N-benzyl-1-(4-methoxyphenyl)sulfonyl-N-(2-phenylethyl)piperidin-4-amine;oxalic acid

C29H34N2O7S — CID 2912099

IUPACN-benzyl-1-(4-methoxyphenyl)sulfonyl-N-(2-phenylethyl)piperidin-4-amine;oxalic acid
SMILESCOc1ccc(S(=O)(=O)N2CCC(N(CCc3ccccc3)Cc3ccccc3)CC2)cc1.O=C(O)C(=O)O
InChIInChI=1S/C27H32N2O3S.C2H2O4/c1-32-26-12-14-27(15-13-26)33(30,31)29-20-17-25(18-21-29)28(22-24-10-6-3-7-11-24)19-16-23-8-4-2-5-9-23;3-1(4)2(5)6/h2-15,25H,16-22H2,1H3;(H,3,4)(H,5,6)
InChIKeyIOUIWIADBKQTFS-UHFFFAOYSA-N
MW554.67 g/mol
LogP3.75
Rot. Bonds9

About N-benzyl-1-(4-methoxyphenyl)sulfonyl-N-(2-phenylethyl)piperidin-4-amine;oxalic acid

N-benzyl-1-(4-methoxyphenyl)sulfonyl-N-(2-phenylethyl)piperidin-4-amine;oxalic acid (PubChem CID 2912099) has the molecular formula C29H34N2O7S and a molecular weight of 554.67 g/mol. Its IUPAC name is N-benzyl-1-(4-methoxyphenyl)sulfonyl-N-(2-phenylethyl)piperidin-4-amine;oxalic acid.

Molecular Properties

Compound NameN-benzyl-1-(4-methoxyphenyl)sulfonyl-N-(2-phenylethyl)piperidin-4-amine;oxalic acid
PubChem CID2912099
Molecular FormulaC29H34N2O7S
Molecular Weight554.67 g/mol
Exact Mass554.21
IUPAC NameN-benzyl-1-(4-methoxyphenyl)sulfonyl-N-(2-phenylethyl)piperidin-4-amine;oxalic acid
SMILESCOc1ccc(S(=O)(=O)N2CCC(N(CCc3ccccc3)Cc3ccccc3)CC2)cc1.O=C(O)C(=O)O
InChIInChI=1S/C27H32N2O3S.C2H2O4/c1-32-26-12-14-27(15-13-26)33(30,31)29-20-17-25(18-21-29)28(22-24-10-6-3-7-11-24)19-16-23-8-4-2-5-9-23;3-1(4)2(5)6/h2-15,25H,16-22H2,1H3;(H,3,4)(H,5,6)
InChIKeyIOUIWIADBKQTFS-UHFFFAOYSA-N
XLogP3.75
TPSA124.45 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds9
Heavy Atoms39
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500554.67
LogP ≤ 53.75
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'diketo_group', 'substructure': 'N/A'}

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Related Compounds

2-[ethyl-[1-(4-methoxyphenyl)sulfonylpiperidin-4-yl]amino]acetic acid;hydrochloride
CID 129008374
1-(benzenesulfonyl)-N-[(4-methoxyphenyl)methyl]-N-methylpiperidine-4-carboxamide
CID 26250294
(3R)-N-benzyl-N-ethyl-1-(4-methoxyphenyl)sulfonylpiperidine-3-carboxamide
CID 71737579
(3S)-N-benzyl-N-ethyl-1-(4-methoxyphenyl)sulfonylpiperidine-3-carboxamide
CID 71737581
1-benzyl-4-[1-(4-methoxyphenyl)sulfonylpiperidin-4-yl]piperazine
CID 1317657
methyl 1-(4-methoxyphenyl)sulfonylpiperidine-4-carboxylate
CID 737721
N-cyclopropyl-N-[(4-methoxyphenyl)methyl]-1-naphthalen-2-ylsulfonylpiperidine-4-carboxamide
CID 26378756
1-(4-methoxyphenyl)sulfonyl-4-[(2S)-4-phenylbutan-2-yl]piperazine
CID 1151852
1-(4-methoxyphenyl)sulfonyl-4-[(2R)-4-phenylbutan-2-yl]piperazine
CID 1151854
[1-(benzenesulfonyl)piperidin-4-yl]-(4-methoxyphenyl)methanone
CID 1438179
4-benzyl-1-(4-methoxyphenyl)sulfonylpiperidine-4-carboxylic acid
CID 22240811
2-[1-(4-methoxyphenyl)sulfonylpiperidin-4-yl]-N,N-dimethylethanamine
CID 75416418

Frequently Asked Questions

What is the IUPAC name of N-benzyl-1-(4-methoxyphenyl)sulfonyl-N-(2-phenylethyl)piperidin-4-amine;oxalic acid?
The IUPAC name of N-benzyl-1-(4-methoxyphenyl)sulfonyl-N-(2-phenylethyl)piperidin-4-amine;oxalic acid (CID 2912099) is N-benzyl-1-(4-methoxyphenyl)sulfonyl-N-(2-phenylethyl)piperidin-4-amine;oxalic acid.
What is the SMILES notation for N-benzyl-1-(4-methoxyphenyl)sulfonyl-N-(2-phenylethyl)piperidin-4-amine;oxalic acid?
The canonical SMILES for N-benzyl-1-(4-methoxyphenyl)sulfonyl-N-(2-phenylethyl)piperidin-4-amine;oxalic acid is COc1ccc(S(=O)(=O)N2CCC(N(CCc3ccccc3)Cc3ccccc3)CC2)cc1.O=C(O)C(=O)O.
What is the InChIKey of N-benzyl-1-(4-methoxyphenyl)sulfonyl-N-(2-phenylethyl)piperidin-4-amine;oxalic acid?
The InChIKey is IOUIWIADBKQTFS-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H32N2O3S.C2H2O4/c1-32-26-12-14-27(15-13-26)33(30,31)29-20-17-25(18-21-29)28(22-24-10-6-3-7-11-24)19-16-23-8-4-2-5-9-23;3-1(4)2(5)6/h2-15,25H,16-22H2,1H3;(H,3,4)(H,5,6).
What are the key properties of N-benzyl-1-(4-methoxyphenyl)sulfonyl-N-(2-phenylethyl)piperidin-4-amine;oxalic acid?
N-benzyl-1-(4-methoxyphenyl)sulfonyl-N-(2-phenylethyl)piperidin-4-amine;oxalic acid has a molecular weight of 554.67 g/mol, XLogP of 3.75, 9 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-benzyl-1-(4-methoxyphenyl)sulfonyl-N-(2-phenylethyl)piperidin-4-amine;oxalic acid is sourced from PubChem (CID 2912099), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).