N',N'-dimethyl-N-(4-methylsulfonyl-1,3-benzothiazol-2-yl)ethane-1,2-diamine;hydrochloride

C12H18ClN3O2S2 — CID 71779017

IUPACN',N'-dimethyl-N-(4-methylsulfonyl-1,3-benzothiazol-2-yl)ethane-1,2-diamine;hydrochloride
SMILESCN(C)CCNc1nc2c(S(C)(=O)=O)cccc2s1.Cl
InChIInChI=1S/C12H17N3O2S2.ClH/c1-15(2)8-7-13-12-14-11-9(18-12)5-4-6-10(11)19(3,16)17;/h4-6H,7-8H2,1-3H3,(H,13,14);1H
InChIKeyFYWFGOPNZRIJFE-UHFFFAOYSA-N
MW335.88 g/mol
LogP2.10
Rot. Bonds5

About N',N'-dimethyl-N-(4-methylsulfonyl-1,3-benzothiazol-2-yl)ethane-1,2-diamine;hydrochloride

N',N'-dimethyl-N-(4-methylsulfonyl-1,3-benzothiazol-2-yl)ethane-1,2-diamine;hydrochloride (PubChem CID 71779017) has the molecular formula C12H18ClN3O2S2 and a molecular weight of 335.88 g/mol. Its IUPAC name is N',N'-dimethyl-N-(4-methylsulfonyl-1,3-benzothiazol-2-yl)ethane-1,2-diamine;hydrochloride.

Molecular Properties

Compound NameN',N'-dimethyl-N-(4-methylsulfonyl-1,3-benzothiazol-2-yl)ethane-1,2-diamine;hydrochloride
PubChem CID71779017
Molecular FormulaC12H18ClN3O2S2
Molecular Weight335.88 g/mol
Exact Mass335.05
IUPAC NameN',N'-dimethyl-N-(4-methylsulfonyl-1,3-benzothiazol-2-yl)ethane-1,2-diamine;hydrochloride
SMILESCN(C)CCNc1nc2c(S(C)(=O)=O)cccc2s1.Cl
InChIInChI=1S/C12H17N3O2S2.ClH/c1-15(2)8-7-13-12-14-11-9(18-12)5-4-6-10(11)19(3,16)17;/h4-6H,7-8H2,1-3H3,(H,13,14);1H
InChIKeyFYWFGOPNZRIJFE-UHFFFAOYSA-N
XLogP2.10
TPSA62.30 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500335.88
LogP ≤ 52.10
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of N',N'-dimethyl-N-(4-methylsulfonyl-1,3-benzothiazol-2-yl)ethane-1,2-diamine;hydrochloride?
The IUPAC name of N',N'-dimethyl-N-(4-methylsulfonyl-1,3-benzothiazol-2-yl)ethane-1,2-diamine;hydrochloride (CID 71779017) is N',N'-dimethyl-N-(4-methylsulfonyl-1,3-benzothiazol-2-yl)ethane-1,2-diamine;hydrochloride.
What is the SMILES notation for N',N'-dimethyl-N-(4-methylsulfonyl-1,3-benzothiazol-2-yl)ethane-1,2-diamine;hydrochloride?
The canonical SMILES for N',N'-dimethyl-N-(4-methylsulfonyl-1,3-benzothiazol-2-yl)ethane-1,2-diamine;hydrochloride is CN(C)CCNc1nc2c(S(C)(=O)=O)cccc2s1.Cl.
What is the InChIKey of N',N'-dimethyl-N-(4-methylsulfonyl-1,3-benzothiazol-2-yl)ethane-1,2-diamine;hydrochloride?
The InChIKey is FYWFGOPNZRIJFE-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H17N3O2S2.ClH/c1-15(2)8-7-13-12-14-11-9(18-12)5-4-6-10(11)19(3,16)17;/h4-6H,7-8H2,1-3H3,(H,13,14);1H.
What are the key properties of N',N'-dimethyl-N-(4-methylsulfonyl-1,3-benzothiazol-2-yl)ethane-1,2-diamine;hydrochloride?
N',N'-dimethyl-N-(4-methylsulfonyl-1,3-benzothiazol-2-yl)ethane-1,2-diamine;hydrochloride has a molecular weight of 335.88 g/mol, XLogP of 2.10, 5 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N',N'-dimethyl-N-(4-methylsulfonyl-1,3-benzothiazol-2-yl)ethane-1,2-diamine;hydrochloride is sourced from PubChem (CID 71779017), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).