N,N-dimethyl-4-[2-(3-nitrophenyl)sulfonyl-1H-isoquinolin-1-yl]aniline

C23H21N3O4S — CID 4977445

IUPACN,N-dimethyl-4-[2-(3-nitrophenyl)sulfonyl-1H-isoquinolin-1-yl]aniline
SMILESCN(C)c1ccc(C2c3ccccc3C=CN2S(=O)(=O)c2cccc([N+](=O)[O-])c2)cc1
InChIInChI=1S/C23H21N3O4S/c1-24(2)19-12-10-18(11-13-19)23-22-9-4-3-6-17(22)14-15-25(23)31(29,30)21-8-5-7-20(16-21)26(27)28/h3-16,23H,1-2H3
InChIKeyAFTHQUFUDXGHKU-UHFFFAOYSA-N
MW435.51 g/mol
LogP4.43
Rot. Bonds5

About N,N-dimethyl-4-[2-(3-nitrophenyl)sulfonyl-1H-isoquinolin-1-yl]aniline

N,N-dimethyl-4-[2-(3-nitrophenyl)sulfonyl-1H-isoquinolin-1-yl]aniline (PubChem CID 4977445) has the molecular formula C23H21N3O4S and a molecular weight of 435.51 g/mol. Its IUPAC name is N,N-dimethyl-4-[2-(3-nitrophenyl)sulfonyl-1H-isoquinolin-1-yl]aniline.

Molecular Properties

Compound NameN,N-dimethyl-4-[2-(3-nitrophenyl)sulfonyl-1H-isoquinolin-1-yl]aniline
PubChem CID4977445
Molecular FormulaC23H21N3O4S
Molecular Weight435.51 g/mol
Exact Mass435.13
IUPAC NameN,N-dimethyl-4-[2-(3-nitrophenyl)sulfonyl-1H-isoquinolin-1-yl]aniline
SMILESCN(C)c1ccc(C2c3ccccc3C=CN2S(=O)(=O)c2cccc([N+](=O)[O-])c2)cc1
InChIInChI=1S/C23H21N3O4S/c1-24(2)19-12-10-18(11-13-19)23-22-9-4-3-6-17(22)14-15-25(23)31(29,30)21-8-5-7-20(16-21)26(27)28/h3-16,23H,1-2H3
InChIKeyAFTHQUFUDXGHKU-UHFFFAOYSA-N
XLogP4.43
TPSA83.76 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500435.51
LogP ≤ 54.43
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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

N,N-dimethyl-4-[2-(3-nitrophenyl)oxaziridin-3-yl]aniline
CID 71394096
1-methyl-4-(3-nitrophenyl)sulfonylpiperazin-1-ium
CID 7324404
4-methyl-1-(3-nitrophenyl)sulfonyl-3,4-dihydro-2H-quinoline
CID 23120230
(2-methyl-7-nitro-1H-isoquinolin-1-yl) 4-methylbenzenesulfonate
CID 88824169
N-(4-bromophenyl)-N-methyl-3-nitrobenzenesulfonamide
CID 100520963
N-[2-(dimethylamino)-2-[4-(dimethylamino)phenyl]ethyl]-3-nitrobenzenesulfonamide
CID 43956490
1-nitro-2-(3-nitrophenyl)sulfonylbenzene
CID 4034732
2-(2-chlorophenyl)-3-(3-nitrophenyl)sulfonyl-1,3-thiazolidine
CID 46498253
4-(2,4-dinitrophenyl)sulfonyl-N,N-dimethylaniline
CID 4661592
N-(3,4-dichlorophenyl)-N-methyl-3-nitrobenzenesulfonamide
CID 100523584
3,5-dimethyl-1-(3-nitrophenyl)sulfonylpiperazine
CID 63874619
(3S)-3-methyl-1-(3-nitrophenyl)sulfonylpiperazine
CID 104976600

Frequently Asked Questions

What is the IUPAC name of N,N-dimethyl-4-[2-(3-nitrophenyl)sulfonyl-1H-isoquinolin-1-yl]aniline?
The IUPAC name of N,N-dimethyl-4-[2-(3-nitrophenyl)sulfonyl-1H-isoquinolin-1-yl]aniline (CID 4977445) is N,N-dimethyl-4-[2-(3-nitrophenyl)sulfonyl-1H-isoquinolin-1-yl]aniline.
What is the SMILES notation for N,N-dimethyl-4-[2-(3-nitrophenyl)sulfonyl-1H-isoquinolin-1-yl]aniline?
The canonical SMILES for N,N-dimethyl-4-[2-(3-nitrophenyl)sulfonyl-1H-isoquinolin-1-yl]aniline is CN(C)c1ccc(C2c3ccccc3C=CN2S(=O)(=O)c2cccc([N+](=O)[O-])c2)cc1.
What is the InChIKey of N,N-dimethyl-4-[2-(3-nitrophenyl)sulfonyl-1H-isoquinolin-1-yl]aniline?
The InChIKey is AFTHQUFUDXGHKU-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H21N3O4S/c1-24(2)19-12-10-18(11-13-19)23-22-9-4-3-6-17(22)14-15-25(23)31(29,30)21-8-5-7-20(16-21)26(27)28/h3-16,23H,1-2H3.
What are the key properties of N,N-dimethyl-4-[2-(3-nitrophenyl)sulfonyl-1H-isoquinolin-1-yl]aniline?
N,N-dimethyl-4-[2-(3-nitrophenyl)sulfonyl-1H-isoquinolin-1-yl]aniline has a molecular weight of 435.51 g/mol, XLogP of 4.43, 5 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N,N-dimethyl-4-[2-(3-nitrophenyl)sulfonyl-1H-isoquinolin-1-yl]aniline is sourced from PubChem (CID 4977445), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).