4-[2-(2-amino-3H-benzimidazol-5-yl)-4-chlorophenoxy]-2,6-difluoro-N-(1,2,4-thiadiazol-5-yl)benzenesulfonamide

C21H13ClF2N6O3S2 — CID 71558620

IUPAC4-[2-(2-amino-3H-benzimidazol-5-yl)-4-chlorophenoxy]-2,6-difluoro-N-(1,2,4-thiadiazol-5-yl)benzenesulfonamide
SMILESNc1nc2ccc(-c3cc(Cl)ccc3Oc3cc(F)c(S(=O)(=O)Nc4ncns4)c(F)c3)cc2[nH]1
InChIInChI=1S/C21H13ClF2N6O3S2/c22-11-2-4-18(13(6-11)10-1-3-16-17(5-10)29-20(25)28-16)33-12-7-14(23)19(15(24)8-12)35(31,32)30-21-26-9-27-34-21/h1-9H,(H3,25,28,29)(H,26,27,30)
InChIKeyZJUBDIZBUQHDAC-UHFFFAOYSA-N
MW534.96 g/mol
LogP5.19
Rot. Bonds6

About 4-[2-(2-amino-3H-benzimidazol-5-yl)-4-chlorophenoxy]-2,6-difluoro-N-(1,2,4-thiadiazol-5-yl)benzenesulfonamide

4-[2-(2-amino-3H-benzimidazol-5-yl)-4-chlorophenoxy]-2,6-difluoro-N-(1,2,4-thiadiazol-5-yl)benzenesulfonamide (PubChem CID 71558620) has the molecular formula C21H13ClF2N6O3S2 and a molecular weight of 534.96 g/mol. Its IUPAC name is 4-[2-(2-amino-3H-benzimidazol-5-yl)-4-chlorophenoxy]-2,6-difluoro-N-(1,2,4-thiadiazol-5-yl)benzenesulfonamide.

Molecular Properties

Compound Name4-[2-(2-amino-3H-benzimidazol-5-yl)-4-chlorophenoxy]-2,6-difluoro-N-(1,2,4-thiadiazol-5-yl)benzenesulfonamide
PubChem CID71558620
Molecular FormulaC21H13ClF2N6O3S2
Molecular Weight534.96 g/mol
Exact Mass534.01
IUPAC Name4-[2-(2-amino-3H-benzimidazol-5-yl)-4-chlorophenoxy]-2,6-difluoro-N-(1,2,4-thiadiazol-5-yl)benzenesulfonamide
SMILESNc1nc2ccc(-c3cc(Cl)ccc3Oc3cc(F)c(S(=O)(=O)Nc4ncns4)c(F)c3)cc2[nH]1
InChIInChI=1S/C21H13ClF2N6O3S2/c22-11-2-4-18(13(6-11)10-1-3-16-17(5-10)29-20(25)28-16)33-12-7-14(23)19(15(24)8-12)35(31,32)30-21-26-9-27-34-21/h1-9H,(H3,25,28,29)(H,26,27,30)
InChIKeyZJUBDIZBUQHDAC-UHFFFAOYSA-N
XLogP5.19
TPSA135.88 Ų
H-Bond Donors3
H-Bond Acceptors8
Rotatable Bonds6
Heavy Atoms35
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500534.96
LogP ≤ 55.19
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 108

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Frequently Asked Questions

What is the IUPAC name of 4-[2-(2-amino-3H-benzimidazol-5-yl)-4-chlorophenoxy]-2,6-difluoro-N-(1,2,4-thiadiazol-5-yl)benzenesulfonamide?
The IUPAC name of 4-[2-(2-amino-3H-benzimidazol-5-yl)-4-chlorophenoxy]-2,6-difluoro-N-(1,2,4-thiadiazol-5-yl)benzenesulfonamide (CID 71558620) is 4-[2-(2-amino-3H-benzimidazol-5-yl)-4-chlorophenoxy]-2,6-difluoro-N-(1,2,4-thiadiazol-5-yl)benzenesulfonamide.
What is the SMILES notation for 4-[2-(2-amino-3H-benzimidazol-5-yl)-4-chlorophenoxy]-2,6-difluoro-N-(1,2,4-thiadiazol-5-yl)benzenesulfonamide?
The canonical SMILES for 4-[2-(2-amino-3H-benzimidazol-5-yl)-4-chlorophenoxy]-2,6-difluoro-N-(1,2,4-thiadiazol-5-yl)benzenesulfonamide is Nc1nc2ccc(-c3cc(Cl)ccc3Oc3cc(F)c(S(=O)(=O)Nc4ncns4)c(F)c3)cc2[nH]1.
What is the InChIKey of 4-[2-(2-amino-3H-benzimidazol-5-yl)-4-chlorophenoxy]-2,6-difluoro-N-(1,2,4-thiadiazol-5-yl)benzenesulfonamide?
The InChIKey is ZJUBDIZBUQHDAC-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H13ClF2N6O3S2/c22-11-2-4-18(13(6-11)10-1-3-16-17(5-10)29-20(25)28-16)33-12-7-14(23)19(15(24)8-12)35(31,32)30-21-26-9-27-34-21/h1-9H,(H3,25,28,29)(H,26,27,30).
What are the key properties of 4-[2-(2-amino-3H-benzimidazol-5-yl)-4-chlorophenoxy]-2,6-difluoro-N-(1,2,4-thiadiazol-5-yl)benzenesulfonamide?
4-[2-(2-amino-3H-benzimidazol-5-yl)-4-chlorophenoxy]-2,6-difluoro-N-(1,2,4-thiadiazol-5-yl)benzenesulfonamide has a molecular weight of 534.96 g/mol, XLogP of 5.19, 6 rotatable bonds, 3 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[2-(2-amino-3H-benzimidazol-5-yl)-4-chlorophenoxy]-2,6-difluoro-N-(1,2,4-thiadiazol-5-yl)benzenesulfonamide is sourced from PubChem (CID 71558620), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).