N-[3-(difluoromethylsulfonyl)phenyl]-4-piperidin-1-ylsulfonylbenzamide

C19H20F2N2O5S2 — CID 1257857

IUPACN-[3-(difluoromethylsulfonyl)phenyl]-4-piperidin-1-ylsulfonylbenzamide
SMILESO=C(Nc1cccc(S(=O)(=O)C(F)F)c1)c1ccc(S(=O)(=O)N2CCCCC2)cc1
InChIInChI=1S/C19H20F2N2O5S2/c20-19(21)29(25,26)17-6-4-5-15(13-17)22-18(24)14-7-9-16(10-8-14)30(27,28)23-11-2-1-3-12-23/h4-10,13,19H,1-3,11-12H2,(H,22,24)
InChIKeyXMWJQBFSIQQUGY-UHFFFAOYSA-N
MW458.51 g/mol
LogP3.11
Rot. Bonds6

About N-[3-(difluoromethylsulfonyl)phenyl]-4-piperidin-1-ylsulfonylbenzamide

N-[3-(difluoromethylsulfonyl)phenyl]-4-piperidin-1-ylsulfonylbenzamide (PubChem CID 1257857) has the molecular formula C19H20F2N2O5S2 and a molecular weight of 458.51 g/mol. Its IUPAC name is N-[3-(difluoromethylsulfonyl)phenyl]-4-piperidin-1-ylsulfonylbenzamide.

Molecular Properties

Compound NameN-[3-(difluoromethylsulfonyl)phenyl]-4-piperidin-1-ylsulfonylbenzamide
PubChem CID1257857
Molecular FormulaC19H20F2N2O5S2
Molecular Weight458.51 g/mol
Exact Mass458.08
IUPAC NameN-[3-(difluoromethylsulfonyl)phenyl]-4-piperidin-1-ylsulfonylbenzamide
SMILESO=C(Nc1cccc(S(=O)(=O)C(F)F)c1)c1ccc(S(=O)(=O)N2CCCCC2)cc1
InChIInChI=1S/C19H20F2N2O5S2/c20-19(21)29(25,26)17-6-4-5-15(13-17)22-18(24)14-7-9-16(10-8-14)30(27,28)23-11-2-1-3-12-23/h4-10,13,19H,1-3,11-12H2,(H,22,24)
InChIKeyXMWJQBFSIQQUGY-UHFFFAOYSA-N
XLogP3.11
TPSA100.62 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500458.51
LogP ≤ 53.11
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of N-[3-(difluoromethylsulfonyl)phenyl]-4-piperidin-1-ylsulfonylbenzamide?
The IUPAC name of N-[3-(difluoromethylsulfonyl)phenyl]-4-piperidin-1-ylsulfonylbenzamide (CID 1257857) is N-[3-(difluoromethylsulfonyl)phenyl]-4-piperidin-1-ylsulfonylbenzamide.
What is the SMILES notation for N-[3-(difluoromethylsulfonyl)phenyl]-4-piperidin-1-ylsulfonylbenzamide?
The canonical SMILES for N-[3-(difluoromethylsulfonyl)phenyl]-4-piperidin-1-ylsulfonylbenzamide is O=C(Nc1cccc(S(=O)(=O)C(F)F)c1)c1ccc(S(=O)(=O)N2CCCCC2)cc1.
What is the InChIKey of N-[3-(difluoromethylsulfonyl)phenyl]-4-piperidin-1-ylsulfonylbenzamide?
The InChIKey is XMWJQBFSIQQUGY-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H20F2N2O5S2/c20-19(21)29(25,26)17-6-4-5-15(13-17)22-18(24)14-7-9-16(10-8-14)30(27,28)23-11-2-1-3-12-23/h4-10,13,19H,1-3,11-12H2,(H,22,24).
What are the key properties of N-[3-(difluoromethylsulfonyl)phenyl]-4-piperidin-1-ylsulfonylbenzamide?
N-[3-(difluoromethylsulfonyl)phenyl]-4-piperidin-1-ylsulfonylbenzamide has a molecular weight of 458.51 g/mol, XLogP of 3.11, 6 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[3-(difluoromethylsulfonyl)phenyl]-4-piperidin-1-ylsulfonylbenzamide is sourced from PubChem (CID 1257857), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).