1-[3-(3,5-dimethylpiperidin-1-yl)sulfonylphenyl]-2-(2-nitroanilino)ethanone

C21H25N3O5S — CID 110824871

IUPAC1-[3-(3,5-dimethylpiperidin-1-yl)sulfonylphenyl]-2-(2-nitroanilino)ethanone
SMILESCC1CC(C)CN(S(=O)(=O)c2cccc(C(=O)CNc3ccccc3[N+](=O)[O-])c2)C1
InChIInChI=1S/C21H25N3O5S/c1-15-10-16(2)14-23(13-15)30(28,29)18-7-5-6-17(11-18)21(25)12-22-19-8-3-4-9-20(19)24(26)27/h3-9,11,15-16,22H,10,12-14H2,1-2H3
InChIKeyRKJDYTUOQYXDEQ-UHFFFAOYSA-N
MW431.51 g/mol
LogP3.56
Rot. Bonds7

About 1-[3-(3,5-dimethylpiperidin-1-yl)sulfonylphenyl]-2-(2-nitroanilino)ethanone

1-[3-(3,5-dimethylpiperidin-1-yl)sulfonylphenyl]-2-(2-nitroanilino)ethanone (PubChem CID 110824871) has the molecular formula C21H25N3O5S and a molecular weight of 431.51 g/mol. Its IUPAC name is 1-[3-(3,5-dimethylpiperidin-1-yl)sulfonylphenyl]-2-(2-nitroanilino)ethanone.

Molecular Properties

Compound Name1-[3-(3,5-dimethylpiperidin-1-yl)sulfonylphenyl]-2-(2-nitroanilino)ethanone
PubChem CID110824871
Molecular FormulaC21H25N3O5S
Molecular Weight431.51 g/mol
Exact Mass431.15
IUPAC Name1-[3-(3,5-dimethylpiperidin-1-yl)sulfonylphenyl]-2-(2-nitroanilino)ethanone
SMILESCC1CC(C)CN(S(=O)(=O)c2cccc(C(=O)CNc3ccccc3[N+](=O)[O-])c2)C1
InChIInChI=1S/C21H25N3O5S/c1-15-10-16(2)14-23(13-15)30(28,29)18-7-5-6-17(11-18)21(25)12-22-19-8-3-4-9-20(19)24(26)27/h3-9,11,15-16,22H,10,12-14H2,1-2H3
InChIKeyRKJDYTUOQYXDEQ-UHFFFAOYSA-N
XLogP3.56
TPSA109.62 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500431.51
LogP ≤ 53.56
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

1-[3-(3,5-dimethylpiperidin-1-yl)sulfonylphenyl]-2-(2-fluoroanilino)ethanone
CID 110824881
1-[3-(3,5-dimethylpiperidin-1-yl)sulfonylphenyl]-2-(3-methylanilino)ethanone
CID 110824862
1-[3-(3,5-dimethylpiperidin-1-yl)sulfonylphenyl]-2-[4-(4-methylpiperidin-1-yl)sulfonylanilino]ethanone
CID 110829776
2-[4-(2,6-dimethylmorpholin-4-yl)sulfonylanilino]-1-[3-(3,5-dimethylpiperidin-1-yl)sulfonylphenyl]ethanone
CID 110829775
1-[3-(3,5-dimethylpiperidin-1-yl)sulfonylphenyl]-2-[4-(3-methylpiperidin-1-yl)sulfonylanilino]ethanone
CID 110829801
1-[3-(3,5-dimethylpiperidin-1-yl)sulfonylphenyl]-2-(4-ethoxyanilino)ethanone
CID 110824865
2-(2-bromo-4-nitroanilino)-1-[3-(3-methylpiperidin-1-yl)sulfonylphenyl]ethanone
CID 110829382
1-[3-(3,5-dimethylpiperidin-1-yl)sulfonylphenyl]-2-[(5-propan-2-yl-1,3,4-thiadiazol-2-yl)amino]ethanone
CID 110829787
4-[[2-[3-(3,5-dimethylpiperidin-1-yl)sulfonylphenyl]-2-oxoethyl]amino]-1,5-dimethyl-2-phenylpyrazol-3-one
CID 110824890
3-(3,5-dimethylpiperidin-1-yl)sulfonyl-N-(3-nitrophenyl)benzamide
CID 55347661
4-[(3S,5S)-3,5-dimethylpiperidin-1-yl]sulfonyl-2-nitro-N-(thiophen-2-ylmethyl)aniline
CID 9111891
N-(2,3-dimethylphenyl)-3-[(3S,5R)-3,5-dimethylpiperidin-1-yl]sulfonylbenzamide
CID 2347527

Frequently Asked Questions

What is the IUPAC name of 1-[3-(3,5-dimethylpiperidin-1-yl)sulfonylphenyl]-2-(2-nitroanilino)ethanone?
The IUPAC name of 1-[3-(3,5-dimethylpiperidin-1-yl)sulfonylphenyl]-2-(2-nitroanilino)ethanone (CID 110824871) is 1-[3-(3,5-dimethylpiperidin-1-yl)sulfonylphenyl]-2-(2-nitroanilino)ethanone.
What is the SMILES notation for 1-[3-(3,5-dimethylpiperidin-1-yl)sulfonylphenyl]-2-(2-nitroanilino)ethanone?
The canonical SMILES for 1-[3-(3,5-dimethylpiperidin-1-yl)sulfonylphenyl]-2-(2-nitroanilino)ethanone is CC1CC(C)CN(S(=O)(=O)c2cccc(C(=O)CNc3ccccc3[N+](=O)[O-])c2)C1.
What is the InChIKey of 1-[3-(3,5-dimethylpiperidin-1-yl)sulfonylphenyl]-2-(2-nitroanilino)ethanone?
The InChIKey is RKJDYTUOQYXDEQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H25N3O5S/c1-15-10-16(2)14-23(13-15)30(28,29)18-7-5-6-17(11-18)21(25)12-22-19-8-3-4-9-20(19)24(26)27/h3-9,11,15-16,22H,10,12-14H2,1-2H3.
What are the key properties of 1-[3-(3,5-dimethylpiperidin-1-yl)sulfonylphenyl]-2-(2-nitroanilino)ethanone?
1-[3-(3,5-dimethylpiperidin-1-yl)sulfonylphenyl]-2-(2-nitroanilino)ethanone has a molecular weight of 431.51 g/mol, XLogP of 3.56, 7 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[3-(3,5-dimethylpiperidin-1-yl)sulfonylphenyl]-2-(2-nitroanilino)ethanone is sourced from PubChem (CID 110824871), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).