N-methyl-2-[[(2-methyl-8-nitroquinolin-4-yl)amino]methyl]benzenesulfonamide

C18H18N4O4S — CID 133437263

IUPACN-methyl-2-[[(2-methyl-8-nitroquinolin-4-yl)amino]methyl]benzenesulfonamide
SMILESCNS(=O)(=O)c1ccccc1CNc1cc(C)nc2c([N+](=O)[O-])cccc12
InChIInChI=1S/C18H18N4O4S/c1-12-10-15(14-7-5-8-16(22(23)24)18(14)21-12)20-11-13-6-3-4-9-17(13)27(25,26)19-2/h3-10,19H,11H2,1-2H3,(H,20,21)
InChIKeyMVGJBVYXTXSESO-UHFFFAOYSA-N
MW386.43 g/mol
LogP2.97
Rot. Bonds6

About N-methyl-2-[[(2-methyl-8-nitroquinolin-4-yl)amino]methyl]benzenesulfonamide

N-methyl-2-[[(2-methyl-8-nitroquinolin-4-yl)amino]methyl]benzenesulfonamide (PubChem CID 133437263) has the molecular formula C18H18N4O4S and a molecular weight of 386.43 g/mol. Its IUPAC name is N-methyl-2-[[(2-methyl-8-nitroquinolin-4-yl)amino]methyl]benzenesulfonamide.

Molecular Properties

Compound NameN-methyl-2-[[(2-methyl-8-nitroquinolin-4-yl)amino]methyl]benzenesulfonamide
PubChem CID133437263
Molecular FormulaC18H18N4O4S
Molecular Weight386.43 g/mol
Exact Mass386.10
IUPAC NameN-methyl-2-[[(2-methyl-8-nitroquinolin-4-yl)amino]methyl]benzenesulfonamide
SMILESCNS(=O)(=O)c1ccccc1CNc1cc(C)nc2c([N+](=O)[O-])cccc12
InChIInChI=1S/C18H18N4O4S/c1-12-10-15(14-7-5-8-16(22(23)24)18(14)21-12)20-11-13-6-3-4-9-17(13)27(25,26)19-2/h3-10,19H,11H2,1-2H3,(H,20,21)
InChIKeyMVGJBVYXTXSESO-UHFFFAOYSA-N
XLogP2.97
TPSA114.23 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500386.43
LogP ≤ 52.97
H-Bond Donors ≤ 52
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

2-methyl-N-[[2-(morpholin-4-ylmethyl)phenyl]methyl]-8-nitroquinolin-4-amine
CID 133436327
N-[3-(benzenesulfonyl)propyl]-2-methyl-8-nitroquinolin-4-amine
CID 133436942
N-benzyl-3-[(2-methyl-8-nitroquinolin-4-yl)amino]propanamide
CID 133437017
[4-[[(2-methyl-8-nitroquinolin-4-yl)amino]methyl]phenyl]urea
CID 133436481
2-methyl-N-[(2-morpholin-4-yl-3-pyridinyl)methyl]-8-nitroquinolin-4-amine
CID 133436556
N-[(2-ethoxy-4-pyridinyl)methyl]-2-methyl-8-nitroquinolin-4-amine
CID 133436706
N-(4-methoxy-2,2-dimethylbutyl)-2-methyl-8-nitroquinolin-4-amine
CID 133459651
1-(2-fluorophenyl)-2-[(2-methyl-8-nitroquinolin-4-yl)amino]ethanol
CID 133436618
2-methyl-N-[[4-(morpholin-4-ylmethyl)phenyl]methyl]-8-nitroquinolin-4-amine
CID 133436329
2-methyl-N-[2-(4-methylpyrazol-1-yl)ethyl]-8-nitroquinolin-4-amine
CID 133437241
1-(2,6-difluorophenyl)-2-[(2-methyl-8-nitroquinolin-4-yl)amino]ethanol
CID 133437468
2-methyl-8-nitro-N-[(2-pyrazol-1-yl-4-pyridinyl)methyl]quinolin-4-amine
CID 133436604

Frequently Asked Questions

What is the IUPAC name of N-methyl-2-[[(2-methyl-8-nitroquinolin-4-yl)amino]methyl]benzenesulfonamide?
The IUPAC name of N-methyl-2-[[(2-methyl-8-nitroquinolin-4-yl)amino]methyl]benzenesulfonamide (CID 133437263) is N-methyl-2-[[(2-methyl-8-nitroquinolin-4-yl)amino]methyl]benzenesulfonamide.
What is the SMILES notation for N-methyl-2-[[(2-methyl-8-nitroquinolin-4-yl)amino]methyl]benzenesulfonamide?
The canonical SMILES for N-methyl-2-[[(2-methyl-8-nitroquinolin-4-yl)amino]methyl]benzenesulfonamide is CNS(=O)(=O)c1ccccc1CNc1cc(C)nc2c([N+](=O)[O-])cccc12.
What is the InChIKey of N-methyl-2-[[(2-methyl-8-nitroquinolin-4-yl)amino]methyl]benzenesulfonamide?
The InChIKey is MVGJBVYXTXSESO-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H18N4O4S/c1-12-10-15(14-7-5-8-16(22(23)24)18(14)21-12)20-11-13-6-3-4-9-17(13)27(25,26)19-2/h3-10,19H,11H2,1-2H3,(H,20,21).
What are the key properties of N-methyl-2-[[(2-methyl-8-nitroquinolin-4-yl)amino]methyl]benzenesulfonamide?
N-methyl-2-[[(2-methyl-8-nitroquinolin-4-yl)amino]methyl]benzenesulfonamide has a molecular weight of 386.43 g/mol, XLogP of 2.97, 6 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-methyl-2-[[(2-methyl-8-nitroquinolin-4-yl)amino]methyl]benzenesulfonamide is sourced from PubChem (CID 133437263), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).