2,5-dibromo-N-[2-piperidin-1-yl-5-(trifluoromethyl)phenyl]benzenesulfonamide

C18H17Br2F3N2O2S — CID 2477661

IUPAC2,5-dibromo-N-[2-piperidin-1-yl-5-(trifluoromethyl)phenyl]benzenesulfonamide
SMILESO=S(=O)(Nc1cc(C(F)(F)F)ccc1N1CCCCC1)c1cc(Br)ccc1Br
InChIInChI=1S/C18H17Br2F3N2O2S/c19-13-5-6-14(20)17(11-13)28(26,27)24-15-10-12(18(21,22)23)4-7-16(15)25-8-2-1-3-9-25/h4-7,10-11,24H,1-3,8-9H2
InChIKeyFCBIEKNGILICRS-UHFFFAOYSA-N
MW542.22 g/mol
LogP6.02
Rot. Bonds4

About 2,5-dibromo-N-[2-piperidin-1-yl-5-(trifluoromethyl)phenyl]benzenesulfonamide

2,5-dibromo-N-[2-piperidin-1-yl-5-(trifluoromethyl)phenyl]benzenesulfonamide (PubChem CID 2477661) has the molecular formula C18H17Br2F3N2O2S and a molecular weight of 542.22 g/mol. Its IUPAC name is 2,5-dibromo-N-[2-piperidin-1-yl-5-(trifluoromethyl)phenyl]benzenesulfonamide.

Molecular Properties

Compound Name2,5-dibromo-N-[2-piperidin-1-yl-5-(trifluoromethyl)phenyl]benzenesulfonamide
PubChem CID2477661
Molecular FormulaC18H17Br2F3N2O2S
Molecular Weight542.22 g/mol
Exact Mass539.93
IUPAC Name2,5-dibromo-N-[2-piperidin-1-yl-5-(trifluoromethyl)phenyl]benzenesulfonamide
SMILESO=S(=O)(Nc1cc(C(F)(F)F)ccc1N1CCCCC1)c1cc(Br)ccc1Br
InChIInChI=1S/C18H17Br2F3N2O2S/c19-13-5-6-14(20)17(11-13)28(26,27)24-15-10-12(18(21,22)23)4-7-16(15)25-8-2-1-3-9-25/h4-7,10-11,24H,1-3,8-9H2
InChIKeyFCBIEKNGILICRS-UHFFFAOYSA-N
XLogP6.02
TPSA49.41 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms28
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500542.22
LogP ≤ 56.02
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

3-[[2-piperidin-1-yl-5-(trifluoromethyl)phenyl]sulfamoyl]benzoic acid
CID 45464518
4-methoxy-N-[2-pyrrolidin-1-yl-5-(trifluoromethyl)phenyl]benzenesulfonamide
CID 3859030
methyl 4-hydroxy-3-[[2-piperidin-1-yl-5-(trifluoromethyl)phenyl]sulfamoyl]benzoate
CID 156773332
azanium 4-methoxy-3-[[2-piperidin-1-yl-5-(trifluoromethyl)phenyl]sulfamoyl]benzoate
CID 86765332
3-nitro-N-[2-piperidin-1-yl-5-(trifluoromethyl)phenyl]benzenesulfonamide
CID 74306910
4-fluoro-N-[2-(4-methylpiperazin-1-yl)-5-(trifluoromethyl)phenyl]benzenesulfonamide
CID 8860759
2-bromo-N-[2-piperidin-1-yl-5-(trifluoromethyl)phenyl]benzamide
CID 4028135
5-bromo-N-[2-piperidin-1-yl-5-(trifluoromethyl)phenyl]furan-2-carboxamide
CID 1288515
2,5-dibromo-N-[2-(trifluoromethyl)phenyl]benzenesulfonamide
CID 2497166
3-fluoro-N-[2-(4-methylpiperazin-4-ium-1-yl)-5-(trifluoromethyl)phenyl]benzenesulfonamide
CID 8860766
4-ethyl-N-[2-morpholin-4-yl-5-(trifluoromethyl)phenyl]benzenesulfonamide
CID 7594494
1-[4-bromo-2-(trifluoromethyl)phenyl]piperidine
CID 91620600

Frequently Asked Questions

What is the IUPAC name of 2,5-dibromo-N-[2-piperidin-1-yl-5-(trifluoromethyl)phenyl]benzenesulfonamide?
The IUPAC name of 2,5-dibromo-N-[2-piperidin-1-yl-5-(trifluoromethyl)phenyl]benzenesulfonamide (CID 2477661) is 2,5-dibromo-N-[2-piperidin-1-yl-5-(trifluoromethyl)phenyl]benzenesulfonamide.
What is the SMILES notation for 2,5-dibromo-N-[2-piperidin-1-yl-5-(trifluoromethyl)phenyl]benzenesulfonamide?
The canonical SMILES for 2,5-dibromo-N-[2-piperidin-1-yl-5-(trifluoromethyl)phenyl]benzenesulfonamide is O=S(=O)(Nc1cc(C(F)(F)F)ccc1N1CCCCC1)c1cc(Br)ccc1Br.
What is the InChIKey of 2,5-dibromo-N-[2-piperidin-1-yl-5-(trifluoromethyl)phenyl]benzenesulfonamide?
The InChIKey is FCBIEKNGILICRS-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H17Br2F3N2O2S/c19-13-5-6-14(20)17(11-13)28(26,27)24-15-10-12(18(21,22)23)4-7-16(15)25-8-2-1-3-9-25/h4-7,10-11,24H,1-3,8-9H2.
What are the key properties of 2,5-dibromo-N-[2-piperidin-1-yl-5-(trifluoromethyl)phenyl]benzenesulfonamide?
2,5-dibromo-N-[2-piperidin-1-yl-5-(trifluoromethyl)phenyl]benzenesulfonamide has a molecular weight of 542.22 g/mol, XLogP of 6.02, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2,5-dibromo-N-[2-piperidin-1-yl-5-(trifluoromethyl)phenyl]benzenesulfonamide is sourced from PubChem (CID 2477661), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).