1-N-(4-bromo-2,6-dimethylphenyl)-4-methylsulfonylbenzene-1,2-diamine

C15H17BrN2O2S — CID 65467533

IUPAC1-N-(4-bromo-2,6-dimethylphenyl)-4-methylsulfonylbenzene-1,2-diamine
SMILESCc1cc(Br)cc(C)c1Nc1ccc(S(C)(=O)=O)cc1N
InChIInChI=1S/C15H17BrN2O2S/c1-9-6-11(16)7-10(2)15(9)18-14-5-4-12(8-13(14)17)21(3,19)20/h4-8,18H,17H2,1-3H3
InChIKeyZXJAZWLDRRHGBR-UHFFFAOYSA-N
MW369.28 g/mol
LogP3.80
Rot. Bonds3

About 1-N-(4-bromo-2,6-dimethylphenyl)-4-methylsulfonylbenzene-1,2-diamine

1-N-(4-bromo-2,6-dimethylphenyl)-4-methylsulfonylbenzene-1,2-diamine (PubChem CID 65467533) has the molecular formula C15H17BrN2O2S and a molecular weight of 369.28 g/mol. Its IUPAC name is 1-N-(4-bromo-2,6-dimethylphenyl)-4-methylsulfonylbenzene-1,2-diamine.

Molecular Properties

Compound Name1-N-(4-bromo-2,6-dimethylphenyl)-4-methylsulfonylbenzene-1,2-diamine
PubChem CID65467533
Molecular FormulaC15H17BrN2O2S
Molecular Weight369.28 g/mol
Exact Mass368.02
IUPAC Name1-N-(4-bromo-2,6-dimethylphenyl)-4-methylsulfonylbenzene-1,2-diamine
SMILESCc1cc(Br)cc(C)c1Nc1ccc(S(C)(=O)=O)cc1N
InChIInChI=1S/C15H17BrN2O2S/c1-9-6-11(16)7-10(2)15(9)18-14-5-4-12(8-13(14)17)21(3,19)20/h4-8,18H,17H2,1-3H3
InChIKeyZXJAZWLDRRHGBR-UHFFFAOYSA-N
XLogP3.80
TPSA72.19 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500369.28
LogP ≤ 53.80
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

4-bromo-1-N-(4-bromo-2,6-dimethylphenyl)benzene-1,2-diamine
CID 65467148
1-N-(3,5-dimethylphenyl)-4-methylsulfonylbenzene-1,2-diamine
CID 43448062
1-N-(2-bromo-4-methylphenyl)-4-methylsulfonylbenzene-1,2-diamine
CID 43448020
1-N-(5-bromo-2-chlorophenyl)-4-methylsulfonylbenzene-1,2-diamine
CID 62914121
1-N-(3,4-dichlorophenyl)-4-methylsulfonylbenzene-1,2-diamine
CID 43448039
4-methylsulfonyl-1-N-(oxan-4-yl)benzene-1,2-diamine
CID 43609787
3-N-(4-bromo-2,6-dimethylphenyl)-2-nitrobenzene-1,3-diamine
CID 80846970
4-methylsulfonyl-1-N-(1-methylsulfonylpropan-2-yl)benzene-1,2-diamine
CID 64630594
3-amino-4-(2-bromoanilino)benzenesulfonamide
CID 43330972
1-N-(2-cyclopropylpropan-2-yl)-4-methylsulfonylbenzene-1,2-diamine
CID 114110446
1-N-(4-methylcyclohexyl)-4-methylsulfonylbenzene-1,2-diamine
CID 43448004
3-amino-4-(2,4-dibromoanilino)-N-methylbenzenesulfonamide
CID 61475283

Frequently Asked Questions

What is the IUPAC name of 1-N-(4-bromo-2,6-dimethylphenyl)-4-methylsulfonylbenzene-1,2-diamine?
The IUPAC name of 1-N-(4-bromo-2,6-dimethylphenyl)-4-methylsulfonylbenzene-1,2-diamine (CID 65467533) is 1-N-(4-bromo-2,6-dimethylphenyl)-4-methylsulfonylbenzene-1,2-diamine.
What is the SMILES notation for 1-N-(4-bromo-2,6-dimethylphenyl)-4-methylsulfonylbenzene-1,2-diamine?
The canonical SMILES for 1-N-(4-bromo-2,6-dimethylphenyl)-4-methylsulfonylbenzene-1,2-diamine is Cc1cc(Br)cc(C)c1Nc1ccc(S(C)(=O)=O)cc1N.
What is the InChIKey of 1-N-(4-bromo-2,6-dimethylphenyl)-4-methylsulfonylbenzene-1,2-diamine?
The InChIKey is ZXJAZWLDRRHGBR-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H17BrN2O2S/c1-9-6-11(16)7-10(2)15(9)18-14-5-4-12(8-13(14)17)21(3,19)20/h4-8,18H,17H2,1-3H3.
What are the key properties of 1-N-(4-bromo-2,6-dimethylphenyl)-4-methylsulfonylbenzene-1,2-diamine?
1-N-(4-bromo-2,6-dimethylphenyl)-4-methylsulfonylbenzene-1,2-diamine has a molecular weight of 369.28 g/mol, XLogP of 3.80, 3 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-N-(4-bromo-2,6-dimethylphenyl)-4-methylsulfonylbenzene-1,2-diamine is sourced from PubChem (CID 65467533), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).