5-chloro-2-fluoro-4-[2-(2-piperazin-1-yl-4-pyridinyl)-4-[4-(trifluoromethyl)phenyl]phenoxy]-N-(1,3,4-thiadiazol-2-yl)benzenesulfonamide;hydrochloride

C30H24Cl2F4N6O3S2 — CID 54772240

IUPAC5-chloro-2-fluoro-4-[2-(2-piperazin-1-yl-4-pyridinyl)-4-[4-(trifluoromethyl)phenyl]phenoxy]-N-(1,3,4-thiadiazol-2-yl)benzenesulfonamide;hydrochloride
SMILESCl.O=S(=O)(Nc1nncs1)c1cc(Cl)c(Oc2ccc(-c3ccc(C(F)(F)F)cc3)cc2-c2ccnc(N3CCNCC3)c2)cc1F
InChIInChI=1S/C30H23ClF4N6O3S2.ClH/c31-23-15-27(46(42,43)40-29-39-38-17-45-29)24(32)16-26(23)44-25-6-3-19(18-1-4-21(5-2-18)30(33,34)35)13-22(25)20-7-8-37-28(14-20)41-11-9-36-10-12-41;/h1-8,13-17,36H,9-12H2,(H,39,40);1H
InChIKeyVDRZPJKHSLOIGE-UHFFFAOYSA-N
MW727.59 g/mol
LogP7.50
Rot. Bonds8

About 5-chloro-2-fluoro-4-[2-(2-piperazin-1-yl-4-pyridinyl)-4-[4-(trifluoromethyl)phenyl]phenoxy]-N-(1,3,4-thiadiazol-2-yl)benzenesulfonamide;hydrochloride

5-chloro-2-fluoro-4-[2-(2-piperazin-1-yl-4-pyridinyl)-4-[4-(trifluoromethyl)phenyl]phenoxy]-N-(1,3,4-thiadiazol-2-yl)benzenesulfonamide;hydrochloride (PubChem CID 54772240) has the molecular formula C30H24Cl2F4N6O3S2 and a molecular weight of 727.59 g/mol. Its IUPAC name is 5-chloro-2-fluoro-4-[2-(2-piperazin-1-yl-4-pyridinyl)-4-[4-(trifluoromethyl)phenyl]phenoxy]-N-(1,3,4-thiadiazol-2-yl)benzenesulfonamide;hydrochloride.

Molecular Properties

Compound Name5-chloro-2-fluoro-4-[2-(2-piperazin-1-yl-4-pyridinyl)-4-[4-(trifluoromethyl)phenyl]phenoxy]-N-(1,3,4-thiadiazol-2-yl)benzenesulfonamide;hydrochloride
PubChem CID54772240
Molecular FormulaC30H24Cl2F4N6O3S2
Molecular Weight727.59 g/mol
Exact Mass726.07
IUPAC Name5-chloro-2-fluoro-4-[2-(2-piperazin-1-yl-4-pyridinyl)-4-[4-(trifluoromethyl)phenyl]phenoxy]-N-(1,3,4-thiadiazol-2-yl)benzenesulfonamide;hydrochloride
SMILESCl.O=S(=O)(Nc1nncs1)c1cc(Cl)c(Oc2ccc(-c3ccc(C(F)(F)F)cc3)cc2-c2ccnc(N3CCNCC3)c2)cc1F
InChIInChI=1S/C30H23ClF4N6O3S2.ClH/c31-23-15-27(46(42,43)40-29-39-38-17-45-29)24(32)16-26(23)44-25-6-3-19(18-1-4-21(5-2-18)30(33,34)35)13-22(25)20-7-8-37-28(14-20)41-11-9-36-10-12-41;/h1-8,13-17,36H,9-12H2,(H,39,40);1H
InChIKeyVDRZPJKHSLOIGE-UHFFFAOYSA-N
XLogP7.50
TPSA109.34 Ų
H-Bond Donors2
H-Bond Acceptors9
Rotatable Bonds8
Heavy Atoms47
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500727.59
LogP ≤ 57.50
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 109

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Frequently Asked Questions

What is the IUPAC name of 5-chloro-2-fluoro-4-[2-(2-piperazin-1-yl-4-pyridinyl)-4-[4-(trifluoromethyl)phenyl]phenoxy]-N-(1,3,4-thiadiazol-2-yl)benzenesulfonamide;hydrochloride?
The IUPAC name of 5-chloro-2-fluoro-4-[2-(2-piperazin-1-yl-4-pyridinyl)-4-[4-(trifluoromethyl)phenyl]phenoxy]-N-(1,3,4-thiadiazol-2-yl)benzenesulfonamide;hydrochloride (CID 54772240) is 5-chloro-2-fluoro-4-[2-(2-piperazin-1-yl-4-pyridinyl)-4-[4-(trifluoromethyl)phenyl]phenoxy]-N-(1,3,4-thiadiazol-2-yl)benzenesulfonamide;hydrochloride.
What is the SMILES notation for 5-chloro-2-fluoro-4-[2-(2-piperazin-1-yl-4-pyridinyl)-4-[4-(trifluoromethyl)phenyl]phenoxy]-N-(1,3,4-thiadiazol-2-yl)benzenesulfonamide;hydrochloride?
The canonical SMILES for 5-chloro-2-fluoro-4-[2-(2-piperazin-1-yl-4-pyridinyl)-4-[4-(trifluoromethyl)phenyl]phenoxy]-N-(1,3,4-thiadiazol-2-yl)benzenesulfonamide;hydrochloride is Cl.O=S(=O)(Nc1nncs1)c1cc(Cl)c(Oc2ccc(-c3ccc(C(F)(F)F)cc3)cc2-c2ccnc(N3CCNCC3)c2)cc1F.
What is the InChIKey of 5-chloro-2-fluoro-4-[2-(2-piperazin-1-yl-4-pyridinyl)-4-[4-(trifluoromethyl)phenyl]phenoxy]-N-(1,3,4-thiadiazol-2-yl)benzenesulfonamide;hydrochloride?
The InChIKey is VDRZPJKHSLOIGE-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H23ClF4N6O3S2.ClH/c31-23-15-27(46(42,43)40-29-39-38-17-45-29)24(32)16-26(23)44-25-6-3-19(18-1-4-21(5-2-18)30(33,34)35)13-22(25)20-7-8-37-28(14-20)41-11-9-36-10-12-41;/h1-8,13-17,36H,9-12H2,(H,39,40);1H.
What are the key properties of 5-chloro-2-fluoro-4-[2-(2-piperazin-1-yl-4-pyridinyl)-4-[4-(trifluoromethyl)phenyl]phenoxy]-N-(1,3,4-thiadiazol-2-yl)benzenesulfonamide;hydrochloride?
5-chloro-2-fluoro-4-[2-(2-piperazin-1-yl-4-pyridinyl)-4-[4-(trifluoromethyl)phenyl]phenoxy]-N-(1,3,4-thiadiazol-2-yl)benzenesulfonamide;hydrochloride has a molecular weight of 727.59 g/mol, XLogP of 7.50, 8 rotatable bonds, 2 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 5-chloro-2-fluoro-4-[2-(2-piperazin-1-yl-4-pyridinyl)-4-[4-(trifluoromethyl)phenyl]phenoxy]-N-(1,3,4-thiadiazol-2-yl)benzenesulfonamide;hydrochloride is sourced from PubChem (CID 54772240), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).