4-(4-but-2-ynoxyphenyl)sulfonyl-1-carbamoyl-3-[(4-methoxyphenyl)methyl]piperidine-4-carboxylic acid

C25H28N2O7S — CID 70140646

IUPAC4-(4-but-2-ynoxyphenyl)sulfonyl-1-carbamoyl-3-[(4-methoxyphenyl)methyl]piperidine-4-carboxylic acid
SMILESCC#CCOc1ccc(S(=O)(=O)C2(C(=O)O)CCN(C(N)=O)CC2Cc2ccc(OC)cc2)cc1
InChIInChI=1S/C25H28N2O7S/c1-3-4-15-34-21-9-11-22(12-10-21)35(31,32)25(23(28)29)13-14-27(24(26)30)17-19(25)16-18-5-7-20(33-2)8-6-18/h5-12,19H,13-17H2,1-2H3,(H2,26,30)(H,28,29)
InChIKeyGMRISKCSIUCNHN-UHFFFAOYSA-N
MW500.57 g/mol
LogP2.34
Rot. Bonds8

About 4-(4-but-2-ynoxyphenyl)sulfonyl-1-carbamoyl-3-[(4-methoxyphenyl)methyl]piperidine-4-carboxylic acid

4-(4-but-2-ynoxyphenyl)sulfonyl-1-carbamoyl-3-[(4-methoxyphenyl)methyl]piperidine-4-carboxylic acid (PubChem CID 70140646) has the molecular formula C25H28N2O7S and a molecular weight of 500.57 g/mol. Its IUPAC name is 4-(4-but-2-ynoxyphenyl)sulfonyl-1-carbamoyl-3-[(4-methoxyphenyl)methyl]piperidine-4-carboxylic acid.

Molecular Properties

Compound Name4-(4-but-2-ynoxyphenyl)sulfonyl-1-carbamoyl-3-[(4-methoxyphenyl)methyl]piperidine-4-carboxylic acid
PubChem CID70140646
Molecular FormulaC25H28N2O7S
Molecular Weight500.57 g/mol
Exact Mass500.16
IUPAC Name4-(4-but-2-ynoxyphenyl)sulfonyl-1-carbamoyl-3-[(4-methoxyphenyl)methyl]piperidine-4-carboxylic acid
SMILESCC#CCOc1ccc(S(=O)(=O)C2(C(=O)O)CCN(C(N)=O)CC2Cc2ccc(OC)cc2)cc1
InChIInChI=1S/C25H28N2O7S/c1-3-4-15-34-21-9-11-22(12-10-21)35(31,32)25(23(28)29)13-14-27(24(26)30)17-19(25)16-18-5-7-20(33-2)8-6-18/h5-12,19H,13-17H2,1-2H3,(H2,26,30)(H,28,29)
InChIKeyGMRISKCSIUCNHN-UHFFFAOYSA-N
XLogP2.34
TPSA136.23 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms35
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500500.57
LogP ≤ 52.34
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 4-(4-but-2-ynoxyphenyl)sulfonyl-1-carbamoyl-3-[(4-methoxyphenyl)methyl]piperidine-4-carboxylic acid?
The IUPAC name of 4-(4-but-2-ynoxyphenyl)sulfonyl-1-carbamoyl-3-[(4-methoxyphenyl)methyl]piperidine-4-carboxylic acid (CID 70140646) is 4-(4-but-2-ynoxyphenyl)sulfonyl-1-carbamoyl-3-[(4-methoxyphenyl)methyl]piperidine-4-carboxylic acid.
What is the SMILES notation for 4-(4-but-2-ynoxyphenyl)sulfonyl-1-carbamoyl-3-[(4-methoxyphenyl)methyl]piperidine-4-carboxylic acid?
The canonical SMILES for 4-(4-but-2-ynoxyphenyl)sulfonyl-1-carbamoyl-3-[(4-methoxyphenyl)methyl]piperidine-4-carboxylic acid is CC#CCOc1ccc(S(=O)(=O)C2(C(=O)O)CCN(C(N)=O)CC2Cc2ccc(OC)cc2)cc1.
What is the InChIKey of 4-(4-but-2-ynoxyphenyl)sulfonyl-1-carbamoyl-3-[(4-methoxyphenyl)methyl]piperidine-4-carboxylic acid?
The InChIKey is GMRISKCSIUCNHN-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H28N2O7S/c1-3-4-15-34-21-9-11-22(12-10-21)35(31,32)25(23(28)29)13-14-27(24(26)30)17-19(25)16-18-5-7-20(33-2)8-6-18/h5-12,19H,13-17H2,1-2H3,(H2,26,30)(H,28,29).
What are the key properties of 4-(4-but-2-ynoxyphenyl)sulfonyl-1-carbamoyl-3-[(4-methoxyphenyl)methyl]piperidine-4-carboxylic acid?
4-(4-but-2-ynoxyphenyl)sulfonyl-1-carbamoyl-3-[(4-methoxyphenyl)methyl]piperidine-4-carboxylic acid has a molecular weight of 500.57 g/mol, XLogP of 2.34, 8 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(4-but-2-ynoxyphenyl)sulfonyl-1-carbamoyl-3-[(4-methoxyphenyl)methyl]piperidine-4-carboxylic acid is sourced from PubChem (CID 70140646), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).