N-[2-(3,4-dihydro-1H-isoquinolin-2-yl)-2-pyridin-3-ylethyl]-4-nitrobenzenesulfonamide

C22H22N4O4S — CID 16823120

IUPACN-[2-(3,4-dihydro-1H-isoquinolin-2-yl)-2-pyridin-3-ylethyl]-4-nitrobenzenesulfonamide
SMILESO=[N+]([O-])c1ccc(S(=O)(=O)NCC(c2cccnc2)N2CCc3ccccc3C2)cc1
InChIInChI=1S/C22H22N4O4S/c27-26(28)20-7-9-21(10-8-20)31(29,30)24-15-22(18-6-3-12-23-14-18)25-13-11-17-4-1-2-5-19(17)16-25/h1-10,12,14,22,24H,11,13,15-16H2
InChIKeyRXZFBHDIVOKWTI-UHFFFAOYSA-N
MW438.51 g/mol
LogP3.07
Rot. Bonds7

About N-[2-(3,4-dihydro-1H-isoquinolin-2-yl)-2-pyridin-3-ylethyl]-4-nitrobenzenesulfonamide

N-[2-(3,4-dihydro-1H-isoquinolin-2-yl)-2-pyridin-3-ylethyl]-4-nitrobenzenesulfonamide (PubChem CID 16823120) has the molecular formula C22H22N4O4S and a molecular weight of 438.51 g/mol. Its IUPAC name is N-[2-(3,4-dihydro-1H-isoquinolin-2-yl)-2-pyridin-3-ylethyl]-4-nitrobenzenesulfonamide.

Molecular Properties

Compound NameN-[2-(3,4-dihydro-1H-isoquinolin-2-yl)-2-pyridin-3-ylethyl]-4-nitrobenzenesulfonamide
PubChem CID16823120
Molecular FormulaC22H22N4O4S
Molecular Weight438.51 g/mol
Exact Mass438.14
IUPAC NameN-[2-(3,4-dihydro-1H-isoquinolin-2-yl)-2-pyridin-3-ylethyl]-4-nitrobenzenesulfonamide
SMILESO=[N+]([O-])c1ccc(S(=O)(=O)NCC(c2cccnc2)N2CCc3ccccc3C2)cc1
InChIInChI=1S/C22H22N4O4S/c27-26(28)20-7-9-21(10-8-20)31(29,30)24-15-22(18-6-3-12-23-14-18)25-13-11-17-4-1-2-5-19(17)16-25/h1-10,12,14,22,24H,11,13,15-16H2
InChIKeyRXZFBHDIVOKWTI-UHFFFAOYSA-N
XLogP3.07
TPSA105.44 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500438.51
LogP ≤ 53.07
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'}

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Related Compounds

4-nitro-N-(2-pyridin-4-ylethyl)benzenesulfonamide
CID 714395
{4-[(2-Pyridin-3-ylpiperidin-1-yl)sulfonyl]phenyl}amine
CID 2770922
N-(2-(4-(4-fluorophenyl)piperazin-1-yl)-2-(pyridin-3-yl)ethyl)benzenesulfonamide
CID 3238629
2,5-difluoro-N-[2-(4-phenylpiperazin-1-yl)-2-pyridin-3-ylethyl]benzenesulfonamide
CID 3240067
2-nitro-5-{4-[(2-nitrophenyl)sulfonyl]piperazin-1-yl}-N-(pyridin-3-ylmethyl)aniline
CID 3740305
4-fluoro-N-(2-(4-(4-fluorophenyl)piperazin-1-yl)-2-(pyridin-3-yl)ethyl)benzenesulfonamide
CID 4079117
3-nitro-N-phenyl-4-(pyridin-3-ylmethylamino)benzenesulfonamide
CID 4367509
N-[2-(4-benzylpiperazin-1-yl)-2-(pyridin-3-yl)ethyl]benzenesulfonamide
CID 5310184
trans-(1S,2R)-N-methyl-2-[2-[(4-nitrophenyl)sulfonylamino]ethyl]-1-pyridin-3-ylcyclohexane-1-carbothioamide
CID 10412029
N-(2-(4-(4-nitrophenyl)piperazin-1-yl)-2-oxoethyl)isoquinoline-5-sulfonamide
CID 16748633
N-(2-(4-benzylpiperazin-1-yl)-2-(pyridin-3-yl)ethyl)-4-methylbenzenesulfonamide
CID 16806774
4-fluoro-N-(2-(4-(2-fluorophenyl)piperazin-1-yl)-2-(pyridin-3-yl)ethyl)benzenesulfonamide
CID 16806787

Frequently Asked Questions

What is the IUPAC name of N-[2-(3,4-dihydro-1H-isoquinolin-2-yl)-2-pyridin-3-ylethyl]-4-nitrobenzenesulfonamide?
The IUPAC name of N-[2-(3,4-dihydro-1H-isoquinolin-2-yl)-2-pyridin-3-ylethyl]-4-nitrobenzenesulfonamide (CID 16823120) is N-[2-(3,4-dihydro-1H-isoquinolin-2-yl)-2-pyridin-3-ylethyl]-4-nitrobenzenesulfonamide.
What is the SMILES notation for N-[2-(3,4-dihydro-1H-isoquinolin-2-yl)-2-pyridin-3-ylethyl]-4-nitrobenzenesulfonamide?
The canonical SMILES for N-[2-(3,4-dihydro-1H-isoquinolin-2-yl)-2-pyridin-3-ylethyl]-4-nitrobenzenesulfonamide is O=[N+]([O-])c1ccc(S(=O)(=O)NCC(c2cccnc2)N2CCc3ccccc3C2)cc1.
What is the InChIKey of N-[2-(3,4-dihydro-1H-isoquinolin-2-yl)-2-pyridin-3-ylethyl]-4-nitrobenzenesulfonamide?
The InChIKey is RXZFBHDIVOKWTI-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H22N4O4S/c27-26(28)20-7-9-21(10-8-20)31(29,30)24-15-22(18-6-3-12-23-14-18)25-13-11-17-4-1-2-5-19(17)16-25/h1-10,12,14,22,24H,11,13,15-16H2.
What are the key properties of N-[2-(3,4-dihydro-1H-isoquinolin-2-yl)-2-pyridin-3-ylethyl]-4-nitrobenzenesulfonamide?
N-[2-(3,4-dihydro-1H-isoquinolin-2-yl)-2-pyridin-3-ylethyl]-4-nitrobenzenesulfonamide has a molecular weight of 438.51 g/mol, XLogP of 3.07, 7 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-[2-(3,4-dihydro-1H-isoquinolin-2-yl)-2-pyridin-3-ylethyl]-4-nitrobenzenesulfonamide is sourced from PubChem (CID 16823120), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).