N-[[(2S)-4-methylmorpholin-2-yl]methyl]-4-methylsulfonyl-2-nitroaniline

C13H19N3O5S — CID 95047975

IUPACN-[[(2S)-4-methylmorpholin-2-yl]methyl]-4-methylsulfonyl-2-nitroaniline
SMILESCN1CCO[C@@H](CNc2ccc(S(C)(=O)=O)cc2[N+](=O)[O-])C1
InChIInChI=1S/C13H19N3O5S/c1-15-5-6-21-10(9-15)8-14-12-4-3-11(22(2,19)20)7-13(12)16(17)18/h3-4,7,10,14H,5-6,8-9H2,1-2H3/t10-/m0/s1
InChIKeyBLDCNNXXHQLGKU-JTQLQIEISA-N
MW329.38 g/mol
LogP0.74
Rot. Bonds5

About N-[[(2S)-4-methylmorpholin-2-yl]methyl]-4-methylsulfonyl-2-nitroaniline

N-[[(2S)-4-methylmorpholin-2-yl]methyl]-4-methylsulfonyl-2-nitroaniline (PubChem CID 95047975) has the molecular formula C13H19N3O5S and a molecular weight of 329.38 g/mol. Its IUPAC name is N-[[(2S)-4-methylmorpholin-2-yl]methyl]-4-methylsulfonyl-2-nitroaniline.

Molecular Properties

Compound NameN-[[(2S)-4-methylmorpholin-2-yl]methyl]-4-methylsulfonyl-2-nitroaniline
PubChem CID95047975
Molecular FormulaC13H19N3O5S
Molecular Weight329.38 g/mol
Exact Mass329.10
IUPAC NameN-[[(2S)-4-methylmorpholin-2-yl]methyl]-4-methylsulfonyl-2-nitroaniline
SMILESCN1CCO[C@@H](CNc2ccc(S(C)(=O)=O)cc2[N+](=O)[O-])C1
InChIInChI=1S/C13H19N3O5S/c1-15-5-6-21-10(9-15)8-14-12-4-3-11(22(2,19)20)7-13(12)16(17)18/h3-4,7,10,14H,5-6,8-9H2,1-2H3/t10-/m0/s1
InChIKeyBLDCNNXXHQLGKU-JTQLQIEISA-N
XLogP0.74
TPSA101.78 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500329.38
LogP ≤ 50.74
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

4-methylsulfonyl-2-nitro-N-(oxan-4-ylmethyl)aniline
CID 62351026
4-fluoro-5-methoxy-N-[(4-methylmorpholin-2-yl)methyl]-2-nitroaniline
CID 133360531
CID 139465682
CID 139465682
2-bromo-N-[(4-methylmorpholin-2-yl)methyl]-4-nitroaniline
CID 79034182
2-chloro-N-[[(2R)-4-methylmorpholin-2-yl]methyl]-4-nitroaniline
CID 94825699
2-nitro-N-[[(2R)-oxolan-2-yl]methyl]-4-pyrrolidin-1-ylsulfonylaniline
CID 9187100
2-[(4-methylmorpholin-2-yl)methylamino]-5-nitrobenzoic acid
CID 79082131
3-[(4-methylsulfonyl-2-nitroanilino)methyl]cyclopentan-1-ol
CID 103269651
4-[[(2R)-4-[2-(dimethylamino)acetyl]morpholin-2-yl]methylamino]-3-nitrobenzenesulfonamide
CID 67126431
4-morpholin-4-ylsulfonyl-2-nitro-N-[[(2R)-oxolan-2-yl]methyl]aniline
CID 9187073
6-methyl-N-[(4-methylmorpholin-2-yl)methyl]-5-nitropyridin-2-amine
CID 80712207
3-ethoxy-N-[(4-methylmorpholin-2-yl)methyl]-4-nitroaniline
CID 79083323

Frequently Asked Questions

What is the IUPAC name of N-[[(2S)-4-methylmorpholin-2-yl]methyl]-4-methylsulfonyl-2-nitroaniline?
The IUPAC name of N-[[(2S)-4-methylmorpholin-2-yl]methyl]-4-methylsulfonyl-2-nitroaniline (CID 95047975) is N-[[(2S)-4-methylmorpholin-2-yl]methyl]-4-methylsulfonyl-2-nitroaniline.
What is the SMILES notation for N-[[(2S)-4-methylmorpholin-2-yl]methyl]-4-methylsulfonyl-2-nitroaniline?
The canonical SMILES for N-[[(2S)-4-methylmorpholin-2-yl]methyl]-4-methylsulfonyl-2-nitroaniline is CN1CCO[C@@H](CNc2ccc(S(C)(=O)=O)cc2[N+](=O)[O-])C1.
What is the InChIKey of N-[[(2S)-4-methylmorpholin-2-yl]methyl]-4-methylsulfonyl-2-nitroaniline?
The InChIKey is BLDCNNXXHQLGKU-JTQLQIEISA-N. The full InChI is InChI=1S/C13H19N3O5S/c1-15-5-6-21-10(9-15)8-14-12-4-3-11(22(2,19)20)7-13(12)16(17)18/h3-4,7,10,14H,5-6,8-9H2,1-2H3/t10-/m0/s1.
What are the key properties of N-[[(2S)-4-methylmorpholin-2-yl]methyl]-4-methylsulfonyl-2-nitroaniline?
N-[[(2S)-4-methylmorpholin-2-yl]methyl]-4-methylsulfonyl-2-nitroaniline has a molecular weight of 329.38 g/mol, XLogP of 0.74, 5 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for N-[[(2S)-4-methylmorpholin-2-yl]methyl]-4-methylsulfonyl-2-nitroaniline is sourced from PubChem (CID 95047975), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).