N-[3-(difluoromethylsulfonyl)phenyl]-4-morpholin-4-ylsulfonylbenzamide

C18H18F2N2O6S2 — CID 1259409

IUPACN-[3-(difluoromethylsulfonyl)phenyl]-4-morpholin-4-ylsulfonylbenzamide
SMILESO=C(Nc1cccc(S(=O)(=O)C(F)F)c1)c1ccc(S(=O)(=O)N2CCOCC2)cc1
InChIInChI=1S/C18H18F2N2O6S2/c19-18(20)29(24,25)16-3-1-2-14(12-16)21-17(23)13-4-6-15(7-5-13)30(26,27)22-8-10-28-11-9-22/h1-7,12,18H,8-11H2,(H,21,23)
InChIKeyXICBRHWSSKWXSF-UHFFFAOYSA-N
MW460.48 g/mol
LogP1.96
Rot. Bonds6

About N-[3-(difluoromethylsulfonyl)phenyl]-4-morpholin-4-ylsulfonylbenzamide

N-[3-(difluoromethylsulfonyl)phenyl]-4-morpholin-4-ylsulfonylbenzamide (PubChem CID 1259409) has the molecular formula C18H18F2N2O6S2 and a molecular weight of 460.48 g/mol. Its IUPAC name is N-[3-(difluoromethylsulfonyl)phenyl]-4-morpholin-4-ylsulfonylbenzamide.

Molecular Properties

Compound NameN-[3-(difluoromethylsulfonyl)phenyl]-4-morpholin-4-ylsulfonylbenzamide
PubChem CID1259409
Molecular FormulaC18H18F2N2O6S2
Molecular Weight460.48 g/mol
Exact Mass460.06
IUPAC NameN-[3-(difluoromethylsulfonyl)phenyl]-4-morpholin-4-ylsulfonylbenzamide
SMILESO=C(Nc1cccc(S(=O)(=O)C(F)F)c1)c1ccc(S(=O)(=O)N2CCOCC2)cc1
InChIInChI=1S/C18H18F2N2O6S2/c19-18(20)29(24,25)16-3-1-2-14(12-16)21-17(23)13-4-6-15(7-5-13)30(26,27)22-8-10-28-11-9-22/h1-7,12,18H,8-11H2,(H,21,23)
InChIKeyXICBRHWSSKWXSF-UHFFFAOYSA-N
XLogP1.96
TPSA109.85 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500460.48
LogP ≤ 51.96
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of N-[3-(difluoromethylsulfonyl)phenyl]-4-morpholin-4-ylsulfonylbenzamide?
The IUPAC name of N-[3-(difluoromethylsulfonyl)phenyl]-4-morpholin-4-ylsulfonylbenzamide (CID 1259409) is N-[3-(difluoromethylsulfonyl)phenyl]-4-morpholin-4-ylsulfonylbenzamide.
What is the SMILES notation for N-[3-(difluoromethylsulfonyl)phenyl]-4-morpholin-4-ylsulfonylbenzamide?
The canonical SMILES for N-[3-(difluoromethylsulfonyl)phenyl]-4-morpholin-4-ylsulfonylbenzamide is O=C(Nc1cccc(S(=O)(=O)C(F)F)c1)c1ccc(S(=O)(=O)N2CCOCC2)cc1.
What is the InChIKey of N-[3-(difluoromethylsulfonyl)phenyl]-4-morpholin-4-ylsulfonylbenzamide?
The InChIKey is XICBRHWSSKWXSF-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H18F2N2O6S2/c19-18(20)29(24,25)16-3-1-2-14(12-16)21-17(23)13-4-6-15(7-5-13)30(26,27)22-8-10-28-11-9-22/h1-7,12,18H,8-11H2,(H,21,23).
What are the key properties of N-[3-(difluoromethylsulfonyl)phenyl]-4-morpholin-4-ylsulfonylbenzamide?
N-[3-(difluoromethylsulfonyl)phenyl]-4-morpholin-4-ylsulfonylbenzamide has a molecular weight of 460.48 g/mol, XLogP of 1.96, 6 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-[3-(difluoromethylsulfonyl)phenyl]-4-morpholin-4-ylsulfonylbenzamide is sourced from PubChem (CID 1259409), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).