-methoxy-3-nitrobenzenesulfonamide
CID 83030727
4-methoxy-3-nitro-N-[[3-(pyrrolidine-1-carbonyl)phenyl]methyl]benzenesulfonamide
CID 55906632
3,4-dimethoxy-N-[3-oxo-3-[3-(1,3-thiazol-2-yl)piperidin-1-yl]propyl]benzenesulfonamide
CID 56532927

Frequently Asked Questions

What is the IUPAC name of N-[3-[(4aR,8aR)-3,4,4a,5,6,7,8,8a-octahydro-1H-isoquinolin-2-yl]-3-oxopropyl]-4-methoxy-3-nitrobenzenesulfonamide?
The IUPAC name of N-[3-[(4aR,8aR)-3,4,4a,5,6,7,8,8a-octahydro-1H-isoquinolin-2-yl]-3-oxopropyl]-4-methoxy-3-nitrobenzenesulfonamide (CID 9294843) is N-[3-[(4aR,8aR)-3,4,4a,5,6,7,8,8a-octahydro-1H-isoquinolin-2-yl]-3-oxopropyl]-4-methoxy-3-nitrobenzenesulfonamide.
What is the SMILES notation for N-[3-[(4aR,8aR)-3,4,4a,5,6,7,8,8a-octahydro-1H-isoquinolin-2-yl]-3-oxopropyl]-4-methoxy-3-nitrobenzenesulfonamide?
The canonical SMILES for N-[3-[(4aR,8aR)-3,4,4a,5,6,7,8,8a-octahydro-1H-isoquinolin-2-yl]-3-oxopropyl]-4-methoxy-3-nitrobenzenesulfonamide is COc1ccc(S(=O)(=O)NCCC(=O)N2CC[C@H]3CCCC[C@H]3C2)cc1[N+](=O)[O-].
What is the InChIKey of N-[3-[(4aR,8aR)-3,4,4a,5,6,7,8,8a-octahydro-1H-isoquinolin-2-yl]-3-oxopropyl]-4-methoxy-3-nitrobenzenesulfonamide?
The InChIKey is UKDRSRFUEKXXCB-CABCVRRESA-N. The full InChI is InChI=1S/C19H27N3O6S/c1-28-18-7-6-16(12-17(18)22(24)25)29(26,27)20-10-8-19(23)21-11-9-14-4-2-3-5-15(14)13-21/h6-7,12,14-15,20H,2-5,8-11,13H2,1H3/t14-,15+/m1/s1.
What are the key properties of N-[3-[(4aR,8aR)-3,4,4a,5,6,7,8,8a-octahydro-1H-isoquinolin-2-yl]-3-oxopropyl]-4-methoxy-3-nitrobenzenesulfonamide?
N-[3-[(4aR,8aR)-3,4,4a,5,6,7,8,8a-octahydro-1H-isoquinolin-2-yl]-3-oxopropyl]-4-methoxy-3-nitrobenzenesulfonamide has a molecular weight of 425.51 g/mol, XLogP of 2.31, 7 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-[3-[(4aR,8aR)-3,4,4a,5,6,7,8,8a-octahydro-1H-isoquinolin-2-yl]-3-oxopropyl]-4-methoxy-3-nitrobenzenesulfonamide is sourced from PubChem (CID 9294843), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).