hydroxylamine;1-[2-(4-methoxyphenyl)ethyl]-2-(4-methoxyphenyl)sulfonylpiperidine-4-carboxylic acid

C22H33N3O8S — CID 70097581

IUPAChydroxylamine;1-[2-(4-methoxyphenyl)ethyl]-2-(4-methoxyphenyl)sulfonylpiperidine-4-carboxylic acid
SMILESCOc1ccc(CCN2CCC(C(=O)O)CC2S(=O)(=O)c2ccc(OC)cc2)cc1.NO.NO
InChIInChI=1S/C22H27NO6S.2H3NO/c1-28-18-5-3-16(4-6-18)11-13-23-14-12-17(22(24)25)15-21(23)30(26,27)20-9-7-19(29-2)8-10-20;2*1-2/h3-10,17,21H,11-15H2,1-2H3,(H,24,25);2*2H,1H2
InChIKeyRYMFAGLCYSQQEX-UHFFFAOYSA-N
MW499.59 g/mol
LogP1.51
Rot. Bonds8

About hydroxylamine;1-[2-(4-methoxyphenyl)ethyl]-2-(4-methoxyphenyl)sulfonylpiperidine-4-carboxylic acid

hydroxylamine;1-[2-(4-methoxyphenyl)ethyl]-2-(4-methoxyphenyl)sulfonylpiperidine-4-carboxylic acid (PubChem CID 70097581) has the molecular formula C22H33N3O8S and a molecular weight of 499.59 g/mol. Its IUPAC name is hydroxylamine;1-[2-(4-methoxyphenyl)ethyl]-2-(4-methoxyphenyl)sulfonylpiperidine-4-carboxylic acid.

Molecular Properties

Compound Namehydroxylamine;1-[2-(4-methoxyphenyl)ethyl]-2-(4-methoxyphenyl)sulfonylpiperidine-4-carboxylic acid
PubChem CID70097581
Molecular FormulaC22H33N3O8S
Molecular Weight499.59 g/mol
Exact Mass499.20
IUPAC Namehydroxylamine;1-[2-(4-methoxyphenyl)ethyl]-2-(4-methoxyphenyl)sulfonylpiperidine-4-carboxylic acid
SMILESCOc1ccc(CCN2CCC(C(=O)O)CC2S(=O)(=O)c2ccc(OC)cc2)cc1.NO.NO
InChIInChI=1S/C22H27NO6S.2H3NO/c1-28-18-5-3-16(4-6-18)11-13-23-14-12-17(22(24)25)15-21(23)30(26,27)20-9-7-19(29-2)8-10-20;2*1-2/h3-10,17,21H,11-15H2,1-2H3,(H,24,25);2*2H,1H2
InChIKeyRYMFAGLCYSQQEX-UHFFFAOYSA-N
XLogP1.51
TPSA185.64 Ų
H-Bond Donors5
H-Bond Acceptors10
Rotatable Bonds8
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500499.59
LogP ≤ 51.51
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 1010

Computed Properties (RDKit)

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

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Related Compounds

1-[2-(4-methoxyphenyl)ethyl]-2-methylpyrrolidine-3-carboxylic acid
CID 79370835
ethyl 4-(4-methoxyphenyl)sulfonyl-1-(2-phenylethyl)piperidine-2-carboxylate
CID 70133731
1-[2-(4-methoxyphenyl)ethyl]piperidine-4-carboxamide
CID 9442958
1-(4-methoxyphenyl)sulfonyl-2-methylpiperidine-4-carboxylic acid
CID 106742444
(3S)-1-[2-(4-methoxyphenyl)ethyl]piperidine-3-carboxylic acid
CID 93048464
1-[2-(4-methoxyphenyl)acetyl]pyrrolidine-3-carboxylic acid
CID 63006760
[1-[2-(4-methoxyphenyl)ethyl]-4-methylpiperidin-2-yl]methanamine
CID 65446764
1-[(5aS,8aS)-1-[2-(4-methoxyphenyl)ethyl]-2,3,4,5,5a,6,8,8a-octahydropyrrolo[3,4-b]azepin-7-yl]-2-phenylethanone
CID 95795639
2-(4-methoxyphenyl)-1-[3-methyl-4-(2-phenylethyl)piperazin-1-yl]ethanone
CID 110658153
(3R)-1-[2-(4-methoxyphenyl)ethyl]-5-oxopyrrolidine-3-carboxylic acid
CID 972679
(3S)-4-[2-(4-methoxyphenyl)ethyl]morpholine-3-carboxamide
CID 97157333
4-(4-methoxyphenyl)sulfonyl-1-[(4-pyridin-2-ylphenyl)methyl]piperidine-2-carboxylic acid
CID 70126130

Frequently Asked Questions

What is the IUPAC name of hydroxylamine;1-[2-(4-methoxyphenyl)ethyl]-2-(4-methoxyphenyl)sulfonylpiperidine-4-carboxylic acid?
The IUPAC name of hydroxylamine;1-[2-(4-methoxyphenyl)ethyl]-2-(4-methoxyphenyl)sulfonylpiperidine-4-carboxylic acid (CID 70097581) is hydroxylamine;1-[2-(4-methoxyphenyl)ethyl]-2-(4-methoxyphenyl)sulfonylpiperidine-4-carboxylic acid.
What is the SMILES notation for hydroxylamine;1-[2-(4-methoxyphenyl)ethyl]-2-(4-methoxyphenyl)sulfonylpiperidine-4-carboxylic acid?
The canonical SMILES for hydroxylamine;1-[2-(4-methoxyphenyl)ethyl]-2-(4-methoxyphenyl)sulfonylpiperidine-4-carboxylic acid is COc1ccc(CCN2CCC(C(=O)O)CC2S(=O)(=O)c2ccc(OC)cc2)cc1.NO.NO.
What is the InChIKey of hydroxylamine;1-[2-(4-methoxyphenyl)ethyl]-2-(4-methoxyphenyl)sulfonylpiperidine-4-carboxylic acid?
The InChIKey is RYMFAGLCYSQQEX-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H27NO6S.2H3NO/c1-28-18-5-3-16(4-6-18)11-13-23-14-12-17(22(24)25)15-21(23)30(26,27)20-9-7-19(29-2)8-10-20;2*1-2/h3-10,17,21H,11-15H2,1-2H3,(H,24,25);2*2H,1H2.
What are the key properties of hydroxylamine;1-[2-(4-methoxyphenyl)ethyl]-2-(4-methoxyphenyl)sulfonylpiperidine-4-carboxylic acid?
hydroxylamine;1-[2-(4-methoxyphenyl)ethyl]-2-(4-methoxyphenyl)sulfonylpiperidine-4-carboxylic acid has a molecular weight of 499.59 g/mol, XLogP of 1.51, 8 rotatable bonds, 5 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for hydroxylamine;1-[2-(4-methoxyphenyl)ethyl]-2-(4-methoxyphenyl)sulfonylpiperidine-4-carboxylic acid is sourced from PubChem (CID 70097581), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).