1-[2-methyl-4-(trifluoromethyl)phenyl]sulfonyl-1,4-diazepane;hydrochloride

C13H18ClF3N2O2S — CID 120999360

IUPAC1-[2-methyl-4-(trifluoromethyl)phenyl]sulfonyl-1,4-diazepane;hydrochloride
SMILESCc1cc(C(F)(F)F)ccc1S(=O)(=O)N1CCCNCC1.Cl
InChIInChI=1S/C13H17F3N2O2S.ClH/c1-10-9-11(13(14,15)16)3-4-12(10)21(19,20)18-7-2-5-17-6-8-18;/h3-4,9,17H,2,5-8H2,1H3;1H
InChIKeyWUNVWJWQRLGKEG-UHFFFAOYSA-N
MW358.81 g/mol
LogP2.42
Rot. Bonds2

About 1-[2-methyl-4-(trifluoromethyl)phenyl]sulfonyl-1,4-diazepane;hydrochloride

1-[2-methyl-4-(trifluoromethyl)phenyl]sulfonyl-1,4-diazepane;hydrochloride (PubChem CID 120999360) has the molecular formula C13H18ClF3N2O2S and a molecular weight of 358.81 g/mol. Its IUPAC name is 1-[2-methyl-4-(trifluoromethyl)phenyl]sulfonyl-1,4-diazepane;hydrochloride.

Molecular Properties

Compound Name1-[2-methyl-4-(trifluoromethyl)phenyl]sulfonyl-1,4-diazepane;hydrochloride
PubChem CID120999360
Molecular FormulaC13H18ClF3N2O2S
Molecular Weight358.81 g/mol
Exact Mass358.07
IUPAC Name1-[2-methyl-4-(trifluoromethyl)phenyl]sulfonyl-1,4-diazepane;hydrochloride
SMILESCc1cc(C(F)(F)F)ccc1S(=O)(=O)N1CCCNCC1.Cl
InChIInChI=1S/C13H17F3N2O2S.ClH/c1-10-9-11(13(14,15)16)3-4-12(10)21(19,20)18-7-2-5-17-6-8-18;/h3-4,9,17H,2,5-8H2,1H3;1H
InChIKeyWUNVWJWQRLGKEG-UHFFFAOYSA-N
XLogP2.42
TPSA49.41 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500358.81
LogP ≤ 52.42
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Analyze 1-[2-methyl-4-(trifluoromethyl)phenyl]sulfonyl-1,4-diazepane;hydrochloride with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of 1-[2-methyl-4-(trifluoromethyl)phenyl]sulfonyl-1,4-diazepane;hydrochloride?
The IUPAC name of 1-[2-methyl-4-(trifluoromethyl)phenyl]sulfonyl-1,4-diazepane;hydrochloride (CID 120999360) is 1-[2-methyl-4-(trifluoromethyl)phenyl]sulfonyl-1,4-diazepane;hydrochloride.
What is the SMILES notation for 1-[2-methyl-4-(trifluoromethyl)phenyl]sulfonyl-1,4-diazepane;hydrochloride?
The canonical SMILES for 1-[2-methyl-4-(trifluoromethyl)phenyl]sulfonyl-1,4-diazepane;hydrochloride is Cc1cc(C(F)(F)F)ccc1S(=O)(=O)N1CCCNCC1.Cl.
What is the InChIKey of 1-[2-methyl-4-(trifluoromethyl)phenyl]sulfonyl-1,4-diazepane;hydrochloride?
The InChIKey is WUNVWJWQRLGKEG-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H17F3N2O2S.ClH/c1-10-9-11(13(14,15)16)3-4-12(10)21(19,20)18-7-2-5-17-6-8-18;/h3-4,9,17H,2,5-8H2,1H3;1H.
What are the key properties of 1-[2-methyl-4-(trifluoromethyl)phenyl]sulfonyl-1,4-diazepane;hydrochloride?
1-[2-methyl-4-(trifluoromethyl)phenyl]sulfonyl-1,4-diazepane;hydrochloride has a molecular weight of 358.81 g/mol, XLogP of 2.42, 2 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[2-methyl-4-(trifluoromethyl)phenyl]sulfonyl-1,4-diazepane;hydrochloride is sourced from PubChem (CID 120999360), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).