N-[(2-chloro-6-fluorophenyl)methyl]-N-methyl-1,4-diazepane-1-sulfonamide;hydrochloride

C13H20Cl2FN3O2S — CID 120999393

IUPACN-[(2-chloro-6-fluorophenyl)methyl]-N-methyl-1,4-diazepane-1-sulfonamide;hydrochloride
SMILESCN(Cc1c(F)cccc1Cl)S(=O)(=O)N1CCCNCC1.Cl
InChIInChI=1S/C13H19ClFN3O2S.ClH/c1-17(10-11-12(14)4-2-5-13(11)15)21(19,20)18-8-3-6-16-7-9-18;/h2,4-5,16H,3,6-10H2,1H3;1H
InChIKeyJUIQNENDUHIEBN-UHFFFAOYSA-N
MW372.29 g/mol
LogP1.87
Rot. Bonds4

About N-[(2-chloro-6-fluorophenyl)methyl]-N-methyl-1,4-diazepane-1-sulfonamide;hydrochloride

N-[(2-chloro-6-fluorophenyl)methyl]-N-methyl-1,4-diazepane-1-sulfonamide;hydrochloride (PubChem CID 120999393) has the molecular formula C13H20Cl2FN3O2S and a molecular weight of 372.29 g/mol. Its IUPAC name is N-[(2-chloro-6-fluorophenyl)methyl]-N-methyl-1,4-diazepane-1-sulfonamide;hydrochloride.

Molecular Properties

Compound NameN-[(2-chloro-6-fluorophenyl)methyl]-N-methyl-1,4-diazepane-1-sulfonamide;hydrochloride
PubChem CID120999393
Molecular FormulaC13H20Cl2FN3O2S
Molecular Weight372.29 g/mol
Exact Mass371.06
IUPAC NameN-[(2-chloro-6-fluorophenyl)methyl]-N-methyl-1,4-diazepane-1-sulfonamide;hydrochloride
SMILESCN(Cc1c(F)cccc1Cl)S(=O)(=O)N1CCCNCC1.Cl
InChIInChI=1S/C13H19ClFN3O2S.ClH/c1-17(10-11-12(14)4-2-5-13(11)15)21(19,20)18-8-3-6-16-7-9-18;/h2,4-5,16H,3,6-10H2,1H3;1H
InChIKeyJUIQNENDUHIEBN-UHFFFAOYSA-N
XLogP1.87
TPSA52.65 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500372.29
LogP ≤ 51.87
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of N-[(2-chloro-6-fluorophenyl)methyl]-N-methyl-1,4-diazepane-1-sulfonamide;hydrochloride?
The IUPAC name of N-[(2-chloro-6-fluorophenyl)methyl]-N-methyl-1,4-diazepane-1-sulfonamide;hydrochloride (CID 120999393) is N-[(2-chloro-6-fluorophenyl)methyl]-N-methyl-1,4-diazepane-1-sulfonamide;hydrochloride.
What is the SMILES notation for N-[(2-chloro-6-fluorophenyl)methyl]-N-methyl-1,4-diazepane-1-sulfonamide;hydrochloride?
The canonical SMILES for N-[(2-chloro-6-fluorophenyl)methyl]-N-methyl-1,4-diazepane-1-sulfonamide;hydrochloride is CN(Cc1c(F)cccc1Cl)S(=O)(=O)N1CCCNCC1.Cl.
What is the InChIKey of N-[(2-chloro-6-fluorophenyl)methyl]-N-methyl-1,4-diazepane-1-sulfonamide;hydrochloride?
The InChIKey is JUIQNENDUHIEBN-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H19ClFN3O2S.ClH/c1-17(10-11-12(14)4-2-5-13(11)15)21(19,20)18-8-3-6-16-7-9-18;/h2,4-5,16H,3,6-10H2,1H3;1H.
What are the key properties of N-[(2-chloro-6-fluorophenyl)methyl]-N-methyl-1,4-diazepane-1-sulfonamide;hydrochloride?
N-[(2-chloro-6-fluorophenyl)methyl]-N-methyl-1,4-diazepane-1-sulfonamide;hydrochloride has a molecular weight of 372.29 g/mol, XLogP of 1.87, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(2-chloro-6-fluorophenyl)methyl]-N-methyl-1,4-diazepane-1-sulfonamide;hydrochloride is sourced from PubChem (CID 120999393), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).