4,6-bis(methylsulfonyl)benzene-1,3-diamine

C8H12N2O4S2 — CID 177497967

IUPAC4,6-bis(methylsulfonyl)benzene-1,3-diamine
SMILESCS(=O)(=O)c1cc(S(C)(=O)=O)c(N)cc1N
InChIInChI=1S/C8H12N2O4S2/c1-15(11,12)7-4-8(16(2,13)14)6(10)3-5(7)9/h3-4H,9-10H2,1-2H3
InChIKeyMPLDENXVQPYFOJ-UHFFFAOYSA-N
MW264.33 g/mol
LogP-0.34
Rot. Bonds2

About 4,6-bis(methylsulfonyl)benzene-1,3-diamine

4,6-bis(methylsulfonyl)benzene-1,3-diamine (PubChem CID 177497967) has the molecular formula C8H12N2O4S2 and a molecular weight of 264.33 g/mol. Its IUPAC name is 4,6-bis(methylsulfonyl)benzene-1,3-diamine.

Molecular Properties

Compound Name4,6-bis(methylsulfonyl)benzene-1,3-diamine
PubChem CID177497967
Molecular FormulaC8H12N2O4S2
Molecular Weight264.33 g/mol
Exact Mass264.02
IUPAC Name4,6-bis(methylsulfonyl)benzene-1,3-diamine
SMILESCS(=O)(=O)c1cc(S(C)(=O)=O)c(N)cc1N
InChIInChI=1S/C8H12N2O4S2/c1-15(11,12)7-4-8(16(2,13)14)6(10)3-5(7)9/h3-4H,9-10H2,1-2H3
InChIKeyMPLDENXVQPYFOJ-UHFFFAOYSA-N
XLogP-0.34
TPSA120.32 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds2
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500264.33
LogP ≤ 5-0.34
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

4-methylsulfonylbenzene-1,3-diamine
CID 67023137
4-bromo-5-fluoro-2-methylsulfonylaniline
CID 116736764
5-fluoro-2-methylsulfonylaniline
CID 22567345
5-bromo-2-methylsulfonylaniline;ethane
CID 145185380
4,6-diaminobenzene-1,3-disulfonate;bis(dimethylazanium)
CID 139769877
dipotassium;4,6-diaminobenzene-1,3-disulfonate
CID 139977776
3-amino-4-methylsulfonylbenzenesulfonyl fluoride
CID 44725262
(3-amino-4-methylsulfonylphenyl)boronic acid
CID 119086618
(4-amino-3-methylsulfonylphenyl)boronic acid
CID 140871634
(1R)-1-(3-amino-4-methylsulfonylphenyl)ethanol
CID 124908033
3-amino-N-methyl-4-methylsulfonylbenzenesulfonamide
CID 67169234
2-fluoro-5-methyl-4-methylsulfonylaniline
CID 141321054

Frequently Asked Questions

What is the IUPAC name of 4,6-bis(methylsulfonyl)benzene-1,3-diamine?
The IUPAC name of 4,6-bis(methylsulfonyl)benzene-1,3-diamine (CID 177497967) is 4,6-bis(methylsulfonyl)benzene-1,3-diamine.
What is the SMILES notation for 4,6-bis(methylsulfonyl)benzene-1,3-diamine?
The canonical SMILES for 4,6-bis(methylsulfonyl)benzene-1,3-diamine is CS(=O)(=O)c1cc(S(C)(=O)=O)c(N)cc1N.
What is the InChIKey of 4,6-bis(methylsulfonyl)benzene-1,3-diamine?
The InChIKey is MPLDENXVQPYFOJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H12N2O4S2/c1-15(11,12)7-4-8(16(2,13)14)6(10)3-5(7)9/h3-4H,9-10H2,1-2H3.
What are the key properties of 4,6-bis(methylsulfonyl)benzene-1,3-diamine?
4,6-bis(methylsulfonyl)benzene-1,3-diamine has a molecular weight of 264.33 g/mol, XLogP of -0.34, 2 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 4,6-bis(methylsulfonyl)benzene-1,3-diamine is sourced from PubChem (CID 177497967), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).