3-[4-[6-[benzyl-[2-oxo-1-(3-oxo-5-phenylmethoxy-4H-1,4-benzoxazin-8-yl)ethyl]amino]hexoxy]butyl]benzenesulfonamide

C40H47N3O7S — CID 87782885

IUPAC3-[4-[6-[benzyl-[2-oxo-1-(3-oxo-5-phenylmethoxy-4H-1,4-benzoxazin-8-yl)ethyl]amino]hexoxy]butyl]benzenesulfonamide
SMILESNS(=O)(=O)c1cccc(CCCCOCCCCCCN(Cc2ccccc2)C(C=O)c2ccc(OCc3ccccc3)c3c2OCC(=O)N3)c1
InChIInChI=1S/C40H47N3O7S/c41-51(46,47)34-20-13-19-31(26-34)14-9-12-25-48-24-11-2-1-10-23-43(27-32-15-5-3-6-16-32)36(28-44)35-21-22-37(39-40(35)50-30-38(45)42-39)49-29-33-17-7-4-8-18-33/h3-8,13,15-22,26,28,36H,1-2,9-12,14,23-25,27,29-30H2,(H,42,45)(H2,41,46,47)
InChIKeySLORZKYGDKVWHW-UHFFFAOYSA-N
MW713.90 g/mol
LogP6.59
Rot. Bonds21

About 3-[4-[6-[benzyl-[2-oxo-1-(3-oxo-5-phenylmethoxy-4H-1,4-benzoxazin-8-yl)ethyl]amino]hexoxy]butyl]benzenesulfonamide

3-[4-[6-[benzyl-[2-oxo-1-(3-oxo-5-phenylmethoxy-4H-1,4-benzoxazin-8-yl)ethyl]amino]hexoxy]butyl]benzenesulfonamide (PubChem CID 87782885) has the molecular formula C40H47N3O7S and a molecular weight of 713.90 g/mol. Its IUPAC name is 3-[4-[6-[benzyl-[2-oxo-1-(3-oxo-5-phenylmethoxy-4H-1,4-benzoxazin-8-yl)ethyl]amino]hexoxy]butyl]benzenesulfonamide.

Molecular Properties

Compound Name3-[4-[6-[benzyl-[2-oxo-1-(3-oxo-5-phenylmethoxy-4H-1,4-benzoxazin-8-yl)ethyl]amino]hexoxy]butyl]benzenesulfonamide
PubChem CID87782885
Molecular FormulaC40H47N3O7S
Molecular Weight713.90 g/mol
Exact Mass713.31
IUPAC Name3-[4-[6-[benzyl-[2-oxo-1-(3-oxo-5-phenylmethoxy-4H-1,4-benzoxazin-8-yl)ethyl]amino]hexoxy]butyl]benzenesulfonamide
SMILESNS(=O)(=O)c1cccc(CCCCOCCCCCCN(Cc2ccccc2)C(C=O)c2ccc(OCc3ccccc3)c3c2OCC(=O)N3)c1
InChIInChI=1S/C40H47N3O7S/c41-51(46,47)34-20-13-19-31(26-34)14-9-12-25-48-24-11-2-1-10-23-43(27-32-15-5-3-6-16-32)36(28-44)35-21-22-37(39-40(35)50-30-38(45)42-39)49-29-33-17-7-4-8-18-33/h3-8,13,15-22,26,28,36H,1-2,9-12,14,23-25,27,29-30H2,(H,42,45)(H2,41,46,47)
InChIKeySLORZKYGDKVWHW-UHFFFAOYSA-N
XLogP6.59
TPSA137.26 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds21
Heavy Atoms51
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500713.90
LogP ≤ 56.59
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 3-[4-[6-[benzyl-[2-oxo-1-(3-oxo-5-phenylmethoxy-4H-1,4-benzoxazin-8-yl)ethyl]amino]hexoxy]butyl]benzenesulfonamide?
The IUPAC name of 3-[4-[6-[benzyl-[2-oxo-1-(3-oxo-5-phenylmethoxy-4H-1,4-benzoxazin-8-yl)ethyl]amino]hexoxy]butyl]benzenesulfonamide (CID 87782885) is 3-[4-[6-[benzyl-[2-oxo-1-(3-oxo-5-phenylmethoxy-4H-1,4-benzoxazin-8-yl)ethyl]amino]hexoxy]butyl]benzenesulfonamide.
What is the SMILES notation for 3-[4-[6-[benzyl-[2-oxo-1-(3-oxo-5-phenylmethoxy-4H-1,4-benzoxazin-8-yl)ethyl]amino]hexoxy]butyl]benzenesulfonamide?
The canonical SMILES for 3-[4-[6-[benzyl-[2-oxo-1-(3-oxo-5-phenylmethoxy-4H-1,4-benzoxazin-8-yl)ethyl]amino]hexoxy]butyl]benzenesulfonamide is NS(=O)(=O)c1cccc(CCCCOCCCCCCN(Cc2ccccc2)C(C=O)c2ccc(OCc3ccccc3)c3c2OCC(=O)N3)c1.
What is the InChIKey of 3-[4-[6-[benzyl-[2-oxo-1-(3-oxo-5-phenylmethoxy-4H-1,4-benzoxazin-8-yl)ethyl]amino]hexoxy]butyl]benzenesulfonamide?
The InChIKey is SLORZKYGDKVWHW-UHFFFAOYSA-N. The full InChI is InChI=1S/C40H47N3O7S/c41-51(46,47)34-20-13-19-31(26-34)14-9-12-25-48-24-11-2-1-10-23-43(27-32-15-5-3-6-16-32)36(28-44)35-21-22-37(39-40(35)50-30-38(45)42-39)49-29-33-17-7-4-8-18-33/h3-8,13,15-22,26,28,36H,1-2,9-12,14,23-25,27,29-30H2,(H,42,45)(H2,41,46,47).
What are the key properties of 3-[4-[6-[benzyl-[2-oxo-1-(3-oxo-5-phenylmethoxy-4H-1,4-benzoxazin-8-yl)ethyl]amino]hexoxy]butyl]benzenesulfonamide?
3-[4-[6-[benzyl-[2-oxo-1-(3-oxo-5-phenylmethoxy-4H-1,4-benzoxazin-8-yl)ethyl]amino]hexoxy]butyl]benzenesulfonamide has a molecular weight of 713.90 g/mol, XLogP of 6.59, 21 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[4-[6-[benzyl-[2-oxo-1-(3-oxo-5-phenylmethoxy-4H-1,4-benzoxazin-8-yl)ethyl]amino]hexoxy]butyl]benzenesulfonamide is sourced from PubChem (CID 87782885), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).