4-[4-(3-benzylsulfanylpropoxy)phenyl]sulfinyloxane-4-carboxamide

C22H27NO4S2 — CID 142186427

IUPAC4-[4-(3-benzylsulfanylpropoxy)phenyl]sulfinyloxane-4-carboxamide
SMILESNC(=O)C1(S(=O)c2ccc(OCCCSCc3ccccc3)cc2)CCOCC1
InChIInChI=1S/C22H27NO4S2/c23-21(24)22(11-14-26-15-12-22)29(25)20-9-7-19(8-10-20)27-13-4-16-28-17-18-5-2-1-3-6-18/h1-3,5-10H,4,11-17H2,(H2,23,24)
InChIKeyHDLGVHRMIKCSHI-UHFFFAOYSA-N
MW433.60 g/mol
LogP3.53
Rot. Bonds10

About 4-[4-(3-benzylsulfanylpropoxy)phenyl]sulfinyloxane-4-carboxamide

4-[4-(3-benzylsulfanylpropoxy)phenyl]sulfinyloxane-4-carboxamide (PubChem CID 142186427) has the molecular formula C22H27NO4S2 and a molecular weight of 433.60 g/mol. Its IUPAC name is 4-[4-(3-benzylsulfanylpropoxy)phenyl]sulfinyloxane-4-carboxamide.

Molecular Properties

Compound Name4-[4-(3-benzylsulfanylpropoxy)phenyl]sulfinyloxane-4-carboxamide
PubChem CID142186427
Molecular FormulaC22H27NO4S2
Molecular Weight433.60 g/mol
Exact Mass433.14
IUPAC Name4-[4-(3-benzylsulfanylpropoxy)phenyl]sulfinyloxane-4-carboxamide
SMILESNC(=O)C1(S(=O)c2ccc(OCCCSCc3ccccc3)cc2)CCOCC1
InChIInChI=1S/C22H27NO4S2/c23-21(24)22(11-14-26-15-12-22)29(25)20-9-7-19(8-10-20)27-13-4-16-28-17-18-5-2-1-3-6-18/h1-3,5-10H,4,11-17H2,(H2,23,24)
InChIKeyHDLGVHRMIKCSHI-UHFFFAOYSA-N
XLogP3.53
TPSA78.62 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds10
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500433.60
LogP ≤ 53.53
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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 4-[4-(3-benzylsulfanylpropoxy)phenyl]sulfinyloxane-4-carboxamide?
The IUPAC name of 4-[4-(3-benzylsulfanylpropoxy)phenyl]sulfinyloxane-4-carboxamide (CID 142186427) is 4-[4-(3-benzylsulfanylpropoxy)phenyl]sulfinyloxane-4-carboxamide.
What is the SMILES notation for 4-[4-(3-benzylsulfanylpropoxy)phenyl]sulfinyloxane-4-carboxamide?
The canonical SMILES for 4-[4-(3-benzylsulfanylpropoxy)phenyl]sulfinyloxane-4-carboxamide is NC(=O)C1(S(=O)c2ccc(OCCCSCc3ccccc3)cc2)CCOCC1.
What is the InChIKey of 4-[4-(3-benzylsulfanylpropoxy)phenyl]sulfinyloxane-4-carboxamide?
The InChIKey is HDLGVHRMIKCSHI-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H27NO4S2/c23-21(24)22(11-14-26-15-12-22)29(25)20-9-7-19(8-10-20)27-13-4-16-28-17-18-5-2-1-3-6-18/h1-3,5-10H,4,11-17H2,(H2,23,24).
What are the key properties of 4-[4-(3-benzylsulfanylpropoxy)phenyl]sulfinyloxane-4-carboxamide?
4-[4-(3-benzylsulfanylpropoxy)phenyl]sulfinyloxane-4-carboxamide has a molecular weight of 433.60 g/mol, XLogP of 3.53, 10 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[4-(3-benzylsulfanylpropoxy)phenyl]sulfinyloxane-4-carboxamide is sourced from PubChem (CID 142186427), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).