N-tert-butyl-5-[4-[3-chloro-5-(trifluoromethyl)-2-pyridinyl]piperazine-1-carbonyl]furan-2-sulfonamide

C19H22ClF3N4O4S — CID 39913072

IUPACN-tert-butyl-5-[4-[3-chloro-5-(trifluoromethyl)-2-pyridinyl]piperazine-1-carbonyl]furan-2-sulfonamide
SMILESCC(C)(C)NS(=O)(=O)c1ccc(C(=O)N2CCN(c3ncc(C(F)(F)F)cc3Cl)CC2)o1
InChIInChI=1S/C19H22ClF3N4O4S/c1-18(2,3)25-32(29,30)15-5-4-14(31-15)17(28)27-8-6-26(7-9-27)16-13(20)10-12(11-24-16)19(21,22)23/h4-5,10-11,25H,6-9H2,1-3H3
InChIKeyREJIXPDZJHUUDI-UHFFFAOYSA-N
MW494.92 g/mol
LogP3.39
Rot. Bonds4

About N-tert-butyl-5-[4-[3-chloro-5-(trifluoromethyl)-2-pyridinyl]piperazine-1-carbonyl]furan-2-sulfonamide

N-tert-butyl-5-[4-[3-chloro-5-(trifluoromethyl)-2-pyridinyl]piperazine-1-carbonyl]furan-2-sulfonamide (PubChem CID 39913072) has the molecular formula C19H22ClF3N4O4S and a molecular weight of 494.92 g/mol. Its IUPAC name is N-tert-butyl-5-[4-[3-chloro-5-(trifluoromethyl)-2-pyridinyl]piperazine-1-carbonyl]furan-2-sulfonamide.

Molecular Properties

Compound NameN-tert-butyl-5-[4-[3-chloro-5-(trifluoromethyl)-2-pyridinyl]piperazine-1-carbonyl]furan-2-sulfonamide
PubChem CID39913072
Molecular FormulaC19H22ClF3N4O4S
Molecular Weight494.92 g/mol
Exact Mass494.10
IUPAC NameN-tert-butyl-5-[4-[3-chloro-5-(trifluoromethyl)-2-pyridinyl]piperazine-1-carbonyl]furan-2-sulfonamide
SMILESCC(C)(C)NS(=O)(=O)c1ccc(C(=O)N2CCN(c3ncc(C(F)(F)F)cc3Cl)CC2)o1
InChIInChI=1S/C19H22ClF3N4O4S/c1-18(2,3)25-32(29,30)15-5-4-14(31-15)17(28)27-8-6-26(7-9-27)16-13(20)10-12(11-24-16)19(21,22)23/h4-5,10-11,25H,6-9H2,1-3H3
InChIKeyREJIXPDZJHUUDI-UHFFFAOYSA-N
XLogP3.39
TPSA95.75 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500494.92
LogP ≤ 53.39
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of N-tert-butyl-5-[4-[3-chloro-5-(trifluoromethyl)-2-pyridinyl]piperazine-1-carbonyl]furan-2-sulfonamide?
The IUPAC name of N-tert-butyl-5-[4-[3-chloro-5-(trifluoromethyl)-2-pyridinyl]piperazine-1-carbonyl]furan-2-sulfonamide (CID 39913072) is N-tert-butyl-5-[4-[3-chloro-5-(trifluoromethyl)-2-pyridinyl]piperazine-1-carbonyl]furan-2-sulfonamide.
What is the SMILES notation for N-tert-butyl-5-[4-[3-chloro-5-(trifluoromethyl)-2-pyridinyl]piperazine-1-carbonyl]furan-2-sulfonamide?
The canonical SMILES for N-tert-butyl-5-[4-[3-chloro-5-(trifluoromethyl)-2-pyridinyl]piperazine-1-carbonyl]furan-2-sulfonamide is CC(C)(C)NS(=O)(=O)c1ccc(C(=O)N2CCN(c3ncc(C(F)(F)F)cc3Cl)CC2)o1.
What is the InChIKey of N-tert-butyl-5-[4-[3-chloro-5-(trifluoromethyl)-2-pyridinyl]piperazine-1-carbonyl]furan-2-sulfonamide?
The InChIKey is REJIXPDZJHUUDI-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H22ClF3N4O4S/c1-18(2,3)25-32(29,30)15-5-4-14(31-15)17(28)27-8-6-26(7-9-27)16-13(20)10-12(11-24-16)19(21,22)23/h4-5,10-11,25H,6-9H2,1-3H3.
What are the key properties of N-tert-butyl-5-[4-[3-chloro-5-(trifluoromethyl)-2-pyridinyl]piperazine-1-carbonyl]furan-2-sulfonamide?
N-tert-butyl-5-[4-[3-chloro-5-(trifluoromethyl)-2-pyridinyl]piperazine-1-carbonyl]furan-2-sulfonamide has a molecular weight of 494.92 g/mol, XLogP of 3.39, 4 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-tert-butyl-5-[4-[3-chloro-5-(trifluoromethyl)-2-pyridinyl]piperazine-1-carbonyl]furan-2-sulfonamide is sourced from PubChem (CID 39913072), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).