5-(4,5-diamino-2,3-dimethylphenyl)sulfonyl-3,4-dimethylbenzene-1,2-diamine

C16H22N4O2S — CID 150081930

IUPAC5-(4,5-diamino-2,3-dimethylphenyl)sulfonyl-3,4-dimethylbenzene-1,2-diamine
SMILESCc1c(S(=O)(=O)c2cc(N)c(N)c(C)c2C)cc(N)c(N)c1C
InChIInChI=1S/C16H22N4O2S/c1-7-9(3)15(19)11(17)5-13(7)23(21,22)14-6-12(18)16(20)10(4)8(14)2/h5-6H,17-20H2,1-4H3
InChIKeyDRLGSHMGXCIULF-UHFFFAOYSA-N
MW334.45 g/mol
LogP2.08
Rot. Bonds2

About 5-(4,5-diamino-2,3-dimethylphenyl)sulfonyl-3,4-dimethylbenzene-1,2-diamine

5-(4,5-diamino-2,3-dimethylphenyl)sulfonyl-3,4-dimethylbenzene-1,2-diamine (PubChem CID 150081930) has the molecular formula C16H22N4O2S and a molecular weight of 334.45 g/mol. Its IUPAC name is 5-(4,5-diamino-2,3-dimethylphenyl)sulfonyl-3,4-dimethylbenzene-1,2-diamine.

Molecular Properties

Compound Name5-(4,5-diamino-2,3-dimethylphenyl)sulfonyl-3,4-dimethylbenzene-1,2-diamine
PubChem CID150081930
Molecular FormulaC16H22N4O2S
Molecular Weight334.45 g/mol
Exact Mass334.15
IUPAC Name5-(4,5-diamino-2,3-dimethylphenyl)sulfonyl-3,4-dimethylbenzene-1,2-diamine
SMILESCc1c(S(=O)(=O)c2cc(N)c(N)c(C)c2C)cc(N)c(N)c1C
InChIInChI=1S/C16H22N4O2S/c1-7-9(3)15(19)11(17)5-13(7)23(21,22)14-6-12(18)16(20)10(4)8(14)2/h5-6H,17-20H2,1-4H3
InChIKeyDRLGSHMGXCIULF-UHFFFAOYSA-N
XLogP2.08
TPSA138.22 Ų
H-Bond Donors4
H-Bond Acceptors6
Rotatable Bonds2
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500334.45
LogP ≤ 52.08
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'aniline', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 5-(4,5-diamino-2,3-dimethylphenyl)sulfonyl-3,4-dimethylbenzene-1,2-diamine?
The IUPAC name of 5-(4,5-diamino-2,3-dimethylphenyl)sulfonyl-3,4-dimethylbenzene-1,2-diamine (CID 150081930) is 5-(4,5-diamino-2,3-dimethylphenyl)sulfonyl-3,4-dimethylbenzene-1,2-diamine.
What is the SMILES notation for 5-(4,5-diamino-2,3-dimethylphenyl)sulfonyl-3,4-dimethylbenzene-1,2-diamine?
The canonical SMILES for 5-(4,5-diamino-2,3-dimethylphenyl)sulfonyl-3,4-dimethylbenzene-1,2-diamine is Cc1c(S(=O)(=O)c2cc(N)c(N)c(C)c2C)cc(N)c(N)c1C.
What is the InChIKey of 5-(4,5-diamino-2,3-dimethylphenyl)sulfonyl-3,4-dimethylbenzene-1,2-diamine?
The InChIKey is DRLGSHMGXCIULF-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H22N4O2S/c1-7-9(3)15(19)11(17)5-13(7)23(21,22)14-6-12(18)16(20)10(4)8(14)2/h5-6H,17-20H2,1-4H3.
What are the key properties of 5-(4,5-diamino-2,3-dimethylphenyl)sulfonyl-3,4-dimethylbenzene-1,2-diamine?
5-(4,5-diamino-2,3-dimethylphenyl)sulfonyl-3,4-dimethylbenzene-1,2-diamine has a molecular weight of 334.45 g/mol, XLogP of 2.08, 2 rotatable bonds, 4 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 5-(4,5-diamino-2,3-dimethylphenyl)sulfonyl-3,4-dimethylbenzene-1,2-diamine is sourced from PubChem (CID 150081930), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).