2-[(4-butoxyphenyl)sulfonylamino]-2-[1-(2-methoxyethoxycarbonyl)piperidin-4-yl]acetic acid

C21H32N2O8S — CID 11733417

IUPAC2-[(4-butoxyphenyl)sulfonylamino]-2-[1-(2-methoxyethoxycarbonyl)piperidin-4-yl]acetic acid
SMILESCCCCOc1ccc(S(=O)(=O)NC(C(=O)O)C2CCN(C(=O)OCCOC)CC2)cc1
InChIInChI=1S/C21H32N2O8S/c1-3-4-13-30-17-5-7-18(8-6-17)32(27,28)22-19(20(24)25)16-9-11-23(12-10-16)21(26)31-15-14-29-2/h5-8,16,19,22H,3-4,9-15H2,1-2H3,(H,24,25)
InChIKeyIRVGVLJCCVMVAY-UHFFFAOYSA-N
MW472.56 g/mol
LogP2.09
Rot. Bonds12

About 2-[(4-butoxyphenyl)sulfonylamino]-2-[1-(2-methoxyethoxycarbonyl)piperidin-4-yl]acetic acid

2-[(4-butoxyphenyl)sulfonylamino]-2-[1-(2-methoxyethoxycarbonyl)piperidin-4-yl]acetic acid (PubChem CID 11733417) has the molecular formula C21H32N2O8S and a molecular weight of 472.56 g/mol. Its IUPAC name is 2-[(4-butoxyphenyl)sulfonylamino]-2-[1-(2-methoxyethoxycarbonyl)piperidin-4-yl]acetic acid.

Molecular Properties

Compound Name2-[(4-butoxyphenyl)sulfonylamino]-2-[1-(2-methoxyethoxycarbonyl)piperidin-4-yl]acetic acid
PubChem CID11733417
Molecular FormulaC21H32N2O8S
Molecular Weight472.56 g/mol
Exact Mass472.19
IUPAC Name2-[(4-butoxyphenyl)sulfonylamino]-2-[1-(2-methoxyethoxycarbonyl)piperidin-4-yl]acetic acid
SMILESCCCCOc1ccc(S(=O)(=O)NC(C(=O)O)C2CCN(C(=O)OCCOC)CC2)cc1
InChIInChI=1S/C21H32N2O8S/c1-3-4-13-30-17-5-7-18(8-6-17)32(27,28)22-19(20(24)25)16-9-11-23(12-10-16)21(26)31-15-14-29-2/h5-8,16,19,22H,3-4,9-15H2,1-2H3,(H,24,25)
InChIKeyIRVGVLJCCVMVAY-UHFFFAOYSA-N
XLogP2.09
TPSA131.47 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds12
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500472.56
LogP ≤ 52.09
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 2-[(4-butoxyphenyl)sulfonylamino]-2-[1-(2-methoxyethoxycarbonyl)piperidin-4-yl]acetic acid?
The IUPAC name of 2-[(4-butoxyphenyl)sulfonylamino]-2-[1-(2-methoxyethoxycarbonyl)piperidin-4-yl]acetic acid (CID 11733417) is 2-[(4-butoxyphenyl)sulfonylamino]-2-[1-(2-methoxyethoxycarbonyl)piperidin-4-yl]acetic acid.
What is the SMILES notation for 2-[(4-butoxyphenyl)sulfonylamino]-2-[1-(2-methoxyethoxycarbonyl)piperidin-4-yl]acetic acid?
The canonical SMILES for 2-[(4-butoxyphenyl)sulfonylamino]-2-[1-(2-methoxyethoxycarbonyl)piperidin-4-yl]acetic acid is CCCCOc1ccc(S(=O)(=O)NC(C(=O)O)C2CCN(C(=O)OCCOC)CC2)cc1.
What is the InChIKey of 2-[(4-butoxyphenyl)sulfonylamino]-2-[1-(2-methoxyethoxycarbonyl)piperidin-4-yl]acetic acid?
The InChIKey is IRVGVLJCCVMVAY-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H32N2O8S/c1-3-4-13-30-17-5-7-18(8-6-17)32(27,28)22-19(20(24)25)16-9-11-23(12-10-16)21(26)31-15-14-29-2/h5-8,16,19,22H,3-4,9-15H2,1-2H3,(H,24,25).
What are the key properties of 2-[(4-butoxyphenyl)sulfonylamino]-2-[1-(2-methoxyethoxycarbonyl)piperidin-4-yl]acetic acid?
2-[(4-butoxyphenyl)sulfonylamino]-2-[1-(2-methoxyethoxycarbonyl)piperidin-4-yl]acetic acid has a molecular weight of 472.56 g/mol, XLogP of 2.09, 12 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(4-butoxyphenyl)sulfonylamino]-2-[1-(2-methoxyethoxycarbonyl)piperidin-4-yl]acetic acid is sourced from PubChem (CID 11733417), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).