butyl 2-[4-[[furan-2-carbonyl-[[(2S)-oxolan-2-yl]methyl]amino]methyl]phenoxy]sulfonylbenzoate

C28H31NO8S — CID 98417909

IUPACbutyl 2-[4-[[furan-2-carbonyl-[[(2S)-oxolan-2-yl]methyl]amino]methyl]phenoxy]sulfonylbenzoate
SMILESCCCCOC(=O)c1ccccc1S(=O)(=O)Oc1ccc(CN(C[C@@H]2CCCO2)C(=O)c2ccco2)cc1
InChIInChI=1S/C28H31NO8S/c1-2-3-16-36-28(31)24-9-4-5-11-26(24)38(32,33)37-22-14-12-21(13-15-22)19-29(20-23-8-6-17-34-23)27(30)25-10-7-18-35-25/h4-5,7,9-15,18,23H,2-3,6,8,16-17,19-20H2,1H3/t23-/m0/s1
InChIKeyMERLOUHORISHRM-QHCPKHFHSA-N
MW541.62 g/mol
LogP4.83
Rot. Bonds12

About butyl 2-[4-[[furan-2-carbonyl-[[(2S)-oxolan-2-yl]methyl]amino]methyl]phenoxy]sulfonylbenzoate

butyl 2-[4-[[furan-2-carbonyl-[[(2S)-oxolan-2-yl]methyl]amino]methyl]phenoxy]sulfonylbenzoate (PubChem CID 98417909) has the molecular formula C28H31NO8S and a molecular weight of 541.62 g/mol. Its IUPAC name is butyl 2-[4-[[furan-2-carbonyl-[[(2S)-oxolan-2-yl]methyl]amino]methyl]phenoxy]sulfonylbenzoate.

Molecular Properties

Compound Namebutyl 2-[4-[[furan-2-carbonyl-[[(2S)-oxolan-2-yl]methyl]amino]methyl]phenoxy]sulfonylbenzoate
PubChem CID98417909
Molecular FormulaC28H31NO8S
Molecular Weight541.62 g/mol
Exact Mass541.18
IUPAC Namebutyl 2-[4-[[furan-2-carbonyl-[[(2S)-oxolan-2-yl]methyl]amino]methyl]phenoxy]sulfonylbenzoate
SMILESCCCCOC(=O)c1ccccc1S(=O)(=O)Oc1ccc(CN(C[C@@H]2CCCO2)C(=O)c2ccco2)cc1
InChIInChI=1S/C28H31NO8S/c1-2-3-16-36-28(31)24-9-4-5-11-26(24)38(32,33)37-22-14-12-21(13-15-22)19-29(20-23-8-6-17-34-23)27(30)25-10-7-18-35-25/h4-5,7,9-15,18,23H,2-3,6,8,16-17,19-20H2,1H3/t23-/m0/s1
InChIKeyMERLOUHORISHRM-QHCPKHFHSA-N
XLogP4.83
TPSA112.35 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds12
Heavy Atoms38
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500541.62
LogP ≤ 54.83
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'Sulfonic_acid_1', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of butyl 2-[4-[[furan-2-carbonyl-[[(2S)-oxolan-2-yl]methyl]amino]methyl]phenoxy]sulfonylbenzoate?
The IUPAC name of butyl 2-[4-[[furan-2-carbonyl-[[(2S)-oxolan-2-yl]methyl]amino]methyl]phenoxy]sulfonylbenzoate (CID 98417909) is butyl 2-[4-[[furan-2-carbonyl-[[(2S)-oxolan-2-yl]methyl]amino]methyl]phenoxy]sulfonylbenzoate.
What is the SMILES notation for butyl 2-[4-[[furan-2-carbonyl-[[(2S)-oxolan-2-yl]methyl]amino]methyl]phenoxy]sulfonylbenzoate?
The canonical SMILES for butyl 2-[4-[[furan-2-carbonyl-[[(2S)-oxolan-2-yl]methyl]amino]methyl]phenoxy]sulfonylbenzoate is CCCCOC(=O)c1ccccc1S(=O)(=O)Oc1ccc(CN(C[C@@H]2CCCO2)C(=O)c2ccco2)cc1.
What is the InChIKey of butyl 2-[4-[[furan-2-carbonyl-[[(2S)-oxolan-2-yl]methyl]amino]methyl]phenoxy]sulfonylbenzoate?
The InChIKey is MERLOUHORISHRM-QHCPKHFHSA-N. The full InChI is InChI=1S/C28H31NO8S/c1-2-3-16-36-28(31)24-9-4-5-11-26(24)38(32,33)37-22-14-12-21(13-15-22)19-29(20-23-8-6-17-34-23)27(30)25-10-7-18-35-25/h4-5,7,9-15,18,23H,2-3,6,8,16-17,19-20H2,1H3/t23-/m0/s1.
What are the key properties of butyl 2-[4-[[furan-2-carbonyl-[[(2S)-oxolan-2-yl]methyl]amino]methyl]phenoxy]sulfonylbenzoate?
butyl 2-[4-[[furan-2-carbonyl-[[(2S)-oxolan-2-yl]methyl]amino]methyl]phenoxy]sulfonylbenzoate has a molecular weight of 541.62 g/mol, XLogP of 4.83, 12 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for butyl 2-[4-[[furan-2-carbonyl-[[(2S)-oxolan-2-yl]methyl]amino]methyl]phenoxy]sulfonylbenzoate is sourced from PubChem (CID 98417909), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).