N-methyl-3-(3-methylsulfonylthiomorpholin-4-yl)-2-nitroaniline

C12H17N3O4S2 — CID 80834373

IUPACN-methyl-3-(3-methylsulfonylthiomorpholin-4-yl)-2-nitroaniline
SMILESCNc1cccc(N2CCSCC2S(C)(=O)=O)c1[N+](=O)[O-]
InChIInChI=1S/C12H17N3O4S2/c1-13-9-4-3-5-10(12(9)15(16)17)14-6-7-20-8-11(14)21(2,18)19/h3-5,11,13H,6-8H2,1-2H3
InChIKeyLIIYMRQVESDCRU-UHFFFAOYSA-N
MW331.42 g/mol
LogP1.56
Rot. Bonds4

About N-methyl-3-(3-methylsulfonylthiomorpholin-4-yl)-2-nitroaniline

N-methyl-3-(3-methylsulfonylthiomorpholin-4-yl)-2-nitroaniline (PubChem CID 80834373) has the molecular formula C12H17N3O4S2 and a molecular weight of 331.42 g/mol. Its IUPAC name is N-methyl-3-(3-methylsulfonylthiomorpholin-4-yl)-2-nitroaniline.

Molecular Properties

Compound NameN-methyl-3-(3-methylsulfonylthiomorpholin-4-yl)-2-nitroaniline
PubChem CID80834373
Molecular FormulaC12H17N3O4S2
Molecular Weight331.42 g/mol
Exact Mass331.07
IUPAC NameN-methyl-3-(3-methylsulfonylthiomorpholin-4-yl)-2-nitroaniline
SMILESCNc1cccc(N2CCSCC2S(C)(=O)=O)c1[N+](=O)[O-]
InChIInChI=1S/C12H17N3O4S2/c1-13-9-4-3-5-10(12(9)15(16)17)14-6-7-20-8-11(14)21(2,18)19/h3-5,11,13H,6-8H2,1-2H3
InChIKeyLIIYMRQVESDCRU-UHFFFAOYSA-N
XLogP1.56
TPSA92.55 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds4
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500331.42
LogP ≤ 51.56
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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

3-(3-methylsulfonylthiomorpholin-4-yl)-2-nitroaniline
CID 80850470
N-methyl-2-nitro-3-thiomorpholin-4-ylaniline
CID 80764698
3-(2,3-dimethylpiperidin-1-yl)-N-methyl-2-nitroaniline
CID 80822303
2-(3-methylsulfonylthiomorpholin-4-yl)-5-nitrobenzaldehyde
CID 66382988
[2-(3-methylsulfonylthiomorpholin-4-yl)phenyl]methanamine
CID 66372294
3-(2,3,3a,4,5,6,7,7a-octahydroindol-1-yl)-N-methyl-2-nitroaniline
CID 82751240
N-methyl-3-(4-methyl-6,7-dihydro-4H-thieno[3,2-c]pyridin-5-yl)-2-nitroaniline
CID 80789876
(1S)-1-[2-fluoro-6-(3-methylsulfonylthiomorpholin-4-yl)phenyl]ethanamine
CID 66383947
1-[2-(3-methylsulfonylthiomorpholin-4-yl)phenyl]ethanamine
CID 66382401
3-fluoro-2-(3-methylsulfonylthiomorpholin-4-yl)benzoic acid
CID 66384223
N,N-dimethyl-1-[3-(methylamino)-2-nitrophenyl]pyrrolidin-3-amine
CID 80828406
3-(3,5-dimethylpiperidin-1-yl)-N-methyl-2-nitroaniline
CID 80767775

Frequently Asked Questions

What is the IUPAC name of N-methyl-3-(3-methylsulfonylthiomorpholin-4-yl)-2-nitroaniline?
The IUPAC name of N-methyl-3-(3-methylsulfonylthiomorpholin-4-yl)-2-nitroaniline (CID 80834373) is N-methyl-3-(3-methylsulfonylthiomorpholin-4-yl)-2-nitroaniline.
What is the SMILES notation for N-methyl-3-(3-methylsulfonylthiomorpholin-4-yl)-2-nitroaniline?
The canonical SMILES for N-methyl-3-(3-methylsulfonylthiomorpholin-4-yl)-2-nitroaniline is CNc1cccc(N2CCSCC2S(C)(=O)=O)c1[N+](=O)[O-].
What is the InChIKey of N-methyl-3-(3-methylsulfonylthiomorpholin-4-yl)-2-nitroaniline?
The InChIKey is LIIYMRQVESDCRU-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H17N3O4S2/c1-13-9-4-3-5-10(12(9)15(16)17)14-6-7-20-8-11(14)21(2,18)19/h3-5,11,13H,6-8H2,1-2H3.
What are the key properties of N-methyl-3-(3-methylsulfonylthiomorpholin-4-yl)-2-nitroaniline?
N-methyl-3-(3-methylsulfonylthiomorpholin-4-yl)-2-nitroaniline has a molecular weight of 331.42 g/mol, XLogP of 1.56, 4 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for N-methyl-3-(3-methylsulfonylthiomorpholin-4-yl)-2-nitroaniline is sourced from PubChem (CID 80834373), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).