N-[2-(5-fluoro-1-methyl-2,2-dioxo-2λ6,1,3-benzothiadiazol-3-yl)ethyl]-3-phenylbutanamide

C19H22FN3O3S — CID 122243963

IUPACN-[2-(5-fluoro-1-methyl-2,2-dioxo-2λ6,1,3-benzothiadiazol-3-yl)ethyl]-3-phenylbutanamide
SMILESCC(CC(=O)NCCN1c2cc(F)ccc2N(C)S1(=O)=O)c1ccccc1
InChIInChI=1S/C19H22FN3O3S/c1-14(15-6-4-3-5-7-15)12-19(24)21-10-11-23-18-13-16(20)8-9-17(18)22(2)27(23,25)26/h3-9,13-14H,10-12H2,1-2H3,(H,21,24)
InChIKeyFXBSWEBMQSFLJS-UHFFFAOYSA-N
MW391.47 g/mol
LogP2.64
Rot. Bonds6

About N-[2-(5-fluoro-1-methyl-2,2-dioxo-2λ6,1,3-benzothiadiazol-3-yl)ethyl]-3-phenylbutanamide

N-[2-(5-fluoro-1-methyl-2,2-dioxo-2λ6,1,3-benzothiadiazol-3-yl)ethyl]-3-phenylbutanamide (PubChem CID 122243963) has the molecular formula C19H22FN3O3S and a molecular weight of 391.47 g/mol. Its IUPAC name is N-[2-(5-fluoro-1-methyl-2,2-dioxo-2λ6,1,3-benzothiadiazol-3-yl)ethyl]-3-phenylbutanamide.

Molecular Properties

Compound NameN-[2-(5-fluoro-1-methyl-2,2-dioxo-2λ6,1,3-benzothiadiazol-3-yl)ethyl]-3-phenylbutanamide
PubChem CID122243963
Molecular FormulaC19H22FN3O3S
Molecular Weight391.47 g/mol
Exact Mass391.14
IUPAC NameN-[2-(5-fluoro-1-methyl-2,2-dioxo-2λ6,1,3-benzothiadiazol-3-yl)ethyl]-3-phenylbutanamide
SMILESCC(CC(=O)NCCN1c2cc(F)ccc2N(C)S1(=O)=O)c1ccccc1
InChIInChI=1S/C19H22FN3O3S/c1-14(15-6-4-3-5-7-15)12-19(24)21-10-11-23-18-13-16(20)8-9-17(18)22(2)27(23,25)26/h3-9,13-14H,10-12H2,1-2H3,(H,21,24)
InChIKeyFXBSWEBMQSFLJS-UHFFFAOYSA-N
XLogP2.64
TPSA69.72 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500391.47
LogP ≤ 52.64
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of N-[2-(5-fluoro-1-methyl-2,2-dioxo-2λ6,1,3-benzothiadiazol-3-yl)ethyl]-3-phenylbutanamide?
The IUPAC name of N-[2-(5-fluoro-1-methyl-2,2-dioxo-2λ6,1,3-benzothiadiazol-3-yl)ethyl]-3-phenylbutanamide (CID 122243963) is N-[2-(5-fluoro-1-methyl-2,2-dioxo-2λ6,1,3-benzothiadiazol-3-yl)ethyl]-3-phenylbutanamide.
What is the SMILES notation for N-[2-(5-fluoro-1-methyl-2,2-dioxo-2λ6,1,3-benzothiadiazol-3-yl)ethyl]-3-phenylbutanamide?
The canonical SMILES for N-[2-(5-fluoro-1-methyl-2,2-dioxo-2λ6,1,3-benzothiadiazol-3-yl)ethyl]-3-phenylbutanamide is CC(CC(=O)NCCN1c2cc(F)ccc2N(C)S1(=O)=O)c1ccccc1.
What is the InChIKey of N-[2-(5-fluoro-1-methyl-2,2-dioxo-2λ6,1,3-benzothiadiazol-3-yl)ethyl]-3-phenylbutanamide?
The InChIKey is FXBSWEBMQSFLJS-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H22FN3O3S/c1-14(15-6-4-3-5-7-15)12-19(24)21-10-11-23-18-13-16(20)8-9-17(18)22(2)27(23,25)26/h3-9,13-14H,10-12H2,1-2H3,(H,21,24).
What are the key properties of N-[2-(5-fluoro-1-methyl-2,2-dioxo-2λ6,1,3-benzothiadiazol-3-yl)ethyl]-3-phenylbutanamide?
N-[2-(5-fluoro-1-methyl-2,2-dioxo-2λ6,1,3-benzothiadiazol-3-yl)ethyl]-3-phenylbutanamide has a molecular weight of 391.47 g/mol, XLogP of 2.64, 6 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-[2-(5-fluoro-1-methyl-2,2-dioxo-2λ6,1,3-benzothiadiazol-3-yl)ethyl]-3-phenylbutanamide is sourced from PubChem (CID 122243963), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).