2-methyl-N-(2-morpholin-4-ylpropyl)-3-nitrobenzenesulfonamide

C14H21N3O5S — CID 46445130

IUPAC2-methyl-N-(2-morpholin-4-ylpropyl)-3-nitrobenzenesulfonamide
SMILESCc1c([N+](=O)[O-])cccc1S(=O)(=O)NCC(C)N1CCOCC1
InChIInChI=1S/C14H21N3O5S/c1-11(16-6-8-22-9-7-16)10-15-23(20,21)14-5-3-4-13(12(14)2)17(18)19/h3-5,11,15H,6-10H2,1-2H3
InChIKeyCQLCIZXONGTZGK-UHFFFAOYSA-N
MW343.41 g/mol
LogP0.90
Rot. Bonds6

About 2-methyl-N-(2-morpholin-4-ylpropyl)-3-nitrobenzenesulfonamide

2-methyl-N-(2-morpholin-4-ylpropyl)-3-nitrobenzenesulfonamide (PubChem CID 46445130) has the molecular formula C14H21N3O5S and a molecular weight of 343.41 g/mol. Its IUPAC name is 2-methyl-N-(2-morpholin-4-ylpropyl)-3-nitrobenzenesulfonamide.

Molecular Properties

Compound Name2-methyl-N-(2-morpholin-4-ylpropyl)-3-nitrobenzenesulfonamide
PubChem CID46445130
Molecular FormulaC14H21N3O5S
Molecular Weight343.41 g/mol
Exact Mass343.12
IUPAC Name2-methyl-N-(2-morpholin-4-ylpropyl)-3-nitrobenzenesulfonamide
SMILESCc1c([N+](=O)[O-])cccc1S(=O)(=O)NCC(C)N1CCOCC1
InChIInChI=1S/C14H21N3O5S/c1-11(16-6-8-22-9-7-16)10-15-23(20,21)14-5-3-4-13(12(14)2)17(18)19/h3-5,11,15H,6-10H2,1-2H3
InChIKeyCQLCIZXONGTZGK-UHFFFAOYSA-N
XLogP0.90
TPSA101.78 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500343.41
LogP ≤ 50.90
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

2-bromo-N-(2-morpholin-4-ylpropyl)benzenesulfonamide
CID 43064542
N-[(2R)-2-(ethylamino)propyl]-2-methyl-3-nitrobenzenesulfonamide
CID 120664804
4-[1-(2-nitrophenyl)sulfonylpropan-2-yl]morpholine
CID 2908084
2,5-dimethyl-N-(2-morpholin-4-ylpropyl)benzenesulfonamide
CID 43064565
2-methyl-3-nitro-N-(3,3,3-trifluoro-2-piperazin-1-ylpropyl)benzenesulfonamide;hydrochloride
CID 120778853
2-methyl-3-nitro-N-[2-(propan-2-ylamino)ethyl]benzenesulfonamide
CID 62664964
N-[(2S)-2-ethyl-4-hydroxybutyl]-2-methyl-3-nitrobenzenesulfonamide
CID 96538006
N-[(2R)-2-morpholin-4-ylpropyl]-4-phenylbenzenesulfonamide
CID 39835568
4-fluoro-N-(2-morpholin-4-ylpropyl)benzenesulfonamide
CID 43064575
N-[2-(cyclopropylamino)ethyl]-2-methyl-3-nitrobenzenesulfonamide
CID 62664979
N-(2-iodoethyl)-2-methyl-3-nitrobenzenesulfonamide
CID 106442109
2-methyl-3-nitro-N-[[(2S)-oxolan-2-yl]methyl]benzenesulfonamide
CID 35289468

Frequently Asked Questions

What is the IUPAC name of 2-methyl-N-(2-morpholin-4-ylpropyl)-3-nitrobenzenesulfonamide?
The IUPAC name of 2-methyl-N-(2-morpholin-4-ylpropyl)-3-nitrobenzenesulfonamide (CID 46445130) is 2-methyl-N-(2-morpholin-4-ylpropyl)-3-nitrobenzenesulfonamide.
What is the SMILES notation for 2-methyl-N-(2-morpholin-4-ylpropyl)-3-nitrobenzenesulfonamide?
The canonical SMILES for 2-methyl-N-(2-morpholin-4-ylpropyl)-3-nitrobenzenesulfonamide is Cc1c([N+](=O)[O-])cccc1S(=O)(=O)NCC(C)N1CCOCC1.
What is the InChIKey of 2-methyl-N-(2-morpholin-4-ylpropyl)-3-nitrobenzenesulfonamide?
The InChIKey is CQLCIZXONGTZGK-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H21N3O5S/c1-11(16-6-8-22-9-7-16)10-15-23(20,21)14-5-3-4-13(12(14)2)17(18)19/h3-5,11,15H,6-10H2,1-2H3.
What are the key properties of 2-methyl-N-(2-morpholin-4-ylpropyl)-3-nitrobenzenesulfonamide?
2-methyl-N-(2-morpholin-4-ylpropyl)-3-nitrobenzenesulfonamide has a molecular weight of 343.41 g/mol, XLogP of 0.90, 6 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-methyl-N-(2-morpholin-4-ylpropyl)-3-nitrobenzenesulfonamide is sourced from PubChem (CID 46445130), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).