N-[3-(benzenesulfonyl)propyl]-2-methyl-8-nitroquinolin-4-amine

C19H19N3O4S — CID 133436942

IUPACN-[3-(benzenesulfonyl)propyl]-2-methyl-8-nitroquinolin-4-amine
SMILESCc1cc(NCCCS(=O)(=O)c2ccccc2)c2cccc([N+](=O)[O-])c2n1
InChIInChI=1S/C19H19N3O4S/c1-14-13-17(16-9-5-10-18(22(23)24)19(16)21-14)20-11-6-12-27(25,26)15-7-3-2-4-8-15/h2-5,7-10,13H,6,11-12H2,1H3,(H,20,21)
InChIKeyXMRSUULQDRCVPL-UHFFFAOYSA-N
MW385.44 g/mol
LogP3.73
Rot. Bonds7

About N-[3-(benzenesulfonyl)propyl]-2-methyl-8-nitroquinolin-4-amine

N-[3-(benzenesulfonyl)propyl]-2-methyl-8-nitroquinolin-4-amine (PubChem CID 133436942) has the molecular formula C19H19N3O4S and a molecular weight of 385.44 g/mol. Its IUPAC name is N-[3-(benzenesulfonyl)propyl]-2-methyl-8-nitroquinolin-4-amine.

Molecular Properties

Compound NameN-[3-(benzenesulfonyl)propyl]-2-methyl-8-nitroquinolin-4-amine
PubChem CID133436942
Molecular FormulaC19H19N3O4S
Molecular Weight385.44 g/mol
Exact Mass385.11
IUPAC NameN-[3-(benzenesulfonyl)propyl]-2-methyl-8-nitroquinolin-4-amine
SMILESCc1cc(NCCCS(=O)(=O)c2ccccc2)c2cccc([N+](=O)[O-])c2n1
InChIInChI=1S/C19H19N3O4S/c1-14-13-17(16-9-5-10-18(22(23)24)19(16)21-14)20-11-6-12-27(25,26)15-7-3-2-4-8-15/h2-5,7-10,13H,6,11-12H2,1H3,(H,20,21)
InChIKeyXMRSUULQDRCVPL-UHFFFAOYSA-N
XLogP3.73
TPSA102.20 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500385.44
LogP ≤ 53.73
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

N-benzyl-3-[(2-methyl-8-nitroquinolin-4-yl)amino]propanamide
CID 133437017
N-methyl-2-[[(2-methyl-8-nitroquinolin-4-yl)amino]methyl]benzenesulfonamide
CID 133437263
N-(4-methoxy-2,2-dimethylbutyl)-2-methyl-8-nitroquinolin-4-amine
CID 133459651
2-methyl-N-[2-(4-methylpyrazol-1-yl)ethyl]-8-nitroquinolin-4-amine
CID 133437241
2-[(2-methyl-8-nitroquinolin-4-yl)amino]-1-(4-phenylpiperazin-1-yl)ethanone
CID 133436969
N-(2-imidazo[1,2-a]pyridin-2-ylethyl)-2-methyl-8-nitroquinolin-4-amine
CID 133436471
1-(2-fluorophenyl)-2-[(2-methyl-8-nitroquinolin-4-yl)amino]ethanol
CID 133436618
[4-[[(2-methyl-8-nitroquinolin-4-yl)amino]methyl]phenyl]urea
CID 133436481
2-methyl-N-(3-methylsulfonylpropyl)quinolin-4-amine
CID 54904913
1-(2,6-difluorophenyl)-2-[(2-methyl-8-nitroquinolin-4-yl)amino]ethanol
CID 133437468
2,4-dimethyl-8-nitroquinoline
CID 608736
1-(4-fluorophenyl)-2-[(2-methyl-8-nitroquinolin-4-yl)amino]ethanol
CID 133436636

Frequently Asked Questions

What is the IUPAC name of N-[3-(benzenesulfonyl)propyl]-2-methyl-8-nitroquinolin-4-amine?
The IUPAC name of N-[3-(benzenesulfonyl)propyl]-2-methyl-8-nitroquinolin-4-amine (CID 133436942) is N-[3-(benzenesulfonyl)propyl]-2-methyl-8-nitroquinolin-4-amine.
What is the SMILES notation for N-[3-(benzenesulfonyl)propyl]-2-methyl-8-nitroquinolin-4-amine?
The canonical SMILES for N-[3-(benzenesulfonyl)propyl]-2-methyl-8-nitroquinolin-4-amine is Cc1cc(NCCCS(=O)(=O)c2ccccc2)c2cccc([N+](=O)[O-])c2n1.
What is the InChIKey of N-[3-(benzenesulfonyl)propyl]-2-methyl-8-nitroquinolin-4-amine?
The InChIKey is XMRSUULQDRCVPL-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H19N3O4S/c1-14-13-17(16-9-5-10-18(22(23)24)19(16)21-14)20-11-6-12-27(25,26)15-7-3-2-4-8-15/h2-5,7-10,13H,6,11-12H2,1H3,(H,20,21).
What are the key properties of N-[3-(benzenesulfonyl)propyl]-2-methyl-8-nitroquinolin-4-amine?
N-[3-(benzenesulfonyl)propyl]-2-methyl-8-nitroquinolin-4-amine has a molecular weight of 385.44 g/mol, XLogP of 3.73, 7 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-[3-(benzenesulfonyl)propyl]-2-methyl-8-nitroquinolin-4-amine is sourced from PubChem (CID 133436942), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).