1-(4-morpholin-4-ylsulfonyl-2-nitrophenyl)piperidine-4-carboxylic acid

C16H21N3O7S — CID 3862082

IUPAC1-(4-morpholin-4-ylsulfonyl-2-nitrophenyl)piperidine-4-carboxylic acid
SMILESO=C(O)C1CCN(c2ccc(S(=O)(=O)N3CCOCC3)cc2[N+](=O)[O-])CC1
InChIInChI=1S/C16H21N3O7S/c20-16(21)12-3-5-17(6-4-12)14-2-1-13(11-15(14)19(22)23)27(24,25)18-7-9-26-10-8-18/h1-2,11-12H,3-10H2,(H,20,21)
InChIKeyFYVCDSDONYOVAZ-UHFFFAOYSA-N
MW399.43 g/mol
LogP0.92
Rot. Bonds5

About 1-(4-morpholin-4-ylsulfonyl-2-nitrophenyl)piperidine-4-carboxylic acid

1-(4-morpholin-4-ylsulfonyl-2-nitrophenyl)piperidine-4-carboxylic acid (PubChem CID 3862082) has the molecular formula C16H21N3O7S and a molecular weight of 399.43 g/mol. Its IUPAC name is 1-(4-morpholin-4-ylsulfonyl-2-nitrophenyl)piperidine-4-carboxylic acid.

Molecular Properties

Compound Name1-(4-morpholin-4-ylsulfonyl-2-nitrophenyl)piperidine-4-carboxylic acid
PubChem CID3862082
Molecular FormulaC16H21N3O7S
Molecular Weight399.43 g/mol
Exact Mass399.11
IUPAC Name1-(4-morpholin-4-ylsulfonyl-2-nitrophenyl)piperidine-4-carboxylic acid
SMILESO=C(O)C1CCN(c2ccc(S(=O)(=O)N3CCOCC3)cc2[N+](=O)[O-])CC1
InChIInChI=1S/C16H21N3O7S/c20-16(21)12-3-5-17(6-4-12)14-2-1-13(11-15(14)19(22)23)27(24,25)18-7-9-26-10-8-18/h1-2,11-12H,3-10H2,(H,20,21)
InChIKeyFYVCDSDONYOVAZ-UHFFFAOYSA-N
XLogP0.92
TPSA130.29 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500399.43
LogP ≤ 50.92
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

1-[2-Nitro-4-(piperidine-1-sulfonyl)phenyl]piperidine-4-carboxylic acid
CID 4868358
Ethyl 1-(2-morpholin-4-ylsulfonyl-4-nitrophenyl)piperidine-4-carboxylate
CID 2883296
3-Methyl-2-{[4-(morpholine-4-sulfonyl)-2-nitrophenyl]amino}butanoic acid
CID 3762450
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-(4-morpholin-4-ylsulfonyl-2-nitrophenyl)-N,N-dipropylpiperidine-4-carboxamide
CID 24685916
1-[4-(4-Morpholin-4-ylsulfonyl-2-nitrophenyl)piperazin-1-yl]ethanone
CID 4014661
1-(4-morpholin-4-ylsulfonyl-2-nitrophenyl)-N-prop-2-enylpiperidine-4-carboxamide
CID 3460368
1-{4-[(4-Carboxypiperidino)sulfonyl]-2-nitrophenyl}-4-piperidinecarboxylic acid
CID 3510892
N-(2-methylpropyl)-1-(4-morpholin-4-ylsulfonyl-2-nitrophenyl)piperidine-4-carboxamide
CID 5205912
Ethyl 4-(4-morpholin-4-ylsulfonyl-2-nitrophenyl)piperazine-1-carboxylate
CID 18278387

Frequently Asked Questions

What is the IUPAC name of 1-(4-morpholin-4-ylsulfonyl-2-nitrophenyl)piperidine-4-carboxylic acid?
The IUPAC name of 1-(4-morpholin-4-ylsulfonyl-2-nitrophenyl)piperidine-4-carboxylic acid (CID 3862082) is 1-(4-morpholin-4-ylsulfonyl-2-nitrophenyl)piperidine-4-carboxylic acid.
What is the SMILES notation for 1-(4-morpholin-4-ylsulfonyl-2-nitrophenyl)piperidine-4-carboxylic acid?
The canonical SMILES for 1-(4-morpholin-4-ylsulfonyl-2-nitrophenyl)piperidine-4-carboxylic acid is O=C(O)C1CCN(c2ccc(S(=O)(=O)N3CCOCC3)cc2[N+](=O)[O-])CC1.
What is the InChIKey of 1-(4-morpholin-4-ylsulfonyl-2-nitrophenyl)piperidine-4-carboxylic acid?
The InChIKey is FYVCDSDONYOVAZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H21N3O7S/c20-16(21)12-3-5-17(6-4-12)14-2-1-13(11-15(14)19(22)23)27(24,25)18-7-9-26-10-8-18/h1-2,11-12H,3-10H2,(H,20,21).
What are the key properties of 1-(4-morpholin-4-ylsulfonyl-2-nitrophenyl)piperidine-4-carboxylic acid?
1-(4-morpholin-4-ylsulfonyl-2-nitrophenyl)piperidine-4-carboxylic acid has a molecular weight of 399.43 g/mol, XLogP of 0.92, 5 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(4-morpholin-4-ylsulfonyl-2-nitrophenyl)piperidine-4-carboxylic acid is sourced from PubChem (CID 3862082), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).