4-[3-(2,6-dimethylmorpholin-4-yl)propylamino]-N-methyl-3-nitrobenzenesulfonamide

C16H26N4O5S — CID 24623806

IUPAC4-[3-(2,6-dimethylmorpholin-4-yl)propylamino]-N-methyl-3-nitrobenzenesulfonamide
SMILESCNS(=O)(=O)c1ccc(NCCCN2CC(C)OC(C)C2)c([N+](=O)[O-])c1
InChIInChI=1S/C16H26N4O5S/c1-12-10-19(11-13(2)25-12)8-4-7-18-15-6-5-14(26(23,24)17-3)9-16(15)20(21)22/h5-6,9,12-13,17-18H,4,7-8,10-11H2,1-3H3
InChIKeyFJJAPSIZYITBIL-UHFFFAOYSA-N
MW386.47 g/mol
LogP1.41
Rot. Bonds8

About 4-[3-(2,6-dimethylmorpholin-4-yl)propylamino]-N-methyl-3-nitrobenzenesulfonamide

4-[3-(2,6-dimethylmorpholin-4-yl)propylamino]-N-methyl-3-nitrobenzenesulfonamide (PubChem CID 24623806) has the molecular formula C16H26N4O5S and a molecular weight of 386.47 g/mol. Its IUPAC name is 4-[3-(2,6-dimethylmorpholin-4-yl)propylamino]-N-methyl-3-nitrobenzenesulfonamide.

Molecular Properties

Compound Name4-[3-(2,6-dimethylmorpholin-4-yl)propylamino]-N-methyl-3-nitrobenzenesulfonamide
PubChem CID24623806
Molecular FormulaC16H26N4O5S
Molecular Weight386.47 g/mol
Exact Mass386.16
IUPAC Name4-[3-(2,6-dimethylmorpholin-4-yl)propylamino]-N-methyl-3-nitrobenzenesulfonamide
SMILESCNS(=O)(=O)c1ccc(NCCCN2CC(C)OC(C)C2)c([N+](=O)[O-])c1
InChIInChI=1S/C16H26N4O5S/c1-12-10-19(11-13(2)25-12)8-4-7-18-15-6-5-14(26(23,24)17-3)9-16(15)20(21)22/h5-6,9,12-13,17-18H,4,7-8,10-11H2,1-3H3
InChIKeyFJJAPSIZYITBIL-UHFFFAOYSA-N
XLogP1.41
TPSA113.81 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds8
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500386.47
LogP ≤ 51.41
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

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

4-[4-(methylsulfamoyl)-2-nitroanilino]butanoic acid
CID 43386266
N-[3-(2,6-dimethylmorpholin-4-yl)propyl]-4-nitro-3-(trifluoromethyl)aniline
CID 112808868
4-[(2-amino-2-methylpropyl)amino]-N-methyl-3-nitrobenzenesulfonamide
CID 78954490
N-methyl-4-[3-(N-methylanilino)propylamino]-3-nitrobenzenesulfonamide
CID 51160058
4-(azetidin-3-ylamino)-N-methyl-3-nitrobenzenesulfonamide
CID 66186796
4-[2-(5-bromofuran-2-yl)ethylamino]-N-methyl-3-nitrobenzenesulfonamide
CID 133375156
(3S)-1-[3-[4-[(4-methylcyclohexyl)sulfamoyl]-2-nitroanilino]propyl]piperidine-3-carboxamide
CID 52521120
4-(cyclopent-3-en-1-ylamino)-N-methyl-3-nitrobenzenesulfonamide
CID 133362103
2-bromo-N-[3-[(2S,6S)-2,6-dimethylmorpholin-4-yl]propyl]-6-fluoro-4-nitroaniline
CID 95781581
4-[2-(2,4-difluorophenyl)ethylamino]-N-methyl-3-nitrobenzenesulfonamide
CID 133302386
1-[2-[(2S,6S)-2,6-dimethylmorpholin-4-yl]ethyl]-3-(4-methoxy-2-nitrophenyl)urea
CID 33480288
sodium 4-(dodecylamino)-3-nitrobenzenesulfonate
CID 45049270

Frequently Asked Questions

What is the IUPAC name of 4-[3-(2,6-dimethylmorpholin-4-yl)propylamino]-N-methyl-3-nitrobenzenesulfonamide?
The IUPAC name of 4-[3-(2,6-dimethylmorpholin-4-yl)propylamino]-N-methyl-3-nitrobenzenesulfonamide (CID 24623806) is 4-[3-(2,6-dimethylmorpholin-4-yl)propylamino]-N-methyl-3-nitrobenzenesulfonamide.
What is the SMILES notation for 4-[3-(2,6-dimethylmorpholin-4-yl)propylamino]-N-methyl-3-nitrobenzenesulfonamide?
The canonical SMILES for 4-[3-(2,6-dimethylmorpholin-4-yl)propylamino]-N-methyl-3-nitrobenzenesulfonamide is CNS(=O)(=O)c1ccc(NCCCN2CC(C)OC(C)C2)c([N+](=O)[O-])c1.
What is the InChIKey of 4-[3-(2,6-dimethylmorpholin-4-yl)propylamino]-N-methyl-3-nitrobenzenesulfonamide?
The InChIKey is FJJAPSIZYITBIL-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H26N4O5S/c1-12-10-19(11-13(2)25-12)8-4-7-18-15-6-5-14(26(23,24)17-3)9-16(15)20(21)22/h5-6,9,12-13,17-18H,4,7-8,10-11H2,1-3H3.
What are the key properties of 4-[3-(2,6-dimethylmorpholin-4-yl)propylamino]-N-methyl-3-nitrobenzenesulfonamide?
4-[3-(2,6-dimethylmorpholin-4-yl)propylamino]-N-methyl-3-nitrobenzenesulfonamide has a molecular weight of 386.47 g/mol, XLogP of 1.41, 8 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[3-(2,6-dimethylmorpholin-4-yl)propylamino]-N-methyl-3-nitrobenzenesulfonamide is sourced from PubChem (CID 24623806), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).