2-bromo-1-N-methyl-1-N-(2-methylsulfonylethyl)benzene-1,4-diamine

C10H15BrN2O2S — CID 79850896

IUPAC2-bromo-1-N-methyl-1-N-(2-methylsulfonylethyl)benzene-1,4-diamine
SMILESCN(CCS(C)(=O)=O)c1ccc(N)cc1Br
InChIInChI=1S/C10H15BrN2O2S/c1-13(5-6-16(2,14)15)10-4-3-8(12)7-9(10)11/h3-4,7H,5-6,12H2,1-2H3
InChIKeyAQBISYKDNCPCKB-UHFFFAOYSA-N
MW307.21 g/mol
LogP1.51
Rot. Bonds4

About 2-bromo-1-N-methyl-1-N-(2-methylsulfonylethyl)benzene-1,4-diamine

2-bromo-1-N-methyl-1-N-(2-methylsulfonylethyl)benzene-1,4-diamine (PubChem CID 79850896) has the molecular formula C10H15BrN2O2S and a molecular weight of 307.21 g/mol. Its IUPAC name is 2-bromo-1-N-methyl-1-N-(2-methylsulfonylethyl)benzene-1,4-diamine.

Molecular Properties

Compound Name2-bromo-1-N-methyl-1-N-(2-methylsulfonylethyl)benzene-1,4-diamine
PubChem CID79850896
Molecular FormulaC10H15BrN2O2S
Molecular Weight307.21 g/mol
Exact Mass306.00
IUPAC Name2-bromo-1-N-methyl-1-N-(2-methylsulfonylethyl)benzene-1,4-diamine
SMILESCN(CCS(C)(=O)=O)c1ccc(N)cc1Br
InChIInChI=1S/C10H15BrN2O2S/c1-13(5-6-16(2,14)15)10-4-3-8(12)7-9(10)11/h3-4,7H,5-6,12H2,1-2H3
InChIKeyAQBISYKDNCPCKB-UHFFFAOYSA-N
XLogP1.51
TPSA63.40 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500307.21
LogP ≤ 51.51
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'anil_di_alk_A(478)', 'substructure': 'N/A'}, {'alert_name': 'aniline', 'substructure': 'N/A'}

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Related Compounds

5-amino-2-[methyl(2-methylsulfonylethyl)amino]benzoic acid
CID 63116676
2-bromo-1-N-[3-(dimethylamino)propyl]-1-N-methylbenzene-1,4-diamine
CID 63693227
4-bromo-2-N-methyl-2-N-(2-methylsulfonylethyl)benzene-1,2-diamine
CID 79849633
methyl 5-amino-2-[methyl(2-methylsulfonylethyl)amino]benzoate
CID 79864888
2-amino-4-bromo-5-[methyl(2-methylsulfonylethyl)amino]benzamide
CID 114278338
4-iodo-1-N-methyl-1-N-(2-methylsulfonylethyl)benzene-1,2-diamine
CID 79849719
2-bromo-1-N-methyl-1-N-(2-propan-2-yloxyethyl)benzene-1,4-diamine
CID 81059262
5-amino-2-methyl-3-[methyl(2-methylsulfonylethyl)amino]benzenesulfonamide
CID 79905154
3-amino-4-[methyl(2-methylsulfonylethyl)amino]benzonitrile
CID 79850532
N-(4-amino-2-bromophenyl)-2-methylsulfonylethanesulfonamide
CID 63245426
2-(bromomethyl)-4-chloro-N-methyl-N-(2-methylsulfonylethyl)aniline
CID 107084510
4-(bromomethyl)-2-chloro-N-methyl-N-(2-methylsulfonylethyl)aniline
CID 107084497

Frequently Asked Questions

What is the IUPAC name of 2-bromo-1-N-methyl-1-N-(2-methylsulfonylethyl)benzene-1,4-diamine?
The IUPAC name of 2-bromo-1-N-methyl-1-N-(2-methylsulfonylethyl)benzene-1,4-diamine (CID 79850896) is 2-bromo-1-N-methyl-1-N-(2-methylsulfonylethyl)benzene-1,4-diamine.
What is the SMILES notation for 2-bromo-1-N-methyl-1-N-(2-methylsulfonylethyl)benzene-1,4-diamine?
The canonical SMILES for 2-bromo-1-N-methyl-1-N-(2-methylsulfonylethyl)benzene-1,4-diamine is CN(CCS(C)(=O)=O)c1ccc(N)cc1Br.
What is the InChIKey of 2-bromo-1-N-methyl-1-N-(2-methylsulfonylethyl)benzene-1,4-diamine?
The InChIKey is AQBISYKDNCPCKB-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H15BrN2O2S/c1-13(5-6-16(2,14)15)10-4-3-8(12)7-9(10)11/h3-4,7H,5-6,12H2,1-2H3.
What are the key properties of 2-bromo-1-N-methyl-1-N-(2-methylsulfonylethyl)benzene-1,4-diamine?
2-bromo-1-N-methyl-1-N-(2-methylsulfonylethyl)benzene-1,4-diamine has a molecular weight of 307.21 g/mol, XLogP of 1.51, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-bromo-1-N-methyl-1-N-(2-methylsulfonylethyl)benzene-1,4-diamine is sourced from PubChem (CID 79850896), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).