N-[3-[3-(2,4-difluorophenyl)-2,2-dioxo-2λ6,1,3-benzothiadiazol-1-yl]propyl]cyclopropanamine;hydrochloride

C18H20ClF2N3O2S — CID 69248628

IUPACN-[3-[3-(2,4-difluorophenyl)-2,2-dioxo-2λ6,1,3-benzothiadiazol-1-yl]propyl]cyclopropanamine;hydrochloride
SMILESCl.O=S1(=O)N(CCCNC2CC2)c2ccccc2N1c1ccc(F)cc1F
InChIInChI=1S/C18H19F2N3O2S.ClH/c19-13-6-9-16(15(20)12-13)23-18-5-2-1-4-17(18)22(26(23,24)25)11-3-10-21-14-7-8-14;/h1-2,4-6,9,12,14,21H,3,7-8,10-11H2;1H
InChIKeyCNMLPFITMVSJFP-UHFFFAOYSA-N
MW415.89 g/mol
LogP3.73
Rot. Bonds6

About N-[3-[3-(2,4-difluorophenyl)-2,2-dioxo-2λ6,1,3-benzothiadiazol-1-yl]propyl]cyclopropanamine;hydrochloride

N-[3-[3-(2,4-difluorophenyl)-2,2-dioxo-2λ6,1,3-benzothiadiazol-1-yl]propyl]cyclopropanamine;hydrochloride (PubChem CID 69248628) has the molecular formula C18H20ClF2N3O2S and a molecular weight of 415.89 g/mol. Its IUPAC name is N-[3-[3-(2,4-difluorophenyl)-2,2-dioxo-2λ6,1,3-benzothiadiazol-1-yl]propyl]cyclopropanamine;hydrochloride.

Molecular Properties

Compound NameN-[3-[3-(2,4-difluorophenyl)-2,2-dioxo-2λ6,1,3-benzothiadiazol-1-yl]propyl]cyclopropanamine;hydrochloride
PubChem CID69248628
Molecular FormulaC18H20ClF2N3O2S
Molecular Weight415.89 g/mol
Exact Mass415.09
IUPAC NameN-[3-[3-(2,4-difluorophenyl)-2,2-dioxo-2λ6,1,3-benzothiadiazol-1-yl]propyl]cyclopropanamine;hydrochloride
SMILESCl.O=S1(=O)N(CCCNC2CC2)c2ccccc2N1c1ccc(F)cc1F
InChIInChI=1S/C18H19F2N3O2S.ClH/c19-13-6-9-16(15(20)12-13)23-18-5-2-1-4-17(18)22(26(23,24)25)11-3-10-21-14-7-8-14;/h1-2,4-6,9,12,14,21H,3,7-8,10-11H2;1H
InChIKeyCNMLPFITMVSJFP-UHFFFAOYSA-N
XLogP3.73
TPSA52.65 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500415.89
LogP ≤ 53.73
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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-[3-[3-(2,4-difluorophenyl)-2,2-dioxo-2λ6,1,3-benzothiadiazol-1-yl]propyl]cyclopropanamine;hydrochloride?
The IUPAC name of N-[3-[3-(2,4-difluorophenyl)-2,2-dioxo-2λ6,1,3-benzothiadiazol-1-yl]propyl]cyclopropanamine;hydrochloride (CID 69248628) is N-[3-[3-(2,4-difluorophenyl)-2,2-dioxo-2λ6,1,3-benzothiadiazol-1-yl]propyl]cyclopropanamine;hydrochloride.
What is the SMILES notation for N-[3-[3-(2,4-difluorophenyl)-2,2-dioxo-2λ6,1,3-benzothiadiazol-1-yl]propyl]cyclopropanamine;hydrochloride?
The canonical SMILES for N-[3-[3-(2,4-difluorophenyl)-2,2-dioxo-2λ6,1,3-benzothiadiazol-1-yl]propyl]cyclopropanamine;hydrochloride is Cl.O=S1(=O)N(CCCNC2CC2)c2ccccc2N1c1ccc(F)cc1F.
What is the InChIKey of N-[3-[3-(2,4-difluorophenyl)-2,2-dioxo-2λ6,1,3-benzothiadiazol-1-yl]propyl]cyclopropanamine;hydrochloride?
The InChIKey is CNMLPFITMVSJFP-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H19F2N3O2S.ClH/c19-13-6-9-16(15(20)12-13)23-18-5-2-1-4-17(18)22(26(23,24)25)11-3-10-21-14-7-8-14;/h1-2,4-6,9,12,14,21H,3,7-8,10-11H2;1H.
What are the key properties of N-[3-[3-(2,4-difluorophenyl)-2,2-dioxo-2λ6,1,3-benzothiadiazol-1-yl]propyl]cyclopropanamine;hydrochloride?
N-[3-[3-(2,4-difluorophenyl)-2,2-dioxo-2λ6,1,3-benzothiadiazol-1-yl]propyl]cyclopropanamine;hydrochloride has a molecular weight of 415.89 g/mol, XLogP of 3.73, 6 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-[3-[3-(2,4-difluorophenyl)-2,2-dioxo-2λ6,1,3-benzothiadiazol-1-yl]propyl]cyclopropanamine;hydrochloride is sourced from PubChem (CID 69248628), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).