1-(2-nitro-4-piperidin-1-ylsulfonylphenyl)piperidine-4-carboxylic acid

C17H23N3O6S — CID 4868358

IUPAC1-(2-nitro-4-piperidin-1-ylsulfonylphenyl)piperidine-4-carboxylic acid
SMILESO=C(O)C1CCN(c2ccc(S(=O)(=O)N3CCCCC3)cc2[N+](=O)[O-])CC1
InChIInChI=1S/C17H23N3O6S/c21-17(22)13-6-10-18(11-7-13)15-5-4-14(12-16(15)20(23)24)27(25,26)19-8-2-1-3-9-19/h4-5,12-13H,1-3,6-11H2,(H,21,22)
InChIKeyBWUWTHGRIRHNAV-UHFFFAOYSA-N
MW397.45 g/mol
LogP2.07
Rot. Bonds5

About 1-(2-nitro-4-piperidin-1-ylsulfonylphenyl)piperidine-4-carboxylic acid

1-(2-nitro-4-piperidin-1-ylsulfonylphenyl)piperidine-4-carboxylic acid (PubChem CID 4868358) has the molecular formula C17H23N3O6S and a molecular weight of 397.45 g/mol. Its IUPAC name is 1-(2-nitro-4-piperidin-1-ylsulfonylphenyl)piperidine-4-carboxylic acid.

Molecular Properties

Compound Name1-(2-nitro-4-piperidin-1-ylsulfonylphenyl)piperidine-4-carboxylic acid
PubChem CID4868358
Molecular FormulaC17H23N3O6S
Molecular Weight397.45 g/mol
Exact Mass397.13
IUPAC Name1-(2-nitro-4-piperidin-1-ylsulfonylphenyl)piperidine-4-carboxylic acid
SMILESO=C(O)C1CCN(c2ccc(S(=O)(=O)N3CCCCC3)cc2[N+](=O)[O-])CC1
InChIInChI=1S/C17H23N3O6S/c21-17(22)13-6-10-18(11-7-13)15-5-4-14(12-16(15)20(23)24)27(25,26)19-8-2-1-3-9-19/h4-5,12-13H,1-3,6-11H2,(H,21,22)
InChIKeyBWUWTHGRIRHNAV-UHFFFAOYSA-N
XLogP2.07
TPSA121.06 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500397.45
LogP ≤ 52.07
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-[4-(2-Nitro-4-piperidin-1-ylsulfonylphenyl)piperazin-1-yl]ethanone
CID 4544760
1-[4-(Morpholine-4-sulfonyl)-2-nitrophenyl]piperidine-4-carboxylic acid
CID 3862082
1-({4-[Benzyl(methyl)amino]-3-nitrophenyl}sulfonyl)-4-piperidinecarboxylic acid
CID 3791836
1-{[4-(4-Hydroxypiperidino)-3-nitrophenyl]sulfonyl}-4-piperidinecarboxylic acid
CID 4672004
Ethyl 4-[4-(4-methylpiperidin-1-yl)sulfonyl-2-nitrophenyl]piperazine-1-carboxylate
CID 4824368
1-Methyl-4-(2-nitro-4-piperidin-1-ylsulfonylphenyl)piperazine
CID 5019668
1-(4-morpholin-4-ylsulfonyl-2-nitrophenyl)-N,N-dipropylpiperidine-4-carboxamide
CID 24685916
1-{4-[(4-Carboxypiperidino)sulfonyl]-2-nitrophenyl}-4-piperidinecarboxylic acid
CID 3510892
Ethyl 1-(2-nitro-4-((trifluoromethyl)sulfonyl)phenyl)piperidine-4-carboxylate
CID 18590738
N-butyl-N-methyl-1-(4-morpholin-4-ylsulfonyl-2-nitrophenyl)piperidine-4-carboxamide
CID 24979433
1-(2-Nitro-4-piperidin-1-ylsulfonylphenyl)piperidine-4-carboxamide
CID 5014725
1-[4-(Diethylsulfamoyl)-2-nitrophenyl]piperidine-4-carboxylic acid
CID 4868357

Frequently Asked Questions

What is the IUPAC name of 1-(2-nitro-4-piperidin-1-ylsulfonylphenyl)piperidine-4-carboxylic acid?
The IUPAC name of 1-(2-nitro-4-piperidin-1-ylsulfonylphenyl)piperidine-4-carboxylic acid (CID 4868358) is 1-(2-nitro-4-piperidin-1-ylsulfonylphenyl)piperidine-4-carboxylic acid.
What is the SMILES notation for 1-(2-nitro-4-piperidin-1-ylsulfonylphenyl)piperidine-4-carboxylic acid?
The canonical SMILES for 1-(2-nitro-4-piperidin-1-ylsulfonylphenyl)piperidine-4-carboxylic acid is O=C(O)C1CCN(c2ccc(S(=O)(=O)N3CCCCC3)cc2[N+](=O)[O-])CC1.
What is the InChIKey of 1-(2-nitro-4-piperidin-1-ylsulfonylphenyl)piperidine-4-carboxylic acid?
The InChIKey is BWUWTHGRIRHNAV-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H23N3O6S/c21-17(22)13-6-10-18(11-7-13)15-5-4-14(12-16(15)20(23)24)27(25,26)19-8-2-1-3-9-19/h4-5,12-13H,1-3,6-11H2,(H,21,22).
What are the key properties of 1-(2-nitro-4-piperidin-1-ylsulfonylphenyl)piperidine-4-carboxylic acid?
1-(2-nitro-4-piperidin-1-ylsulfonylphenyl)piperidine-4-carboxylic acid has a molecular weight of 397.45 g/mol, XLogP of 2.07, 5 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(2-nitro-4-piperidin-1-ylsulfonylphenyl)piperidine-4-carboxylic acid is sourced from PubChem (CID 4868358), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).