5-chloro-2-fluoro-4-[(5-fluoro-3-methylindol-1-yl)methyl]-N-(1,2,4-thiadiazol-5-yl)benzenesulfonamide

C18H13ClF2N4O2S2 — CID 145181966

IUPAC5-chloro-2-fluoro-4-[(5-fluoro-3-methylindol-1-yl)methyl]-N-(1,2,4-thiadiazol-5-yl)benzenesulfonamide
SMILESCc1cn(Cc2cc(F)c(S(=O)(=O)Nc3ncns3)cc2Cl)c2ccc(F)cc12
InChIInChI=1S/C18H13ClF2N4O2S2/c1-10-7-25(16-3-2-12(20)5-13(10)16)8-11-4-15(21)17(6-14(11)19)29(26,27)24-18-22-9-23-28-18/h2-7,9H,8H2,1H3,(H,22,23,24)
InChIKeyCKKNUQNMJFMAJR-UHFFFAOYSA-N
MW454.91 g/mol
LogP4.58
Rot. Bonds5

About 5-chloro-2-fluoro-4-[(5-fluoro-3-methylindol-1-yl)methyl]-N-(1,2,4-thiadiazol-5-yl)benzenesulfonamide

5-chloro-2-fluoro-4-[(5-fluoro-3-methylindol-1-yl)methyl]-N-(1,2,4-thiadiazol-5-yl)benzenesulfonamide (PubChem CID 145181966) has the molecular formula C18H13ClF2N4O2S2 and a molecular weight of 454.91 g/mol. Its IUPAC name is 5-chloro-2-fluoro-4-[(5-fluoro-3-methylindol-1-yl)methyl]-N-(1,2,4-thiadiazol-5-yl)benzenesulfonamide.

Molecular Properties

Compound Name5-chloro-2-fluoro-4-[(5-fluoro-3-methylindol-1-yl)methyl]-N-(1,2,4-thiadiazol-5-yl)benzenesulfonamide
PubChem CID145181966
Molecular FormulaC18H13ClF2N4O2S2
Molecular Weight454.91 g/mol
Exact Mass454.01
IUPAC Name5-chloro-2-fluoro-4-[(5-fluoro-3-methylindol-1-yl)methyl]-N-(1,2,4-thiadiazol-5-yl)benzenesulfonamide
SMILESCc1cn(Cc2cc(F)c(S(=O)(=O)Nc3ncns3)cc2Cl)c2ccc(F)cc12
InChIInChI=1S/C18H13ClF2N4O2S2/c1-10-7-25(16-3-2-12(20)5-13(10)16)8-11-4-15(21)17(6-14(11)19)29(26,27)24-18-22-9-23-28-18/h2-7,9H,8H2,1H3,(H,22,23,24)
InChIKeyCKKNUQNMJFMAJR-UHFFFAOYSA-N
XLogP4.58
TPSA76.88 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500454.91
LogP ≤ 54.58
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 5-chloro-2-fluoro-4-[(5-fluoro-3-methylindol-1-yl)methyl]-N-(1,2,4-thiadiazol-5-yl)benzenesulfonamide?
The IUPAC name of 5-chloro-2-fluoro-4-[(5-fluoro-3-methylindol-1-yl)methyl]-N-(1,2,4-thiadiazol-5-yl)benzenesulfonamide (CID 145181966) is 5-chloro-2-fluoro-4-[(5-fluoro-3-methylindol-1-yl)methyl]-N-(1,2,4-thiadiazol-5-yl)benzenesulfonamide.
What is the SMILES notation for 5-chloro-2-fluoro-4-[(5-fluoro-3-methylindol-1-yl)methyl]-N-(1,2,4-thiadiazol-5-yl)benzenesulfonamide?
The canonical SMILES for 5-chloro-2-fluoro-4-[(5-fluoro-3-methylindol-1-yl)methyl]-N-(1,2,4-thiadiazol-5-yl)benzenesulfonamide is Cc1cn(Cc2cc(F)c(S(=O)(=O)Nc3ncns3)cc2Cl)c2ccc(F)cc12.
What is the InChIKey of 5-chloro-2-fluoro-4-[(5-fluoro-3-methylindol-1-yl)methyl]-N-(1,2,4-thiadiazol-5-yl)benzenesulfonamide?
The InChIKey is CKKNUQNMJFMAJR-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H13ClF2N4O2S2/c1-10-7-25(16-3-2-12(20)5-13(10)16)8-11-4-15(21)17(6-14(11)19)29(26,27)24-18-22-9-23-28-18/h2-7,9H,8H2,1H3,(H,22,23,24).
What are the key properties of 5-chloro-2-fluoro-4-[(5-fluoro-3-methylindol-1-yl)methyl]-N-(1,2,4-thiadiazol-5-yl)benzenesulfonamide?
5-chloro-2-fluoro-4-[(5-fluoro-3-methylindol-1-yl)methyl]-N-(1,2,4-thiadiazol-5-yl)benzenesulfonamide has a molecular weight of 454.91 g/mol, XLogP of 4.58, 5 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 5-chloro-2-fluoro-4-[(5-fluoro-3-methylindol-1-yl)methyl]-N-(1,2,4-thiadiazol-5-yl)benzenesulfonamide is sourced from PubChem (CID 145181966), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).