1-[4-(4-chlorophenyl)sulfonylphenyl]-6,6-dimethyl-1,3,5-triazine-2,4-diamine;hydrochloride

C17H19Cl2N5O2S — CID 3065989

IUPAC1-[4-(4-chlorophenyl)sulfonylphenyl]-6,6-dimethyl-1,3,5-triazine-2,4-diamine;hydrochloride
SMILESCC1(C)N=C(N)N=C(N)N1c1ccc(S(=O)(=O)c2ccc(Cl)cc2)cc1.Cl
InChIInChI=1S/C17H18ClN5O2S.ClH/c1-17(2)22-15(19)21-16(20)23(17)12-5-9-14(10-6-12)26(24,25)13-7-3-11(18)4-8-13;/h3-10H,1-2H3,(H4,19,20,21,22);1H
InChIKeyHFXFUFPTHUTRJB-UHFFFAOYSA-N
MW428.35 g/mol
LogP2.78
Rot. Bonds3

About 1-[4-(4-chlorophenyl)sulfonylphenyl]-6,6-dimethyl-1,3,5-triazine-2,4-diamine;hydrochloride

1-[4-(4-chlorophenyl)sulfonylphenyl]-6,6-dimethyl-1,3,5-triazine-2,4-diamine;hydrochloride (PubChem CID 3065989) has the molecular formula C17H19Cl2N5O2S and a molecular weight of 428.35 g/mol. Its IUPAC name is 1-[4-(4-chlorophenyl)sulfonylphenyl]-6,6-dimethyl-1,3,5-triazine-2,4-diamine;hydrochloride.

Molecular Properties

Compound Name1-[4-(4-chlorophenyl)sulfonylphenyl]-6,6-dimethyl-1,3,5-triazine-2,4-diamine;hydrochloride
PubChem CID3065989
Molecular FormulaC17H19Cl2N5O2S
Molecular Weight428.35 g/mol
Exact Mass427.06
IUPAC Name1-[4-(4-chlorophenyl)sulfonylphenyl]-6,6-dimethyl-1,3,5-triazine-2,4-diamine;hydrochloride
SMILESCC1(C)N=C(N)N=C(N)N1c1ccc(S(=O)(=O)c2ccc(Cl)cc2)cc1.Cl
InChIInChI=1S/C17H18ClN5O2S.ClH/c1-17(2)22-15(19)21-16(20)23(17)12-5-9-14(10-6-12)26(24,25)13-7-3-11(18)4-8-13;/h3-10H,1-2H3,(H4,19,20,21,22);1H
InChIKeyHFXFUFPTHUTRJB-UHFFFAOYSA-N
XLogP2.78
TPSA114.14 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds3
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500428.35
LogP ≤ 52.78
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

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Related Compounds

Guanidine, N'-(2-chloro-5-(methylthio)phenyl)-N-methyl-N-(3-((R)-methylsulfinyl)phenyl)-
CID 9842186
Guanidine, N-[4-[(4-chlorophenyl)thio]phenyl]-N'-ethyl-
CID 11381211
2-(2-Chloro-5-methylsulfinylphenyl)-1-methyl-1-(3-methylsulfanylphenyl)guanidine;hydrochloride
CID 45265608
1,3,5-Triazine-2,4-diamine, 1,1'-(thiodi-4,1-phenylene)bis(1,6-dihydro-6,6-dimethyl-, hydrochloride, hydrate (1:2:2)
CID 205892
Cycloguanide phenylsulfone
CID 161260
Lapdap
CID 9915131
6,6-Dimethyl-1-(4-methylsulfonylphenyl)-1,3,5-triazine-2,4-diamine
CID 409216
N''-(2-Chloro-5-methanesulfinyl-phenyl)-N-(3-methanesulfinyl-phenyl)-N-methyl-guanidine
CID 44364816
1,3,5-Triazine-2,4-diamine, 1-(4-(ethylsulfonyl)phenyl)-1,6-dihydro-6,6-dimethyl-
CID 409218
Cns-5788
CID 9907264
Guanidine, ((p-chlorophenyl)sulfonyl)phenylamidino-
CID 215634
Guanidine, ((p-chlorophenyl)sulfonyl)phenylcarbamoyl-
CID 215637

Frequently Asked Questions

What is the IUPAC name of 1-[4-(4-chlorophenyl)sulfonylphenyl]-6,6-dimethyl-1,3,5-triazine-2,4-diamine;hydrochloride?
The IUPAC name of 1-[4-(4-chlorophenyl)sulfonylphenyl]-6,6-dimethyl-1,3,5-triazine-2,4-diamine;hydrochloride (CID 3065989) is 1-[4-(4-chlorophenyl)sulfonylphenyl]-6,6-dimethyl-1,3,5-triazine-2,4-diamine;hydrochloride.
What is the SMILES notation for 1-[4-(4-chlorophenyl)sulfonylphenyl]-6,6-dimethyl-1,3,5-triazine-2,4-diamine;hydrochloride?
The canonical SMILES for 1-[4-(4-chlorophenyl)sulfonylphenyl]-6,6-dimethyl-1,3,5-triazine-2,4-diamine;hydrochloride is CC1(C)N=C(N)N=C(N)N1c1ccc(S(=O)(=O)c2ccc(Cl)cc2)cc1.Cl.
What is the InChIKey of 1-[4-(4-chlorophenyl)sulfonylphenyl]-6,6-dimethyl-1,3,5-triazine-2,4-diamine;hydrochloride?
The InChIKey is HFXFUFPTHUTRJB-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H18ClN5O2S.ClH/c1-17(2)22-15(19)21-16(20)23(17)12-5-9-14(10-6-12)26(24,25)13-7-3-11(18)4-8-13;/h3-10H,1-2H3,(H4,19,20,21,22);1H.
What are the key properties of 1-[4-(4-chlorophenyl)sulfonylphenyl]-6,6-dimethyl-1,3,5-triazine-2,4-diamine;hydrochloride?
1-[4-(4-chlorophenyl)sulfonylphenyl]-6,6-dimethyl-1,3,5-triazine-2,4-diamine;hydrochloride has a molecular weight of 428.35 g/mol, XLogP of 2.78, 3 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[4-(4-chlorophenyl)sulfonylphenyl]-6,6-dimethyl-1,3,5-triazine-2,4-diamine;hydrochloride is sourced from PubChem (CID 3065989), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).