N'-hydroxy-4-(2-hydroxyethoxy)-1-(4-methylphenyl)sulfonylpiperidine-4-carboximidamide

C15H23N3O5S — CID 91074886

IUPACN'-hydroxy-4-(2-hydroxyethoxy)-1-(4-methylphenyl)sulfonylpiperidine-4-carboximidamide
SMILESCc1ccc(S(=O)(=O)N2CCC(OCCO)(C(N)=NO)CC2)cc1
InChIInChI=1S/C15H23N3O5S/c1-12-2-4-13(5-3-12)24(21,22)18-8-6-15(7-9-18,14(16)17-20)23-11-10-19/h2-5,19-20H,6-11H2,1H3,(H2,16,17)
InChIKeyQQCNGWMLMPOFIH-UHFFFAOYSA-N
MW357.43 g/mol
LogP0.27
Rot. Bonds6

About N'-hydroxy-4-(2-hydroxyethoxy)-1-(4-methylphenyl)sulfonylpiperidine-4-carboximidamide

N'-hydroxy-4-(2-hydroxyethoxy)-1-(4-methylphenyl)sulfonylpiperidine-4-carboximidamide (PubChem CID 91074886) has the molecular formula C15H23N3O5S and a molecular weight of 357.43 g/mol. Its IUPAC name is N'-hydroxy-4-(2-hydroxyethoxy)-1-(4-methylphenyl)sulfonylpiperidine-4-carboximidamide.

Molecular Properties

Compound NameN'-hydroxy-4-(2-hydroxyethoxy)-1-(4-methylphenyl)sulfonylpiperidine-4-carboximidamide
PubChem CID91074886
Molecular FormulaC15H23N3O5S
Molecular Weight357.43 g/mol
Exact Mass357.14
IUPAC NameN'-hydroxy-4-(2-hydroxyethoxy)-1-(4-methylphenyl)sulfonylpiperidine-4-carboximidamide
SMILESCc1ccc(S(=O)(=O)N2CCC(OCCO)(C(N)=NO)CC2)cc1
InChIInChI=1S/C15H23N3O5S/c1-12-2-4-13(5-3-12)24(21,22)18-8-6-15(7-9-18,14(16)17-20)23-11-10-19/h2-5,19-20H,6-11H2,1H3,(H2,16,17)
InChIKeyQQCNGWMLMPOFIH-UHFFFAOYSA-N
XLogP0.27
TPSA125.45 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500357.43
LogP ≤ 50.27
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'imine_2', 'substructure': 'N/A'}, {'alert_name': 'oxime_1', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Related Compounds

4-methyl-1-(4-methylphenyl)sulfonylpiperidin-4-ol
CID 81103611
2-[4-(4-methylphenyl)sulfonylpiperazin-1-yl]acetamide
CID 8742873
dipropan-2-yl 1-(4-methylphenyl)sulfonylpiperidine-4,4-dicarboxylate
CID 86811230
1-ethylsulfonyl-4-(4-methylphenyl)sulfonylpiperazine
CID 719622
4,10-bis-(4-methylphenyl)sulfonyl-1,7-dioxa-4,10-diazacyclododecane
CID 1101145
2-[1-(4-methylphenyl)sulfonylpyrrolidin-3-yl]ethanol
CID 102077480
ethyl 4-(4-methylphenyl)sulfonyl-1,4-diazepane-1-carboxylate
CID 110799188
1-(4-methylphenyl)sulfonyl-azacycloundecane
CID 12715310
2-hydroxy-1-[4-(4-methylphenyl)sulfonylpiperazin-1-yl]ethanone
CID 16769203
ethyl 4-fluoro-1-(4-methylphenyl)sulfonylpiperidine-4-carboxylate;ethyl 4-fluoropiperidine-4-carboxylate
CID 159445983
2-methoxy-1-[4-(4-methylphenyl)sulfonylpiperazin-1-yl]ethanone
CID 9495897
(2S)-2-methyl-4-(4-methylphenyl)sulfonylmorpholine-2-carboxamide
CID 95839416

Frequently Asked Questions

What is the IUPAC name of N'-hydroxy-4-(2-hydroxyethoxy)-1-(4-methylphenyl)sulfonylpiperidine-4-carboximidamide?
The IUPAC name of N'-hydroxy-4-(2-hydroxyethoxy)-1-(4-methylphenyl)sulfonylpiperidine-4-carboximidamide (CID 91074886) is N'-hydroxy-4-(2-hydroxyethoxy)-1-(4-methylphenyl)sulfonylpiperidine-4-carboximidamide.
What is the SMILES notation for N'-hydroxy-4-(2-hydroxyethoxy)-1-(4-methylphenyl)sulfonylpiperidine-4-carboximidamide?
The canonical SMILES for N'-hydroxy-4-(2-hydroxyethoxy)-1-(4-methylphenyl)sulfonylpiperidine-4-carboximidamide is Cc1ccc(S(=O)(=O)N2CCC(OCCO)(C(N)=NO)CC2)cc1.
What is the InChIKey of N'-hydroxy-4-(2-hydroxyethoxy)-1-(4-methylphenyl)sulfonylpiperidine-4-carboximidamide?
The InChIKey is QQCNGWMLMPOFIH-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H23N3O5S/c1-12-2-4-13(5-3-12)24(21,22)18-8-6-15(7-9-18,14(16)17-20)23-11-10-19/h2-5,19-20H,6-11H2,1H3,(H2,16,17).
What are the key properties of N'-hydroxy-4-(2-hydroxyethoxy)-1-(4-methylphenyl)sulfonylpiperidine-4-carboximidamide?
N'-hydroxy-4-(2-hydroxyethoxy)-1-(4-methylphenyl)sulfonylpiperidine-4-carboximidamide has a molecular weight of 357.43 g/mol, XLogP of 0.27, 6 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N'-hydroxy-4-(2-hydroxyethoxy)-1-(4-methylphenyl)sulfonylpiperidine-4-carboximidamide is sourced from PubChem (CID 91074886), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).