5-[1-(2-methyl-6-nitrophenyl)sulfonylpiperidin-4-yl]-1,3-oxazole-4-carboxylic acid

C16H17N3O7S — CID 155962571

IUPAC5-[1-(2-methyl-6-nitrophenyl)sulfonylpiperidin-4-yl]-1,3-oxazole-4-carboxylic acid
SMILESCc1cccc([N+](=O)[O-])c1S(=O)(=O)N1CCC(c2ocnc2C(=O)O)CC1
InChIInChI=1S/C16H17N3O7S/c1-10-3-2-4-12(19(22)23)15(10)27(24,25)18-7-5-11(6-8-18)14-13(16(20)21)17-9-26-14/h2-4,9,11H,5-8H2,1H3,(H,20,21)
InChIKeyCBSNUBGFTLRCGS-UHFFFAOYSA-N
MW395.39 g/mol
LogP2.16
Rot. Bonds5

About 5-[1-(2-methyl-6-nitrophenyl)sulfonylpiperidin-4-yl]-1,3-oxazole-4-carboxylic acid

5-[1-(2-methyl-6-nitrophenyl)sulfonylpiperidin-4-yl]-1,3-oxazole-4-carboxylic acid (PubChem CID 155962571) has the molecular formula C16H17N3O7S and a molecular weight of 395.39 g/mol. Its IUPAC name is 5-[1-(2-methyl-6-nitrophenyl)sulfonylpiperidin-4-yl]-1,3-oxazole-4-carboxylic acid.

Molecular Properties

Compound Name5-[1-(2-methyl-6-nitrophenyl)sulfonylpiperidin-4-yl]-1,3-oxazole-4-carboxylic acid
PubChem CID155962571
Molecular FormulaC16H17N3O7S
Molecular Weight395.39 g/mol
Exact Mass395.08
IUPAC Name5-[1-(2-methyl-6-nitrophenyl)sulfonylpiperidin-4-yl]-1,3-oxazole-4-carboxylic acid
SMILESCc1cccc([N+](=O)[O-])c1S(=O)(=O)N1CCC(c2ocnc2C(=O)O)CC1
InChIInChI=1S/C16H17N3O7S/c1-10-3-2-4-12(19(22)23)15(10)27(24,25)18-7-5-11(6-8-18)14-13(16(20)21)17-9-26-14/h2-4,9,11H,5-8H2,1H3,(H,20,21)
InChIKeyCBSNUBGFTLRCGS-UHFFFAOYSA-N
XLogP2.16
TPSA143.85 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500395.39
LogP ≤ 52.16
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-methyl-6-nitrophenyl)sulfonylpiperidin-4-amine;hydrochloride
CID 119959318
1-(2-methyl-6-nitrophenyl)sulfonylpiperidine-4-carbaldehyde
CID 63845195
(3S)-1-(2-methyl-6-nitrophenyl)sulfonylpyrrolidin-3-amine
CID 115302171
(3R)-1-(2-methyl-6-nitrophenyl)sulfonylpyrrolidin-3-amine;hydrochloride
CID 119962817
N-[1-(2-methyl-6-nitrophenyl)sulfonylpiperidin-4-yl]pyridine-3-carboxamide
CID 47075501
(2R,5R)-2,5-dimethyl-4-(2-methyl-6-nitrophenyl)sulfonylmorpholine
CID 98720380
(3aS,6aR)-2-(2-methyl-6-nitrophenyl)sulfonyl-1,3,4,5,6,6a-hexahydrocyclopenta[c]pyrrole-3a-carboxylic acid
CID 120679592
3-methyl-1-(2-methyl-6-nitrophenyl)sulfonylpiperidin-2-amine
CID 107070815
2-(2-methyl-6-nitrophenyl)sulfonyl-2,8-diazaspiro[4.5]decane
CID 120718601
1-[3-fluoro-4-[4-(2-methyl-6-nitrophenyl)sulfonylpiperazin-1-yl]phenyl]ethanone
CID 55904136
5-methyl-1-(2-methyl-6-nitrophenyl)sulfonylpiperidin-3-amine
CID 79994162
2-(2-methyl-6-nitrophenyl)sulfonyl-1,3,3a,4,5,6,7,7a-octahydroisoindol-4-amine
CID 120584002

Frequently Asked Questions

What is the IUPAC name of 5-[1-(2-methyl-6-nitrophenyl)sulfonylpiperidin-4-yl]-1,3-oxazole-4-carboxylic acid?
The IUPAC name of 5-[1-(2-methyl-6-nitrophenyl)sulfonylpiperidin-4-yl]-1,3-oxazole-4-carboxylic acid (CID 155962571) is 5-[1-(2-methyl-6-nitrophenyl)sulfonylpiperidin-4-yl]-1,3-oxazole-4-carboxylic acid.
What is the SMILES notation for 5-[1-(2-methyl-6-nitrophenyl)sulfonylpiperidin-4-yl]-1,3-oxazole-4-carboxylic acid?
The canonical SMILES for 5-[1-(2-methyl-6-nitrophenyl)sulfonylpiperidin-4-yl]-1,3-oxazole-4-carboxylic acid is Cc1cccc([N+](=O)[O-])c1S(=O)(=O)N1CCC(c2ocnc2C(=O)O)CC1.
What is the InChIKey of 5-[1-(2-methyl-6-nitrophenyl)sulfonylpiperidin-4-yl]-1,3-oxazole-4-carboxylic acid?
The InChIKey is CBSNUBGFTLRCGS-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H17N3O7S/c1-10-3-2-4-12(19(22)23)15(10)27(24,25)18-7-5-11(6-8-18)14-13(16(20)21)17-9-26-14/h2-4,9,11H,5-8H2,1H3,(H,20,21).
What are the key properties of 5-[1-(2-methyl-6-nitrophenyl)sulfonylpiperidin-4-yl]-1,3-oxazole-4-carboxylic acid?
5-[1-(2-methyl-6-nitrophenyl)sulfonylpiperidin-4-yl]-1,3-oxazole-4-carboxylic acid has a molecular weight of 395.39 g/mol, XLogP of 2.16, 5 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[1-(2-methyl-6-nitrophenyl)sulfonylpiperidin-4-yl]-1,3-oxazole-4-carboxylic acid is sourced from PubChem (CID 155962571), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).