N-[2-(2-piperazin-1-yl-4-pyridinyl)-6-(pyrazin-2-ylamino)-4-pyridinyl]-3-(trifluoromethoxy)benzenesulfonamide

C25H23F3N8O3S — CID 67128064

IUPACN-[2-(2-piperazin-1-yl-4-pyridinyl)-6-(pyrazin-2-ylamino)-4-pyridinyl]-3-(trifluoromethoxy)benzenesulfonamide
SMILESO=S(=O)(Nc1cc(Nc2cnccn2)nc(-c2ccnc(N3CCNCC3)c2)c1)c1cccc(OC(F)(F)F)c1
InChIInChI=1S/C25H23F3N8O3S/c26-25(27,28)39-19-2-1-3-20(15-19)40(37,38)35-18-13-21(33-22(14-18)34-23-16-30-6-7-31-23)17-4-5-32-24(12-17)36-10-8-29-9-11-36/h1-7,12-16,29H,8-11H2,(H2,31,33,34,35)
InChIKeyWOCHCXFKXZXMGP-UHFFFAOYSA-N
MW572.57 g/mol
LogP3.79
Rot. Bonds8

About N-[2-(2-piperazin-1-yl-4-pyridinyl)-6-(pyrazin-2-ylamino)-4-pyridinyl]-3-(trifluoromethoxy)benzenesulfonamide

N-[2-(2-piperazin-1-yl-4-pyridinyl)-6-(pyrazin-2-ylamino)-4-pyridinyl]-3-(trifluoromethoxy)benzenesulfonamide (PubChem CID 67128064) has the molecular formula C25H23F3N8O3S and a molecular weight of 572.57 g/mol. Its IUPAC name is N-[2-(2-piperazin-1-yl-4-pyridinyl)-6-(pyrazin-2-ylamino)-4-pyridinyl]-3-(trifluoromethoxy)benzenesulfonamide.

Molecular Properties

Compound NameN-[2-(2-piperazin-1-yl-4-pyridinyl)-6-(pyrazin-2-ylamino)-4-pyridinyl]-3-(trifluoromethoxy)benzenesulfonamide
PubChem CID67128064
Molecular FormulaC25H23F3N8O3S
Molecular Weight572.57 g/mol
Exact Mass572.16
IUPAC NameN-[2-(2-piperazin-1-yl-4-pyridinyl)-6-(pyrazin-2-ylamino)-4-pyridinyl]-3-(trifluoromethoxy)benzenesulfonamide
SMILESO=S(=O)(Nc1cc(Nc2cnccn2)nc(-c2ccnc(N3CCNCC3)c2)c1)c1cccc(OC(F)(F)F)c1
InChIInChI=1S/C25H23F3N8O3S/c26-25(27,28)39-19-2-1-3-20(15-19)40(37,38)35-18-13-21(33-22(14-18)34-23-16-30-6-7-31-23)17-4-5-32-24(12-17)36-10-8-29-9-11-36/h1-7,12-16,29H,8-11H2,(H2,31,33,34,35)
InChIKeyWOCHCXFKXZXMGP-UHFFFAOYSA-N
XLogP3.79
TPSA134.26 Ų
H-Bond Donors3
H-Bond Acceptors10
Rotatable Bonds8
Heavy Atoms40
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500572.57
LogP ≤ 53.79
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 1010

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Frequently Asked Questions

What is the IUPAC name of N-[2-(2-piperazin-1-yl-4-pyridinyl)-6-(pyrazin-2-ylamino)-4-pyridinyl]-3-(trifluoromethoxy)benzenesulfonamide?
The IUPAC name of N-[2-(2-piperazin-1-yl-4-pyridinyl)-6-(pyrazin-2-ylamino)-4-pyridinyl]-3-(trifluoromethoxy)benzenesulfonamide (CID 67128064) is N-[2-(2-piperazin-1-yl-4-pyridinyl)-6-(pyrazin-2-ylamino)-4-pyridinyl]-3-(trifluoromethoxy)benzenesulfonamide.
What is the SMILES notation for N-[2-(2-piperazin-1-yl-4-pyridinyl)-6-(pyrazin-2-ylamino)-4-pyridinyl]-3-(trifluoromethoxy)benzenesulfonamide?
The canonical SMILES for N-[2-(2-piperazin-1-yl-4-pyridinyl)-6-(pyrazin-2-ylamino)-4-pyridinyl]-3-(trifluoromethoxy)benzenesulfonamide is O=S(=O)(Nc1cc(Nc2cnccn2)nc(-c2ccnc(N3CCNCC3)c2)c1)c1cccc(OC(F)(F)F)c1.
What is the InChIKey of N-[2-(2-piperazin-1-yl-4-pyridinyl)-6-(pyrazin-2-ylamino)-4-pyridinyl]-3-(trifluoromethoxy)benzenesulfonamide?
The InChIKey is WOCHCXFKXZXMGP-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H23F3N8O3S/c26-25(27,28)39-19-2-1-3-20(15-19)40(37,38)35-18-13-21(33-22(14-18)34-23-16-30-6-7-31-23)17-4-5-32-24(12-17)36-10-8-29-9-11-36/h1-7,12-16,29H,8-11H2,(H2,31,33,34,35).
What are the key properties of N-[2-(2-piperazin-1-yl-4-pyridinyl)-6-(pyrazin-2-ylamino)-4-pyridinyl]-3-(trifluoromethoxy)benzenesulfonamide?
N-[2-(2-piperazin-1-yl-4-pyridinyl)-6-(pyrazin-2-ylamino)-4-pyridinyl]-3-(trifluoromethoxy)benzenesulfonamide has a molecular weight of 572.57 g/mol, XLogP of 3.79, 8 rotatable bonds, 3 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for N-[2-(2-piperazin-1-yl-4-pyridinyl)-6-(pyrazin-2-ylamino)-4-pyridinyl]-3-(trifluoromethoxy)benzenesulfonamide is sourced from PubChem (CID 67128064), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).