3-[4-(3,5-dimethylpiperidin-1-yl)sulfonyl-N-methyl-2-nitroanilino]propanoic acid

C17H25N3O6S — CID 166237594

IUPAC3-[4-(3,5-dimethylpiperidin-1-yl)sulfonyl-N-methyl-2-nitroanilino]propanoic acid
SMILESCC1CC(C)CN(S(=O)(=O)c2ccc(N(C)CCC(=O)O)c([N+](=O)[O-])c2)C1
InChIInChI=1S/C17H25N3O6S/c1-12-8-13(2)11-19(10-12)27(25,26)14-4-5-15(16(9-14)20(23)24)18(3)7-6-17(21)22/h4-5,9,12-13H,6-8,10-11H2,1-3H3,(H,21,22)
InChIKeyPMUPJJIGIULDNZ-UHFFFAOYSA-N
MW399.47 g/mol
LogP2.17
Rot. Bonds7

About 3-[4-(3,5-dimethylpiperidin-1-yl)sulfonyl-N-methyl-2-nitroanilino]propanoic acid

3-[4-(3,5-dimethylpiperidin-1-yl)sulfonyl-N-methyl-2-nitroanilino]propanoic acid (PubChem CID 166237594) has the molecular formula C17H25N3O6S and a molecular weight of 399.47 g/mol. Its IUPAC name is 3-[4-(3,5-dimethylpiperidin-1-yl)sulfonyl-N-methyl-2-nitroanilino]propanoic acid.

Molecular Properties

Compound Name3-[4-(3,5-dimethylpiperidin-1-yl)sulfonyl-N-methyl-2-nitroanilino]propanoic acid
PubChem CID166237594
Molecular FormulaC17H25N3O6S
Molecular Weight399.47 g/mol
Exact Mass399.15
IUPAC Name3-[4-(3,5-dimethylpiperidin-1-yl)sulfonyl-N-methyl-2-nitroanilino]propanoic acid
SMILESCC1CC(C)CN(S(=O)(=O)c2ccc(N(C)CCC(=O)O)c([N+](=O)[O-])c2)C1
InChIInChI=1S/C17H25N3O6S/c1-12-8-13(2)11-19(10-12)27(25,26)14-4-5-15(16(9-14)20(23)24)18(3)7-6-17(21)22/h4-5,9,12-13H,6-8,10-11H2,1-3H3,(H,21,22)
InChIKeyPMUPJJIGIULDNZ-UHFFFAOYSA-N
XLogP2.17
TPSA121.06 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500399.47
LogP ≤ 52.17
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

2-[4-[(3R,5S)-3,5-dimethylpiperidin-1-yl]sulfonyl-N-methyl-2-nitroanilino]-N,N-dimethylacetamide
CID 9110009
3-(N-methyl-4-morpholin-4-ylsulfonyl-2-nitroanilino)propanoic acid
CID 122059581
N-[4-[(3S,5R)-3,5-dimethylpiperidin-1-yl]sulfonyl-2-nitrophenyl]-N',N'-dimethylethane-1,2-diamine
CID 9280789
4-[(3S,5R)-3,5-dimethylpiperidin-1-yl]sulfonyl-N-methyl-2-nitroaniline
CID 9280658
3-(4-fluoro-N-methyl-2-nitroanilino)propanoic acid
CID 60986759
3-(4-iodo-N-methyl-2-nitroanilino)propanoic acid
CID 66066231
3-[4-(azepan-1-ylsulfonyl)-N-methyl-2-nitroanilino]-2-methylpropanoic acid
CID 122064969
3-[4-(cyclopropylcarbamoyl)-N-methyl-2-nitroanilino]propanoic acid
CID 122059583
1-(4-methoxy-3-nitrophenyl)sulfonyl-5-methylpiperidine-3-carboxylic acid
CID 122105513
3-[N-methyl-2-nitro-4-(trifluoromethyl)anilino]propanoic acid
CID 60987310
methyl 3-(N-methyl-2-nitro-4-sulfamoylanilino)propanoate
CID 62004488
2-(N-methyl-2-nitro-4-piperidin-1-ylsulfonylanilino)-1-pyrrolidin-1-ylethanone
CID 24525864

Frequently Asked Questions

What is the IUPAC name of 3-[4-(3,5-dimethylpiperidin-1-yl)sulfonyl-N-methyl-2-nitroanilino]propanoic acid?
The IUPAC name of 3-[4-(3,5-dimethylpiperidin-1-yl)sulfonyl-N-methyl-2-nitroanilino]propanoic acid (CID 166237594) is 3-[4-(3,5-dimethylpiperidin-1-yl)sulfonyl-N-methyl-2-nitroanilino]propanoic acid.
What is the SMILES notation for 3-[4-(3,5-dimethylpiperidin-1-yl)sulfonyl-N-methyl-2-nitroanilino]propanoic acid?
The canonical SMILES for 3-[4-(3,5-dimethylpiperidin-1-yl)sulfonyl-N-methyl-2-nitroanilino]propanoic acid is CC1CC(C)CN(S(=O)(=O)c2ccc(N(C)CCC(=O)O)c([N+](=O)[O-])c2)C1.
What is the InChIKey of 3-[4-(3,5-dimethylpiperidin-1-yl)sulfonyl-N-methyl-2-nitroanilino]propanoic acid?
The InChIKey is PMUPJJIGIULDNZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H25N3O6S/c1-12-8-13(2)11-19(10-12)27(25,26)14-4-5-15(16(9-14)20(23)24)18(3)7-6-17(21)22/h4-5,9,12-13H,6-8,10-11H2,1-3H3,(H,21,22).
What are the key properties of 3-[4-(3,5-dimethylpiperidin-1-yl)sulfonyl-N-methyl-2-nitroanilino]propanoic acid?
3-[4-(3,5-dimethylpiperidin-1-yl)sulfonyl-N-methyl-2-nitroanilino]propanoic acid has a molecular weight of 399.47 g/mol, XLogP of 2.17, 7 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[4-(3,5-dimethylpiperidin-1-yl)sulfonyl-N-methyl-2-nitroanilino]propanoic acid is sourced from PubChem (CID 166237594), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).