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

C27H18ClF4N5O3S2 — CID 118540765

IUPAC4-[2-[2-(aminomethyl)-4-pyridinyl]-4-[3-(trifluoromethyl)phenyl]phenoxy]-5-chloro-2-fluoro-N-(1,3,4-thiadiazol-2-yl)benzenesulfonamide
SMILESNCc1cc(-c2cc(-c3cccc(C(F)(F)F)c3)ccc2Oc2cc(F)c(S(=O)(=O)Nc3nncs3)cc2Cl)ccn1
InChIInChI=1S/C27H18ClF4N5O3S2/c28-21-11-25(42(38,39)37-26-36-35-14-41-26)22(29)12-24(21)40-23-5-4-16(15-2-1-3-18(8-15)27(30,31)32)10-20(23)17-6-7-34-19(9-17)13-33/h1-12,14H,13,33H2,(H,36,37)
InChIKeyGXAKJTDJSYRFIB-UHFFFAOYSA-N
MW636.05 g/mol
LogP7.13
Rot. Bonds8

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

4-[2-[2-(aminomethyl)-4-pyridinyl]-4-[3-(trifluoromethyl)phenyl]phenoxy]-5-chloro-2-fluoro-N-(1,3,4-thiadiazol-2-yl)benzenesulfonamide (PubChem CID 118540765) has the molecular formula C27H18ClF4N5O3S2 and a molecular weight of 636.05 g/mol. Its IUPAC name is 4-[2-[2-(aminomethyl)-4-pyridinyl]-4-[3-(trifluoromethyl)phenyl]phenoxy]-5-chloro-2-fluoro-N-(1,3,4-thiadiazol-2-yl)benzenesulfonamide.

Molecular Properties

Compound Name4-[2-[2-(aminomethyl)-4-pyridinyl]-4-[3-(trifluoromethyl)phenyl]phenoxy]-5-chloro-2-fluoro-N-(1,3,4-thiadiazol-2-yl)benzenesulfonamide
PubChem CID118540765
Molecular FormulaC27H18ClF4N5O3S2
Molecular Weight636.05 g/mol
Exact Mass635.05
IUPAC Name4-[2-[2-(aminomethyl)-4-pyridinyl]-4-[3-(trifluoromethyl)phenyl]phenoxy]-5-chloro-2-fluoro-N-(1,3,4-thiadiazol-2-yl)benzenesulfonamide
SMILESNCc1cc(-c2cc(-c3cccc(C(F)(F)F)c3)ccc2Oc2cc(F)c(S(=O)(=O)Nc3nncs3)cc2Cl)ccn1
InChIInChI=1S/C27H18ClF4N5O3S2/c28-21-11-25(42(38,39)37-26-36-35-14-41-26)22(29)12-24(21)40-23-5-4-16(15-2-1-3-18(8-15)27(30,31)32)10-20(23)17-6-7-34-19(9-17)13-33/h1-12,14H,13,33H2,(H,36,37)
InChIKeyGXAKJTDJSYRFIB-UHFFFAOYSA-N
XLogP7.13
TPSA120.09 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds8
Heavy Atoms42
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500636.05
LogP ≤ 57.13
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

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Frequently Asked Questions

What is the IUPAC name of 4-[2-[2-(aminomethyl)-4-pyridinyl]-4-[3-(trifluoromethyl)phenyl]phenoxy]-5-chloro-2-fluoro-N-(1,3,4-thiadiazol-2-yl)benzenesulfonamide?
The IUPAC name of 4-[2-[2-(aminomethyl)-4-pyridinyl]-4-[3-(trifluoromethyl)phenyl]phenoxy]-5-chloro-2-fluoro-N-(1,3,4-thiadiazol-2-yl)benzenesulfonamide (CID 118540765) is 4-[2-[2-(aminomethyl)-4-pyridinyl]-4-[3-(trifluoromethyl)phenyl]phenoxy]-5-chloro-2-fluoro-N-(1,3,4-thiadiazol-2-yl)benzenesulfonamide.
What is the SMILES notation for 4-[2-[2-(aminomethyl)-4-pyridinyl]-4-[3-(trifluoromethyl)phenyl]phenoxy]-5-chloro-2-fluoro-N-(1,3,4-thiadiazol-2-yl)benzenesulfonamide?
The canonical SMILES for 4-[2-[2-(aminomethyl)-4-pyridinyl]-4-[3-(trifluoromethyl)phenyl]phenoxy]-5-chloro-2-fluoro-N-(1,3,4-thiadiazol-2-yl)benzenesulfonamide is NCc1cc(-c2cc(-c3cccc(C(F)(F)F)c3)ccc2Oc2cc(F)c(S(=O)(=O)Nc3nncs3)cc2Cl)ccn1.
What is the InChIKey of 4-[2-[2-(aminomethyl)-4-pyridinyl]-4-[3-(trifluoromethyl)phenyl]phenoxy]-5-chloro-2-fluoro-N-(1,3,4-thiadiazol-2-yl)benzenesulfonamide?
The InChIKey is GXAKJTDJSYRFIB-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H18ClF4N5O3S2/c28-21-11-25(42(38,39)37-26-36-35-14-41-26)22(29)12-24(21)40-23-5-4-16(15-2-1-3-18(8-15)27(30,31)32)10-20(23)17-6-7-34-19(9-17)13-33/h1-12,14H,13,33H2,(H,36,37).
What are the key properties of 4-[2-[2-(aminomethyl)-4-pyridinyl]-4-[3-(trifluoromethyl)phenyl]phenoxy]-5-chloro-2-fluoro-N-(1,3,4-thiadiazol-2-yl)benzenesulfonamide?
4-[2-[2-(aminomethyl)-4-pyridinyl]-4-[3-(trifluoromethyl)phenyl]phenoxy]-5-chloro-2-fluoro-N-(1,3,4-thiadiazol-2-yl)benzenesulfonamide has a molecular weight of 636.05 g/mol, XLogP of 7.13, 8 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[2-[2-(aminomethyl)-4-pyridinyl]-4-[3-(trifluoromethyl)phenyl]phenoxy]-5-chloro-2-fluoro-N-(1,3,4-thiadiazol-2-yl)benzenesulfonamide is sourced from PubChem (CID 118540765), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).