[4-(5-butylthiophen-2-yl)piperidin-1-yl]sulfonyl 2-tert-butyloxane-4-carboxylate

C23H37NO5S2 — CID 91275760

IUPAC[4-(5-butylthiophen-2-yl)piperidin-1-yl]sulfonyl 2-tert-butyloxane-4-carboxylate
SMILESCCCCc1ccc(C2CCN(S(=O)(=O)OC(=O)C3CCOC(C(C)(C)C)C3)CC2)s1
InChIInChI=1S/C23H37NO5S2/c1-5-6-7-19-8-9-20(30-19)17-10-13-24(14-11-17)31(26,27)29-22(25)18-12-15-28-21(16-18)23(2,3)4/h8-9,17-18,21H,5-7,10-16H2,1-4H3
InChIKeyCXDWEWOFEFNFOD-UHFFFAOYSA-N
MW471.69 g/mol
LogP4.90
Rot. Bonds7

About [4-(5-butylthiophen-2-yl)piperidin-1-yl]sulfonyl 2-tert-butyloxane-4-carboxylate

[4-(5-butylthiophen-2-yl)piperidin-1-yl]sulfonyl 2-tert-butyloxane-4-carboxylate (PubChem CID 91275760) has the molecular formula C23H37NO5S2 and a molecular weight of 471.69 g/mol. Its IUPAC name is [4-(5-butylthiophen-2-yl)piperidin-1-yl]sulfonyl 2-tert-butyloxane-4-carboxylate.

Molecular Properties

Compound Name[4-(5-butylthiophen-2-yl)piperidin-1-yl]sulfonyl 2-tert-butyloxane-4-carboxylate
PubChem CID91275760
Molecular FormulaC23H37NO5S2
Molecular Weight471.69 g/mol
Exact Mass471.21
IUPAC Name[4-(5-butylthiophen-2-yl)piperidin-1-yl]sulfonyl 2-tert-butyloxane-4-carboxylate
SMILESCCCCc1ccc(C2CCN(S(=O)(=O)OC(=O)C3CCOC(C(C)(C)C)C3)CC2)s1
InChIInChI=1S/C23H37NO5S2/c1-5-6-7-19-8-9-20(30-19)17-10-13-24(14-11-17)31(26,27)29-22(25)18-12-15-28-21(16-18)23(2,3)4/h8-9,17-18,21H,5-7,10-16H2,1-4H3
InChIKeyCXDWEWOFEFNFOD-UHFFFAOYSA-N
XLogP4.90
TPSA72.91 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500471.69
LogP ≤ 54.90
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of [4-(5-butylthiophen-2-yl)piperidin-1-yl]sulfonyl 2-tert-butyloxane-4-carboxylate?
The IUPAC name of [4-(5-butylthiophen-2-yl)piperidin-1-yl]sulfonyl 2-tert-butyloxane-4-carboxylate (CID 91275760) is [4-(5-butylthiophen-2-yl)piperidin-1-yl]sulfonyl 2-tert-butyloxane-4-carboxylate.
What is the SMILES notation for [4-(5-butylthiophen-2-yl)piperidin-1-yl]sulfonyl 2-tert-butyloxane-4-carboxylate?
The canonical SMILES for [4-(5-butylthiophen-2-yl)piperidin-1-yl]sulfonyl 2-tert-butyloxane-4-carboxylate is CCCCc1ccc(C2CCN(S(=O)(=O)OC(=O)C3CCOC(C(C)(C)C)C3)CC2)s1.
What is the InChIKey of [4-(5-butylthiophen-2-yl)piperidin-1-yl]sulfonyl 2-tert-butyloxane-4-carboxylate?
The InChIKey is CXDWEWOFEFNFOD-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H37NO5S2/c1-5-6-7-19-8-9-20(30-19)17-10-13-24(14-11-17)31(26,27)29-22(25)18-12-15-28-21(16-18)23(2,3)4/h8-9,17-18,21H,5-7,10-16H2,1-4H3.
What are the key properties of [4-(5-butylthiophen-2-yl)piperidin-1-yl]sulfonyl 2-tert-butyloxane-4-carboxylate?
[4-(5-butylthiophen-2-yl)piperidin-1-yl]sulfonyl 2-tert-butyloxane-4-carboxylate has a molecular weight of 471.69 g/mol, XLogP of 4.90, 7 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [4-(5-butylthiophen-2-yl)piperidin-1-yl]sulfonyl 2-tert-butyloxane-4-carboxylate is sourced from PubChem (CID 91275760), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).