(2-acetyl-5-methoxyphenyl) 1-(4-propan-2-ylphenyl)sulfonylpiperidine-4-carboxylate

C24H29NO6S — CID 4875693

IUPAC(2-acetyl-5-methoxyphenyl) 1-(4-propan-2-ylphenyl)sulfonylpiperidine-4-carboxylate
SMILESCOc1ccc(C(C)=O)c(OC(=O)C2CCN(S(=O)(=O)c3ccc(C(C)C)cc3)CC2)c1
InChIInChI=1S/C24H29NO6S/c1-16(2)18-5-8-21(9-6-18)32(28,29)25-13-11-19(12-14-25)24(27)31-23-15-20(30-4)7-10-22(23)17(3)26/h5-10,15-16,19H,11-14H2,1-4H3
InChIKeyNXDJGFYYZWACLN-UHFFFAOYSA-N
MW459.56 g/mol
LogP4.03
Rot. Bonds7

About (2-acetyl-5-methoxyphenyl) 1-(4-propan-2-ylphenyl)sulfonylpiperidine-4-carboxylate

(2-acetyl-5-methoxyphenyl) 1-(4-propan-2-ylphenyl)sulfonylpiperidine-4-carboxylate (PubChem CID 4875693) has the molecular formula C24H29NO6S and a molecular weight of 459.56 g/mol. Its IUPAC name is (2-acetyl-5-methoxyphenyl) 1-(4-propan-2-ylphenyl)sulfonylpiperidine-4-carboxylate.

Molecular Properties

Compound Name(2-acetyl-5-methoxyphenyl) 1-(4-propan-2-ylphenyl)sulfonylpiperidine-4-carboxylate
PubChem CID4875693
Molecular FormulaC24H29NO6S
Molecular Weight459.56 g/mol
Exact Mass459.17
IUPAC Name(2-acetyl-5-methoxyphenyl) 1-(4-propan-2-ylphenyl)sulfonylpiperidine-4-carboxylate
SMILESCOc1ccc(C(C)=O)c(OC(=O)C2CCN(S(=O)(=O)c3ccc(C(C)C)cc3)CC2)c1
InChIInChI=1S/C24H29NO6S/c1-16(2)18-5-8-21(9-6-18)32(28,29)25-13-11-19(12-14-25)24(27)31-23-15-20(30-4)7-10-22(23)17(3)26/h5-10,15-16,19H,11-14H2,1-4H3
InChIKeyNXDJGFYYZWACLN-UHFFFAOYSA-N
XLogP4.03
TPSA89.98 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500459.56
LogP ≤ 54.03
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

(2-carbamoyl-5-methoxyphenyl) 1-(benzenesulfonyl)piperidine-4-carboxylate
CID 16549767
N-[(2,4-dimethoxyphenyl)methyl]-N-methyl-1-(4-propan-2-ylphenyl)sulfonylpiperidine-4-carboxamide
CID 26594501
methyl 1-(4-methoxyphenyl)sulfonylpiperidine-4-carboxylate
CID 737721
2-methylpropyl 1-(4-methoxyphenyl)sulfonylpiperidine-4-carboxylate
CID 24557075
[(2R)-2-(4-methoxyphenyl)pyrrolidin-1-yl]-[1-(4-propan-2-ylphenyl)sulfonylpiperidin-4-yl]methanone
CID 25499909
N-(3-chloro-4-propan-2-yloxyphenyl)-1-(4-methoxyphenyl)sulfonylpiperidine-4-carboxamide
CID 46423597
1-(3,4-dimethoxyphenyl)sulfonyl-4-(4-propan-2-ylphenyl)sulfonylpiperazine
CID 19684649
1-(4-methoxyphenyl)sulfonylpiperidine-4-carbonyl chloride
CID 42281716
(4-hydroxypiperidin-1-yl)-[1-(4-propan-2-ylphenyl)sulfonylpiperidin-4-yl]methanone
CID 134014788
(3-methoxycarbonylnaphthalen-2-yl) 1-(4-ethoxyphenyl)sulfonylpiperidine-4-carboxylate
CID 31527567
(2,4-dichlorophenyl) 1-(4-ethoxyphenyl)sulfonylpiperidine-4-carboxylate
CID 55335218
1-(4-methoxy-3-methylphenyl)sulfonyl-N-[(1S)-1-(4-methoxyphenyl)ethyl]piperidine-4-carboxamide
CID 28551314

Frequently Asked Questions

What is the IUPAC name of (2-acetyl-5-methoxyphenyl) 1-(4-propan-2-ylphenyl)sulfonylpiperidine-4-carboxylate?
The IUPAC name of (2-acetyl-5-methoxyphenyl) 1-(4-propan-2-ylphenyl)sulfonylpiperidine-4-carboxylate (CID 4875693) is (2-acetyl-5-methoxyphenyl) 1-(4-propan-2-ylphenyl)sulfonylpiperidine-4-carboxylate.
What is the SMILES notation for (2-acetyl-5-methoxyphenyl) 1-(4-propan-2-ylphenyl)sulfonylpiperidine-4-carboxylate?
The canonical SMILES for (2-acetyl-5-methoxyphenyl) 1-(4-propan-2-ylphenyl)sulfonylpiperidine-4-carboxylate is COc1ccc(C(C)=O)c(OC(=O)C2CCN(S(=O)(=O)c3ccc(C(C)C)cc3)CC2)c1.
What is the InChIKey of (2-acetyl-5-methoxyphenyl) 1-(4-propan-2-ylphenyl)sulfonylpiperidine-4-carboxylate?
The InChIKey is NXDJGFYYZWACLN-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H29NO6S/c1-16(2)18-5-8-21(9-6-18)32(28,29)25-13-11-19(12-14-25)24(27)31-23-15-20(30-4)7-10-22(23)17(3)26/h5-10,15-16,19H,11-14H2,1-4H3.
What are the key properties of (2-acetyl-5-methoxyphenyl) 1-(4-propan-2-ylphenyl)sulfonylpiperidine-4-carboxylate?
(2-acetyl-5-methoxyphenyl) 1-(4-propan-2-ylphenyl)sulfonylpiperidine-4-carboxylate has a molecular weight of 459.56 g/mol, XLogP of 4.03, 7 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (2-acetyl-5-methoxyphenyl) 1-(4-propan-2-ylphenyl)sulfonylpiperidine-4-carboxylate is sourced from PubChem (CID 4875693), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).