N,N-bis[2-[2-[4-(4-oxochromen-2-yl)phenoxy]ethoxy]ethyl]methanesulfonamide

C39H37NO10S — CID 54578900

IUPACN,N-bis[2-[2-[4-(4-oxochromen-2-yl)phenoxy]ethoxy]ethyl]methanesulfonamide
SMILESCS(=O)(=O)N(CCOCCOc1ccc(-c2cc(=O)c3ccccc3o2)cc1)CCOCCOc1ccc(-c2cc(=O)c3ccccc3o2)cc1
InChIInChI=1S/C39H37NO10S/c1-51(43,44)40(18-20-45-22-24-47-30-14-10-28(11-15-30)38-26-34(41)32-6-2-4-8-36(32)49-38)19-21-46-23-25-48-31-16-12-29(13-17-31)39-27-35(42)33-7-3-5-9-37(33)50-39/h2-17,26-27H,18-25H2,1H3
InChIKeyGOTJTRILGOYJAZ-UHFFFAOYSA-N
MW711.79 g/mol
LogP5.99
Rot. Bonds17

About N,N-bis[2-[2-[4-(4-oxochromen-2-yl)phenoxy]ethoxy]ethyl]methanesulfonamide

N,N-bis[2-[2-[4-(4-oxochromen-2-yl)phenoxy]ethoxy]ethyl]methanesulfonamide (PubChem CID 54578900) has the molecular formula C39H37NO10S and a molecular weight of 711.79 g/mol. Its IUPAC name is N,N-bis[2-[2-[4-(4-oxochromen-2-yl)phenoxy]ethoxy]ethyl]methanesulfonamide.

Molecular Properties

Compound NameN,N-bis[2-[2-[4-(4-oxochromen-2-yl)phenoxy]ethoxy]ethyl]methanesulfonamide
PubChem CID54578900
Molecular FormulaC39H37NO10S
Molecular Weight711.79 g/mol
Exact Mass711.21
IUPAC NameN,N-bis[2-[2-[4-(4-oxochromen-2-yl)phenoxy]ethoxy]ethyl]methanesulfonamide
SMILESCS(=O)(=O)N(CCOCCOc1ccc(-c2cc(=O)c3ccccc3o2)cc1)CCOCCOc1ccc(-c2cc(=O)c3ccccc3o2)cc1
InChIInChI=1S/C39H37NO10S/c1-51(43,44)40(18-20-45-22-24-47-30-14-10-28(11-15-30)38-26-34(41)32-6-2-4-8-36(32)49-38)19-21-46-23-25-48-31-16-12-29(13-17-31)39-27-35(42)33-7-3-5-9-37(33)50-39/h2-17,26-27H,18-25H2,1H3
InChIKeyGOTJTRILGOYJAZ-UHFFFAOYSA-N
XLogP5.99
TPSA134.72 Ų
H-Bond Donors
H-Bond Acceptors10
Rotatable Bonds17
Heavy Atoms51
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500711.79
LogP ≤ 55.99
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 1010

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 N,N-bis[2-[2-[4-(4-oxochromen-2-yl)phenoxy]ethoxy]ethyl]methanesulfonamide?
The IUPAC name of N,N-bis[2-[2-[4-(4-oxochromen-2-yl)phenoxy]ethoxy]ethyl]methanesulfonamide (CID 54578900) is N,N-bis[2-[2-[4-(4-oxochromen-2-yl)phenoxy]ethoxy]ethyl]methanesulfonamide.
What is the SMILES notation for N,N-bis[2-[2-[4-(4-oxochromen-2-yl)phenoxy]ethoxy]ethyl]methanesulfonamide?
The canonical SMILES for N,N-bis[2-[2-[4-(4-oxochromen-2-yl)phenoxy]ethoxy]ethyl]methanesulfonamide is CS(=O)(=O)N(CCOCCOc1ccc(-c2cc(=O)c3ccccc3o2)cc1)CCOCCOc1ccc(-c2cc(=O)c3ccccc3o2)cc1.
What is the InChIKey of N,N-bis[2-[2-[4-(4-oxochromen-2-yl)phenoxy]ethoxy]ethyl]methanesulfonamide?
The InChIKey is GOTJTRILGOYJAZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C39H37NO10S/c1-51(43,44)40(18-20-45-22-24-47-30-14-10-28(11-15-30)38-26-34(41)32-6-2-4-8-36(32)49-38)19-21-46-23-25-48-31-16-12-29(13-17-31)39-27-35(42)33-7-3-5-9-37(33)50-39/h2-17,26-27H,18-25H2,1H3.
What are the key properties of N,N-bis[2-[2-[4-(4-oxochromen-2-yl)phenoxy]ethoxy]ethyl]methanesulfonamide?
N,N-bis[2-[2-[4-(4-oxochromen-2-yl)phenoxy]ethoxy]ethyl]methanesulfonamide has a molecular weight of 711.79 g/mol, XLogP of 5.99, 17 rotatable bonds, 0 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for N,N-bis[2-[2-[4-(4-oxochromen-2-yl)phenoxy]ethoxy]ethyl]methanesulfonamide is sourced from PubChem (CID 54578900), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).