4-(4-butoxyphenyl)sulfonyl-2-[iodo(phenyl)methyl]piperidine-1-carboxylic acid;hydroxylamine

C23H31IN2O6S — CID 70132928

IUPAC4-(4-butoxyphenyl)sulfonyl-2-[iodo(phenyl)methyl]piperidine-1-carboxylic acid;hydroxylamine
SMILESCCCCOc1ccc(S(=O)(=O)C2CCN(C(=O)O)C(C(I)c3ccccc3)C2)cc1.NO
InChIInChI=1S/C23H28INO5S.H3NO/c1-2-3-15-30-18-9-11-19(12-10-18)31(28,29)20-13-14-25(23(26)27)21(16-20)22(24)17-7-5-4-6-8-17;1-2/h4-12,20-22H,2-3,13-16H2,1H3,(H,26,27);2H,1H2
InChIKeyOYSKANINQFWRCR-UHFFFAOYSA-N
MW590.48 g/mol
LogP4.66
Rot. Bonds8

About 4-(4-butoxyphenyl)sulfonyl-2-[iodo(phenyl)methyl]piperidine-1-carboxylic acid;hydroxylamine

4-(4-butoxyphenyl)sulfonyl-2-[iodo(phenyl)methyl]piperidine-1-carboxylic acid;hydroxylamine (PubChem CID 70132928) has the molecular formula C23H31IN2O6S and a molecular weight of 590.48 g/mol. Its IUPAC name is 4-(4-butoxyphenyl)sulfonyl-2-[iodo(phenyl)methyl]piperidine-1-carboxylic acid;hydroxylamine.

Molecular Properties

Compound Name4-(4-butoxyphenyl)sulfonyl-2-[iodo(phenyl)methyl]piperidine-1-carboxylic acid;hydroxylamine
PubChem CID70132928
Molecular FormulaC23H31IN2O6S
Molecular Weight590.48 g/mol
Exact Mass590.09
IUPAC Name4-(4-butoxyphenyl)sulfonyl-2-[iodo(phenyl)methyl]piperidine-1-carboxylic acid;hydroxylamine
SMILESCCCCOc1ccc(S(=O)(=O)C2CCN(C(=O)O)C(C(I)c3ccccc3)C2)cc1.NO
InChIInChI=1S/C23H28INO5S.H3NO/c1-2-3-15-30-18-9-11-19(12-10-18)31(28,29)20-13-14-25(23(26)27)21(16-20)22(24)17-7-5-4-6-8-17;1-2/h4-12,20-22H,2-3,13-16H2,1H3,(H,26,27);2H,1H2
InChIKeyOYSKANINQFWRCR-UHFFFAOYSA-N
XLogP4.66
TPSA130.16 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500590.48
LogP ≤ 54.66
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

4-(4-butoxyphenyl)sulfonyl-1-(3-phenoxypropyl)piperidine-2-carboxylic acid
CID 54511086
ethyl 4-(4-butoxyphenyl)sulfonyl-1-(2-phenoxyethyl)piperidine-2-carboxylate
CID 70114463
1-butoxy-4-cyclopropylsulfonylbenzene
CID 170120338
ethyl 4-(4-butoxyphenyl)sulfonyl-1-[(3-phenoxyphenyl)methyl]piperidine-2-carboxylate
CID 70114638
1-benzhydryl-4-(4-butoxyphenyl)sulfonylpiperazine
CID 46100935
ethyl 2-[(4-butoxyphenyl)sulfonylamino]-2-phenylacetate
CID 3688454
1-[3-(benzenesulfonyl)pyrrolidin-1-yl]-2-(4-ethoxyphenyl)ethanone
CID 90584859
7-(4-pentoxyphenyl)sulfonyl-7-azabicyclo[2.2.1]heptane-2-carboxylic acid
CID 122072282
1-(4-pentoxyphenyl)sulfonylpiperidin-4-amine
CID 119959192
1,5-bis(4-pentoxyphenyl)-3-phenylpentane-1,5-dione
CID 3785979
[2-(benzenesulfonylmethyl)pyrrolidin-1-yl]-(4-butoxyphenyl)methanone
CID 90585646
[1-(4-butoxyphenyl)sulfonylpiperidin-4-yl]-diphenylmethanol
CID 3805662

Frequently Asked Questions

What is the IUPAC name of 4-(4-butoxyphenyl)sulfonyl-2-[iodo(phenyl)methyl]piperidine-1-carboxylic acid;hydroxylamine?
The IUPAC name of 4-(4-butoxyphenyl)sulfonyl-2-[iodo(phenyl)methyl]piperidine-1-carboxylic acid;hydroxylamine (CID 70132928) is 4-(4-butoxyphenyl)sulfonyl-2-[iodo(phenyl)methyl]piperidine-1-carboxylic acid;hydroxylamine.
What is the SMILES notation for 4-(4-butoxyphenyl)sulfonyl-2-[iodo(phenyl)methyl]piperidine-1-carboxylic acid;hydroxylamine?
The canonical SMILES for 4-(4-butoxyphenyl)sulfonyl-2-[iodo(phenyl)methyl]piperidine-1-carboxylic acid;hydroxylamine is CCCCOc1ccc(S(=O)(=O)C2CCN(C(=O)O)C(C(I)c3ccccc3)C2)cc1.NO.
What is the InChIKey of 4-(4-butoxyphenyl)sulfonyl-2-[iodo(phenyl)methyl]piperidine-1-carboxylic acid;hydroxylamine?
The InChIKey is OYSKANINQFWRCR-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H28INO5S.H3NO/c1-2-3-15-30-18-9-11-19(12-10-18)31(28,29)20-13-14-25(23(26)27)21(16-20)22(24)17-7-5-4-6-8-17;1-2/h4-12,20-22H,2-3,13-16H2,1H3,(H,26,27);2H,1H2.
What are the key properties of 4-(4-butoxyphenyl)sulfonyl-2-[iodo(phenyl)methyl]piperidine-1-carboxylic acid;hydroxylamine?
4-(4-butoxyphenyl)sulfonyl-2-[iodo(phenyl)methyl]piperidine-1-carboxylic acid;hydroxylamine has a molecular weight of 590.48 g/mol, XLogP of 4.66, 8 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(4-butoxyphenyl)sulfonyl-2-[iodo(phenyl)methyl]piperidine-1-carboxylic acid;hydroxylamine is sourced from PubChem (CID 70132928), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).