N-[5-bromo-2-(piperidine-1-carbonyl)phenyl]-2-chloro-4-(trifluoromethyl)benzenesulfonamide

C19H17BrClF3N2O3S — CID 25033224

IUPACN-[5-bromo-2-(piperidine-1-carbonyl)phenyl]-2-chloro-4-(trifluoromethyl)benzenesulfonamide
SMILESO=C(c1ccc(Br)cc1NS(=O)(=O)c1ccc(C(F)(F)F)cc1Cl)N1CCCCC1
InChIInChI=1S/C19H17BrClF3N2O3S/c20-13-5-6-14(18(27)26-8-2-1-3-9-26)16(11-13)25-30(28,29)17-7-4-12(10-15(17)21)19(22,23)24/h4-7,10-11,25H,1-3,8-9H2
InChIKeyLZCPCYZMWRPZJO-UHFFFAOYSA-N
MW525.77 g/mol
LogP5.55
Rot. Bonds4

About N-[5-bromo-2-(piperidine-1-carbonyl)phenyl]-2-chloro-4-(trifluoromethyl)benzenesulfonamide

N-[5-bromo-2-(piperidine-1-carbonyl)phenyl]-2-chloro-4-(trifluoromethyl)benzenesulfonamide (PubChem CID 25033224) has the molecular formula C19H17BrClF3N2O3S and a molecular weight of 525.77 g/mol. Its IUPAC name is N-[5-bromo-2-(piperidine-1-carbonyl)phenyl]-2-chloro-4-(trifluoromethyl)benzenesulfonamide.

Molecular Properties

Compound NameN-[5-bromo-2-(piperidine-1-carbonyl)phenyl]-2-chloro-4-(trifluoromethyl)benzenesulfonamide
PubChem CID25033224
Molecular FormulaC19H17BrClF3N2O3S
Molecular Weight525.77 g/mol
Exact Mass523.98
IUPAC NameN-[5-bromo-2-(piperidine-1-carbonyl)phenyl]-2-chloro-4-(trifluoromethyl)benzenesulfonamide
SMILESO=C(c1ccc(Br)cc1NS(=O)(=O)c1ccc(C(F)(F)F)cc1Cl)N1CCCCC1
InChIInChI=1S/C19H17BrClF3N2O3S/c20-13-5-6-14(18(27)26-8-2-1-3-9-26)16(11-13)25-30(28,29)17-7-4-12(10-15(17)21)19(22,23)24/h4-7,10-11,25H,1-3,8-9H2
InChIKeyLZCPCYZMWRPZJO-UHFFFAOYSA-N
XLogP5.55
TPSA66.48 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms30
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500525.77
LogP ≤ 55.55
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of N-[5-bromo-2-(piperidine-1-carbonyl)phenyl]-2-chloro-4-(trifluoromethyl)benzenesulfonamide?
The IUPAC name of N-[5-bromo-2-(piperidine-1-carbonyl)phenyl]-2-chloro-4-(trifluoromethyl)benzenesulfonamide (CID 25033224) is N-[5-bromo-2-(piperidine-1-carbonyl)phenyl]-2-chloro-4-(trifluoromethyl)benzenesulfonamide.
What is the SMILES notation for N-[5-bromo-2-(piperidine-1-carbonyl)phenyl]-2-chloro-4-(trifluoromethyl)benzenesulfonamide?
The canonical SMILES for N-[5-bromo-2-(piperidine-1-carbonyl)phenyl]-2-chloro-4-(trifluoromethyl)benzenesulfonamide is O=C(c1ccc(Br)cc1NS(=O)(=O)c1ccc(C(F)(F)F)cc1Cl)N1CCCCC1.
What is the InChIKey of N-[5-bromo-2-(piperidine-1-carbonyl)phenyl]-2-chloro-4-(trifluoromethyl)benzenesulfonamide?
The InChIKey is LZCPCYZMWRPZJO-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H17BrClF3N2O3S/c20-13-5-6-14(18(27)26-8-2-1-3-9-26)16(11-13)25-30(28,29)17-7-4-12(10-15(17)21)19(22,23)24/h4-7,10-11,25H,1-3,8-9H2.
What are the key properties of N-[5-bromo-2-(piperidine-1-carbonyl)phenyl]-2-chloro-4-(trifluoromethyl)benzenesulfonamide?
N-[5-bromo-2-(piperidine-1-carbonyl)phenyl]-2-chloro-4-(trifluoromethyl)benzenesulfonamide has a molecular weight of 525.77 g/mol, XLogP of 5.55, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-[5-bromo-2-(piperidine-1-carbonyl)phenyl]-2-chloro-4-(trifluoromethyl)benzenesulfonamide is sourced from PubChem (CID 25033224), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).