ethane;propan-2-yl 4-[4-(3-aminopropoxy)phenyl]sulfonyloxane-4-carboxylate

C20H33NO6S — CID 142895516

IUPACethane;propan-2-yl 4-[4-(3-aminopropoxy)phenyl]sulfonyloxane-4-carboxylate
SMILESCC.CC(C)OC(=O)C1(S(=O)(=O)c2ccc(OCCCN)cc2)CCOCC1
InChIInChI=1S/C18H27NO6S.C2H6/c1-14(2)25-17(20)18(8-12-23-13-9-18)26(21,22)16-6-4-15(5-7-16)24-11-3-10-19;1-2/h4-7,14H,3,8-13,19H2,1-2H3;1-2H3
InChIKeyVBLVMPSVQNVAOA-UHFFFAOYSA-N
MW415.55 g/mol
LogP2.71
Rot. Bonds8

About ethane;propan-2-yl 4-[4-(3-aminopropoxy)phenyl]sulfonyloxane-4-carboxylate

ethane;propan-2-yl 4-[4-(3-aminopropoxy)phenyl]sulfonyloxane-4-carboxylate (PubChem CID 142895516) has the molecular formula C20H33NO6S and a molecular weight of 415.55 g/mol. Its IUPAC name is ethane;propan-2-yl 4-[4-(3-aminopropoxy)phenyl]sulfonyloxane-4-carboxylate.

Molecular Properties

Compound Nameethane;propan-2-yl 4-[4-(3-aminopropoxy)phenyl]sulfonyloxane-4-carboxylate
PubChem CID142895516
Molecular FormulaC20H33NO6S
Molecular Weight415.55 g/mol
Exact Mass415.20
IUPAC Nameethane;propan-2-yl 4-[4-(3-aminopropoxy)phenyl]sulfonyloxane-4-carboxylate
SMILESCC.CC(C)OC(=O)C1(S(=O)(=O)c2ccc(OCCCN)cc2)CCOCC1
InChIInChI=1S/C18H27NO6S.C2H6/c1-14(2)25-17(20)18(8-12-23-13-9-18)26(21,22)16-6-4-15(5-7-16)24-11-3-10-19;1-2/h4-7,14H,3,8-13,19H2,1-2H3;1-2H3
InChIKeyVBLVMPSVQNVAOA-UHFFFAOYSA-N
XLogP2.71
TPSA104.92 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds8
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500415.55
LogP ≤ 52.71
H-Bond Donors ≤ 51
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 ethane;propan-2-yl 4-[4-(3-aminopropoxy)phenyl]sulfonyloxane-4-carboxylate?
The IUPAC name of ethane;propan-2-yl 4-[4-(3-aminopropoxy)phenyl]sulfonyloxane-4-carboxylate (CID 142895516) is ethane;propan-2-yl 4-[4-(3-aminopropoxy)phenyl]sulfonyloxane-4-carboxylate.
What is the SMILES notation for ethane;propan-2-yl 4-[4-(3-aminopropoxy)phenyl]sulfonyloxane-4-carboxylate?
The canonical SMILES for ethane;propan-2-yl 4-[4-(3-aminopropoxy)phenyl]sulfonyloxane-4-carboxylate is CC.CC(C)OC(=O)C1(S(=O)(=O)c2ccc(OCCCN)cc2)CCOCC1.
What is the InChIKey of ethane;propan-2-yl 4-[4-(3-aminopropoxy)phenyl]sulfonyloxane-4-carboxylate?
The InChIKey is VBLVMPSVQNVAOA-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H27NO6S.C2H6/c1-14(2)25-17(20)18(8-12-23-13-9-18)26(21,22)16-6-4-15(5-7-16)24-11-3-10-19;1-2/h4-7,14H,3,8-13,19H2,1-2H3;1-2H3.
What are the key properties of ethane;propan-2-yl 4-[4-(3-aminopropoxy)phenyl]sulfonyloxane-4-carboxylate?
ethane;propan-2-yl 4-[4-(3-aminopropoxy)phenyl]sulfonyloxane-4-carboxylate has a molecular weight of 415.55 g/mol, XLogP of 2.71, 8 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for ethane;propan-2-yl 4-[4-(3-aminopropoxy)phenyl]sulfonyloxane-4-carboxylate is sourced from PubChem (CID 142895516), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).