N-[2-[2-[3-(2,6-difluorophenyl)-2,2-dihydroxy-2λ4,1,3-benzothiadiazol-1-yl]ethoxy]ethyl]cyclopentanamine

C21H27F2N3O3S — CID 68711067

IUPACN-[2-[2-[3-(2,6-difluorophenyl)-2,2-dihydroxy-2λ4,1,3-benzothiadiazol-1-yl]ethoxy]ethyl]cyclopentanamine
SMILESOS1(O)N(CCOCCNC2CCCC2)c2ccccc2N1c1c(F)cccc1F
InChIInChI=1S/C21H27F2N3O3S/c22-17-8-5-9-18(23)21(17)26-20-11-4-3-10-19(20)25(30(26,27)28)13-15-29-14-12-24-16-6-1-2-7-16/h3-5,8-11,16,24,27-28H,1-2,6-7,12-15H2
InChIKeyVXDSZFHUEDIXEM-UHFFFAOYSA-N
MW439.53 g/mol
LogP5.05
Rot. Bonds8

About N-[2-[2-[3-(2,6-difluorophenyl)-2,2-dihydroxy-2λ4,1,3-benzothiadiazol-1-yl]ethoxy]ethyl]cyclopentanamine

N-[2-[2-[3-(2,6-difluorophenyl)-2,2-dihydroxy-2λ4,1,3-benzothiadiazol-1-yl]ethoxy]ethyl]cyclopentanamine (PubChem CID 68711067) has the molecular formula C21H27F2N3O3S and a molecular weight of 439.53 g/mol. Its IUPAC name is N-[2-[2-[3-(2,6-difluorophenyl)-2,2-dihydroxy-2λ4,1,3-benzothiadiazol-1-yl]ethoxy]ethyl]cyclopentanamine.

Molecular Properties

Compound NameN-[2-[2-[3-(2,6-difluorophenyl)-2,2-dihydroxy-2λ4,1,3-benzothiadiazol-1-yl]ethoxy]ethyl]cyclopentanamine
PubChem CID68711067
Molecular FormulaC21H27F2N3O3S
Molecular Weight439.53 g/mol
Exact Mass439.17
IUPAC NameN-[2-[2-[3-(2,6-difluorophenyl)-2,2-dihydroxy-2λ4,1,3-benzothiadiazol-1-yl]ethoxy]ethyl]cyclopentanamine
SMILESOS1(O)N(CCOCCNC2CCCC2)c2ccccc2N1c1c(F)cccc1F
InChIInChI=1S/C21H27F2N3O3S/c22-17-8-5-9-18(23)21(17)26-20-11-4-3-10-19(20)25(30(26,27)28)13-15-29-14-12-24-16-6-1-2-7-16/h3-5,8-11,16,24,27-28H,1-2,6-7,12-15H2
InChIKeyVXDSZFHUEDIXEM-UHFFFAOYSA-N
XLogP5.05
TPSA68.20 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms30
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500439.53
LogP ≤ 55.05
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of N-[2-[2-[3-(2,6-difluorophenyl)-2,2-dihydroxy-2λ4,1,3-benzothiadiazol-1-yl]ethoxy]ethyl]cyclopentanamine?
The IUPAC name of N-[2-[2-[3-(2,6-difluorophenyl)-2,2-dihydroxy-2λ4,1,3-benzothiadiazol-1-yl]ethoxy]ethyl]cyclopentanamine (CID 68711067) is N-[2-[2-[3-(2,6-difluorophenyl)-2,2-dihydroxy-2λ4,1,3-benzothiadiazol-1-yl]ethoxy]ethyl]cyclopentanamine.
What is the SMILES notation for N-[2-[2-[3-(2,6-difluorophenyl)-2,2-dihydroxy-2λ4,1,3-benzothiadiazol-1-yl]ethoxy]ethyl]cyclopentanamine?
The canonical SMILES for N-[2-[2-[3-(2,6-difluorophenyl)-2,2-dihydroxy-2λ4,1,3-benzothiadiazol-1-yl]ethoxy]ethyl]cyclopentanamine is OS1(O)N(CCOCCNC2CCCC2)c2ccccc2N1c1c(F)cccc1F.
What is the InChIKey of N-[2-[2-[3-(2,6-difluorophenyl)-2,2-dihydroxy-2λ4,1,3-benzothiadiazol-1-yl]ethoxy]ethyl]cyclopentanamine?
The InChIKey is VXDSZFHUEDIXEM-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H27F2N3O3S/c22-17-8-5-9-18(23)21(17)26-20-11-4-3-10-19(20)25(30(26,27)28)13-15-29-14-12-24-16-6-1-2-7-16/h3-5,8-11,16,24,27-28H,1-2,6-7,12-15H2.
What are the key properties of N-[2-[2-[3-(2,6-difluorophenyl)-2,2-dihydroxy-2λ4,1,3-benzothiadiazol-1-yl]ethoxy]ethyl]cyclopentanamine?
N-[2-[2-[3-(2,6-difluorophenyl)-2,2-dihydroxy-2λ4,1,3-benzothiadiazol-1-yl]ethoxy]ethyl]cyclopentanamine has a molecular weight of 439.53 g/mol, XLogP of 5.05, 8 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-[2-[2-[3-(2,6-difluorophenyl)-2,2-dihydroxy-2λ4,1,3-benzothiadiazol-1-yl]ethoxy]ethyl]cyclopentanamine is sourced from PubChem (CID 68711067), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).