2,6-dichloro-N-[4-(2-cyanopyrrol-1-yl)-1-oxo-1-[4-(trifluoromethyl)piperidin-1-yl]butan-2-yl]benzenesulfonamide

C21H21Cl2F3N4O3S — CID 58509236

IUPAC2,6-dichloro-N-[4-(2-cyanopyrrol-1-yl)-1-oxo-1-[4-(trifluoromethyl)piperidin-1-yl]butan-2-yl]benzenesulfonamide
SMILESN#Cc1cccn1CCC(NS(=O)(=O)c1c(Cl)cccc1Cl)C(=O)N1CCC(C(F)(F)F)CC1
InChIInChI=1S/C21H21Cl2F3N4O3S/c22-16-4-1-5-17(23)19(16)34(32,33)28-18(8-12-29-9-2-3-15(29)13-27)20(31)30-10-6-14(7-11-30)21(24,25)26/h1-5,9,14,18,28H,6-8,10-12H2
InChIKeyKHDHSZIPXVNRDE-UHFFFAOYSA-N
MW537.39 g/mol
LogP4.20
Rot. Bonds7

About 2,6-dichloro-N-[4-(2-cyanopyrrol-1-yl)-1-oxo-1-[4-(trifluoromethyl)piperidin-1-yl]butan-2-yl]benzenesulfonamide

2,6-dichloro-N-[4-(2-cyanopyrrol-1-yl)-1-oxo-1-[4-(trifluoromethyl)piperidin-1-yl]butan-2-yl]benzenesulfonamide (PubChem CID 58509236) has the molecular formula C21H21Cl2F3N4O3S and a molecular weight of 537.39 g/mol. Its IUPAC name is 2,6-dichloro-N-[4-(2-cyanopyrrol-1-yl)-1-oxo-1-[4-(trifluoromethyl)piperidin-1-yl]butan-2-yl]benzenesulfonamide.

Molecular Properties

Compound Name2,6-dichloro-N-[4-(2-cyanopyrrol-1-yl)-1-oxo-1-[4-(trifluoromethyl)piperidin-1-yl]butan-2-yl]benzenesulfonamide
PubChem CID58509236
Molecular FormulaC21H21Cl2F3N4O3S
Molecular Weight537.39 g/mol
Exact Mass536.07
IUPAC Name2,6-dichloro-N-[4-(2-cyanopyrrol-1-yl)-1-oxo-1-[4-(trifluoromethyl)piperidin-1-yl]butan-2-yl]benzenesulfonamide
SMILESN#Cc1cccn1CCC(NS(=O)(=O)c1c(Cl)cccc1Cl)C(=O)N1CCC(C(F)(F)F)CC1
InChIInChI=1S/C21H21Cl2F3N4O3S/c22-16-4-1-5-17(23)19(16)34(32,33)28-18(8-12-29-9-2-3-15(29)13-27)20(31)30-10-6-14(7-11-30)21(24,25)26/h1-5,9,14,18,28H,6-8,10-12H2
InChIKeyKHDHSZIPXVNRDE-UHFFFAOYSA-N
XLogP4.20
TPSA95.20 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500537.39
LogP ≤ 54.20
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 2,6-dichloro-N-[4-(2-cyanopyrrol-1-yl)-1-oxo-1-[4-(trifluoromethyl)piperidin-1-yl]butan-2-yl]benzenesulfonamide?
The IUPAC name of 2,6-dichloro-N-[4-(2-cyanopyrrol-1-yl)-1-oxo-1-[4-(trifluoromethyl)piperidin-1-yl]butan-2-yl]benzenesulfonamide (CID 58509236) is 2,6-dichloro-N-[4-(2-cyanopyrrol-1-yl)-1-oxo-1-[4-(trifluoromethyl)piperidin-1-yl]butan-2-yl]benzenesulfonamide.
What is the SMILES notation for 2,6-dichloro-N-[4-(2-cyanopyrrol-1-yl)-1-oxo-1-[4-(trifluoromethyl)piperidin-1-yl]butan-2-yl]benzenesulfonamide?
The canonical SMILES for 2,6-dichloro-N-[4-(2-cyanopyrrol-1-yl)-1-oxo-1-[4-(trifluoromethyl)piperidin-1-yl]butan-2-yl]benzenesulfonamide is N#Cc1cccn1CCC(NS(=O)(=O)c1c(Cl)cccc1Cl)C(=O)N1CCC(C(F)(F)F)CC1.
What is the InChIKey of 2,6-dichloro-N-[4-(2-cyanopyrrol-1-yl)-1-oxo-1-[4-(trifluoromethyl)piperidin-1-yl]butan-2-yl]benzenesulfonamide?
The InChIKey is KHDHSZIPXVNRDE-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H21Cl2F3N4O3S/c22-16-4-1-5-17(23)19(16)34(32,33)28-18(8-12-29-9-2-3-15(29)13-27)20(31)30-10-6-14(7-11-30)21(24,25)26/h1-5,9,14,18,28H,6-8,10-12H2.
What are the key properties of 2,6-dichloro-N-[4-(2-cyanopyrrol-1-yl)-1-oxo-1-[4-(trifluoromethyl)piperidin-1-yl]butan-2-yl]benzenesulfonamide?
2,6-dichloro-N-[4-(2-cyanopyrrol-1-yl)-1-oxo-1-[4-(trifluoromethyl)piperidin-1-yl]butan-2-yl]benzenesulfonamide has a molecular weight of 537.39 g/mol, XLogP of 4.20, 7 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2,6-dichloro-N-[4-(2-cyanopyrrol-1-yl)-1-oxo-1-[4-(trifluoromethyl)piperidin-1-yl]butan-2-yl]benzenesulfonamide is sourced from PubChem (CID 58509236), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).