N-[2-(2,6-dimethylmorpholin-4-yl)sulfonylethyl]-4-methylsulfonyl-3-nitroaniline

C15H23N3O7S2 — CID 47085793

IUPACN-[2-(2,6-dimethylmorpholin-4-yl)sulfonylethyl]-4-methylsulfonyl-3-nitroaniline
SMILESCC1CN(S(=O)(=O)CCNc2ccc(S(C)(=O)=O)c([N+](=O)[O-])c2)CC(C)O1
InChIInChI=1S/C15H23N3O7S2/c1-11-9-17(10-12(2)25-11)27(23,24)7-6-16-13-4-5-15(26(3,21)22)14(8-13)18(19)20/h4-5,8,11-12,16H,6-7,9-10H2,1-3H3
InChIKeySOPMWZQQVLEGNJ-UHFFFAOYSA-N
MW421.50 g/mol
LogP0.85
Rot. Bonds7

About N-[2-(2,6-dimethylmorpholin-4-yl)sulfonylethyl]-4-methylsulfonyl-3-nitroaniline

N-[2-(2,6-dimethylmorpholin-4-yl)sulfonylethyl]-4-methylsulfonyl-3-nitroaniline (PubChem CID 47085793) has the molecular formula C15H23N3O7S2 and a molecular weight of 421.50 g/mol. Its IUPAC name is N-[2-(2,6-dimethylmorpholin-4-yl)sulfonylethyl]-4-methylsulfonyl-3-nitroaniline.

Molecular Properties

Compound NameN-[2-(2,6-dimethylmorpholin-4-yl)sulfonylethyl]-4-methylsulfonyl-3-nitroaniline
PubChem CID47085793
Molecular FormulaC15H23N3O7S2
Molecular Weight421.50 g/mol
Exact Mass421.10
IUPAC NameN-[2-(2,6-dimethylmorpholin-4-yl)sulfonylethyl]-4-methylsulfonyl-3-nitroaniline
SMILESCC1CN(S(=O)(=O)CCNc2ccc(S(C)(=O)=O)c([N+](=O)[O-])c2)CC(C)O1
InChIInChI=1S/C15H23N3O7S2/c1-11-9-17(10-12(2)25-11)27(23,24)7-6-16-13-4-5-15(26(3,21)22)14(8-13)18(19)20/h4-5,8,11-12,16H,6-7,9-10H2,1-3H3
InChIKeySOPMWZQQVLEGNJ-UHFFFAOYSA-N
XLogP0.85
TPSA135.92 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds7
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500421.50
LogP ≤ 50.85
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

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

[4-[2-[(2R,6R)-2,6-dimethylmorpholin-4-yl]sulfonylethylamino]-3-nitrophenyl]-phenylmethanone
CID 51943066
N-[(4-chloro-3-nitrophenyl)methyl]-2-(2,6-dimethylmorpholin-4-yl)sulfonylethanamine
CID 55824776
N-[3-(2,6-dimethylmorpholin-4-yl)propyl]-4-nitro-3-(trifluoromethyl)aniline
CID 112808868
2,6-dimethyl-4-(2-methyl-3-nitrophenyl)sulfonylmorpholine
CID 42950856
2,6-dimethyl-4-[(2-nitrophenyl)methylsulfonyl]morpholine
CID 4994526
N-[2-(2,6-dimethylmorpholin-4-yl)sulfonylethyl]-5-nitroquinolin-6-amine
CID 47053832
4-(4-acetylpiperazin-1-yl)-N-[2-(2,6-dimethylmorpholin-4-yl)sulfonylethyl]-3-nitrobenzamide
CID 55658089
N-[2-(2,6-dimethylmorpholin-4-yl)sulfonylethyl]-2-(trifluoromethylsulfonyl)aniline
CID 55680667
(2S,6S)-2,6-dimethyl-4-(2-methyl-5-nitrophenyl)sulfonylmorpholine
CID 7510206
N-(2-methylcyclopropyl)-2-nitro-4-(propylamino)benzenesulfonamide
CID 62408264
N-[2-[(2S,6S)-2,6-dimethylmorpholin-4-yl]sulfonylethyl]-2-hydroxy-5-[(3-nitrophenyl)sulfonylamino]benzamide
CID 98366483
N-[2-[(2R,6S)-2,6-dimethylmorpholin-4-yl]sulfonylethyl]-2,2-dimethylpropan-1-amine
CID 95177772

Frequently Asked Questions

What is the IUPAC name of N-[2-(2,6-dimethylmorpholin-4-yl)sulfonylethyl]-4-methylsulfonyl-3-nitroaniline?
The IUPAC name of N-[2-(2,6-dimethylmorpholin-4-yl)sulfonylethyl]-4-methylsulfonyl-3-nitroaniline (CID 47085793) is N-[2-(2,6-dimethylmorpholin-4-yl)sulfonylethyl]-4-methylsulfonyl-3-nitroaniline.
What is the SMILES notation for N-[2-(2,6-dimethylmorpholin-4-yl)sulfonylethyl]-4-methylsulfonyl-3-nitroaniline?
The canonical SMILES for N-[2-(2,6-dimethylmorpholin-4-yl)sulfonylethyl]-4-methylsulfonyl-3-nitroaniline is CC1CN(S(=O)(=O)CCNc2ccc(S(C)(=O)=O)c([N+](=O)[O-])c2)CC(C)O1.
What is the InChIKey of N-[2-(2,6-dimethylmorpholin-4-yl)sulfonylethyl]-4-methylsulfonyl-3-nitroaniline?
The InChIKey is SOPMWZQQVLEGNJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H23N3O7S2/c1-11-9-17(10-12(2)25-11)27(23,24)7-6-16-13-4-5-15(26(3,21)22)14(8-13)18(19)20/h4-5,8,11-12,16H,6-7,9-10H2,1-3H3.
What are the key properties of N-[2-(2,6-dimethylmorpholin-4-yl)sulfonylethyl]-4-methylsulfonyl-3-nitroaniline?
N-[2-(2,6-dimethylmorpholin-4-yl)sulfonylethyl]-4-methylsulfonyl-3-nitroaniline has a molecular weight of 421.50 g/mol, XLogP of 0.85, 7 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for N-[2-(2,6-dimethylmorpholin-4-yl)sulfonylethyl]-4-methylsulfonyl-3-nitroaniline is sourced from PubChem (CID 47085793), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).