[4-[2-[(2R,6R)-2,6-dimethylmorpholin-4-yl]sulfonylethylamino]-3-nitrophenyl]-phenylmethanone

C21H25N3O6S — CID 51943066

IUPAC[4-[2-[(2R,6R)-2,6-dimethylmorpholin-4-yl]sulfonylethylamino]-3-nitrophenyl]-phenylmethanone
SMILESC[C@@H]1CN(S(=O)(=O)CCNc2ccc(C(=O)c3ccccc3)cc2[N+](=O)[O-])C[C@@H](C)O1
InChIInChI=1S/C21H25N3O6S/c1-15-13-23(14-16(2)30-15)31(28,29)11-10-22-19-9-8-18(12-20(19)24(26)27)21(25)17-6-4-3-5-7-17/h3-9,12,15-16,22H,10-11,13-14H2,1-2H3/t15-,16-/m1/s1
InChIKeyDSJBVLAVNOLLHT-HZPDHXFCSA-N
MW447.51 g/mol
LogP2.68
Rot. Bonds8

About [4-[2-[(2R,6R)-2,6-dimethylmorpholin-4-yl]sulfonylethylamino]-3-nitrophenyl]-phenylmethanone

[4-[2-[(2R,6R)-2,6-dimethylmorpholin-4-yl]sulfonylethylamino]-3-nitrophenyl]-phenylmethanone (PubChem CID 51943066) has the molecular formula C21H25N3O6S and a molecular weight of 447.51 g/mol. Its IUPAC name is [4-[2-[(2R,6R)-2,6-dimethylmorpholin-4-yl]sulfonylethylamino]-3-nitrophenyl]-phenylmethanone.

Molecular Properties

Compound Name[4-[2-[(2R,6R)-2,6-dimethylmorpholin-4-yl]sulfonylethylamino]-3-nitrophenyl]-phenylmethanone
PubChem CID51943066
Molecular FormulaC21H25N3O6S
Molecular Weight447.51 g/mol
Exact Mass447.15
IUPAC Name[4-[2-[(2R,6R)-2,6-dimethylmorpholin-4-yl]sulfonylethylamino]-3-nitrophenyl]-phenylmethanone
SMILESC[C@@H]1CN(S(=O)(=O)CCNc2ccc(C(=O)c3ccccc3)cc2[N+](=O)[O-])C[C@@H](C)O1
InChIInChI=1S/C21H25N3O6S/c1-15-13-23(14-16(2)30-15)31(28,29)11-10-22-19-9-8-18(12-20(19)24(26)27)21(25)17-6-4-3-5-7-17/h3-9,12,15-16,22H,10-11,13-14H2,1-2H3/t15-,16-/m1/s1
InChIKeyDSJBVLAVNOLLHT-HZPDHXFCSA-N
XLogP2.68
TPSA118.85 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds8
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500447.51
LogP ≤ 52.68
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'}

Analyze [4-[2-[(2R,6R)-2,6-dimethylmorpholin-4-yl]sulfonylethylamino]-3-nitrophenyl]-phenylmethanone with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

N-[2-(2,6-dimethylmorpholin-4-yl)sulfonylethyl]-4-methylsulfonyl-3-nitroaniline
CID 47085793
[4-(benzylamino)-3-nitrophenyl]-[(2R,6S)-2,6-dimethylmorpholin-4-yl]methanone
CID 34281724
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
[4-(1,4-diazabicyclo[2.2.2]octan-2-ylmethylamino)-3-nitrophenyl]-phenylmethanone
CID 133399676
N-[2-(2,6-dimethylmorpholin-4-yl)sulfonylethyl]-2-(trifluoromethylsulfonyl)aniline
CID 55680667
methanesulfonamide;[4-(morpholin-2-ylmethylamino)-3-nitrophenyl]-phenylmethanone
CID 174952672
bis[4-(2-hydroxyethylamino)-3-nitrophenyl]methanone
CID 151369958
2,6-dimethyl-4-[(2-nitrophenyl)methylsulfonyl]morpholine
CID 4994526
N-[(4-chloro-3-nitrophenyl)methyl]-2-(2,6-dimethylmorpholin-4-yl)sulfonylethanamine
CID 55824776
[4-[(4-hydroxyphenyl)methylamino]-3-nitrophenyl]-phenylmethanone
CID 47020734
4-[3-(2,6-dimethylmorpholin-4-yl)propylamino]-N-methyl-3-nitrobenzenesulfonamide
CID 24623806

Frequently Asked Questions

What is the IUPAC name of [4-[2-[(2R,6R)-2,6-dimethylmorpholin-4-yl]sulfonylethylamino]-3-nitrophenyl]-phenylmethanone?
The IUPAC name of [4-[2-[(2R,6R)-2,6-dimethylmorpholin-4-yl]sulfonylethylamino]-3-nitrophenyl]-phenylmethanone (CID 51943066) is [4-[2-[(2R,6R)-2,6-dimethylmorpholin-4-yl]sulfonylethylamino]-3-nitrophenyl]-phenylmethanone.
What is the SMILES notation for [4-[2-[(2R,6R)-2,6-dimethylmorpholin-4-yl]sulfonylethylamino]-3-nitrophenyl]-phenylmethanone?
The canonical SMILES for [4-[2-[(2R,6R)-2,6-dimethylmorpholin-4-yl]sulfonylethylamino]-3-nitrophenyl]-phenylmethanone is C[C@@H]1CN(S(=O)(=O)CCNc2ccc(C(=O)c3ccccc3)cc2[N+](=O)[O-])C[C@@H](C)O1.
What is the InChIKey of [4-[2-[(2R,6R)-2,6-dimethylmorpholin-4-yl]sulfonylethylamino]-3-nitrophenyl]-phenylmethanone?
The InChIKey is DSJBVLAVNOLLHT-HZPDHXFCSA-N. The full InChI is InChI=1S/C21H25N3O6S/c1-15-13-23(14-16(2)30-15)31(28,29)11-10-22-19-9-8-18(12-20(19)24(26)27)21(25)17-6-4-3-5-7-17/h3-9,12,15-16,22H,10-11,13-14H2,1-2H3/t15-,16-/m1/s1.
What are the key properties of [4-[2-[(2R,6R)-2,6-dimethylmorpholin-4-yl]sulfonylethylamino]-3-nitrophenyl]-phenylmethanone?
[4-[2-[(2R,6R)-2,6-dimethylmorpholin-4-yl]sulfonylethylamino]-3-nitrophenyl]-phenylmethanone has a molecular weight of 447.51 g/mol, XLogP of 2.68, 8 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for [4-[2-[(2R,6R)-2,6-dimethylmorpholin-4-yl]sulfonylethylamino]-3-nitrophenyl]-phenylmethanone is sourced from PubChem (CID 51943066), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).