N-(4-amino-2-bromophenyl)-2-methylsulfonylethanesulfonamide

C9H13BrN2O4S2 — CID 63245426

IUPACN-(4-amino-2-bromophenyl)-2-methylsulfonylethanesulfonamide
SMILESCS(=O)(=O)CCS(=O)(=O)Nc1ccc(N)cc1Br
InChIInChI=1S/C9H13BrN2O4S2/c1-17(13,14)4-5-18(15,16)12-9-3-2-7(11)6-8(9)10/h2-3,6,12H,4-5,11H2,1H3
InChIKeyDHIYTNBCAUMVSI-UHFFFAOYSA-N
MW357.25 g/mol
LogP0.82
Rot. Bonds5

About N-(4-amino-2-bromophenyl)-2-methylsulfonylethanesulfonamide

N-(4-amino-2-bromophenyl)-2-methylsulfonylethanesulfonamide (PubChem CID 63245426) has the molecular formula C9H13BrN2O4S2 and a molecular weight of 357.25 g/mol. Its IUPAC name is N-(4-amino-2-bromophenyl)-2-methylsulfonylethanesulfonamide.

Molecular Properties

Compound NameN-(4-amino-2-bromophenyl)-2-methylsulfonylethanesulfonamide
PubChem CID63245426
Molecular FormulaC9H13BrN2O4S2
Molecular Weight357.25 g/mol
Exact Mass355.95
IUPAC NameN-(4-amino-2-bromophenyl)-2-methylsulfonylethanesulfonamide
SMILESCS(=O)(=O)CCS(=O)(=O)Nc1ccc(N)cc1Br
InChIInChI=1S/C9H13BrN2O4S2/c1-17(13,14)4-5-18(15,16)12-9-3-2-7(11)6-8(9)10/h2-3,6,12H,4-5,11H2,1H3
InChIKeyDHIYTNBCAUMVSI-UHFFFAOYSA-N
XLogP0.82
TPSA106.33 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500357.25
LogP ≤ 50.82
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

N-(4-amino-2-bromophenyl)methanesulfonamide;hydrochloride
CID 155858477
N-(3-amino-4-bromophenyl)-2-methylsulfonylethanesulfonamide
CID 79768205
N-(2-amino-4-fluorophenyl)-2-methylsulfonylethanesulfonamide
CID 63245465
3-chloro-4-(2-methylsulfonylethylsulfonylamino)benzenecarbothioamide
CID 107808692
2-bromo-1-N-methyl-1-N-(2-methylsulfonylethyl)benzene-1,4-diamine
CID 79850896
N-[3-(4-amino-2-bromoanilino)propyl]methanesulfonamide
CID 106333784
N-(5-amino-2-methylphenyl)-1-methylsulfonylmethanesulfonamide
CID 82839900
3-amino-N-(2-bromo-4-chlorophenyl)propane-1-sulfonamide
CID 81263929
4-amino-N-(2,4-dibromophenyl)butane-1-sulfonamide
CID 106003329
N-(2-fluoro-4-hydroxyphenyl)-2-methylsulfonylethanesulfonamide
CID 64787480
N-(4-amino-2-bromophenyl)-1,1-dioxothiane-4-sulfonamide
CID 62084935
N-(4-amino-2-bromophenyl)-5-bromo-4-methylthiophene-2-sulfonamide
CID 79988514

Frequently Asked Questions

What is the IUPAC name of N-(4-amino-2-bromophenyl)-2-methylsulfonylethanesulfonamide?
The IUPAC name of N-(4-amino-2-bromophenyl)-2-methylsulfonylethanesulfonamide (CID 63245426) is N-(4-amino-2-bromophenyl)-2-methylsulfonylethanesulfonamide.
What is the SMILES notation for N-(4-amino-2-bromophenyl)-2-methylsulfonylethanesulfonamide?
The canonical SMILES for N-(4-amino-2-bromophenyl)-2-methylsulfonylethanesulfonamide is CS(=O)(=O)CCS(=O)(=O)Nc1ccc(N)cc1Br.
What is the InChIKey of N-(4-amino-2-bromophenyl)-2-methylsulfonylethanesulfonamide?
The InChIKey is DHIYTNBCAUMVSI-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H13BrN2O4S2/c1-17(13,14)4-5-18(15,16)12-9-3-2-7(11)6-8(9)10/h2-3,6,12H,4-5,11H2,1H3.
What are the key properties of N-(4-amino-2-bromophenyl)-2-methylsulfonylethanesulfonamide?
N-(4-amino-2-bromophenyl)-2-methylsulfonylethanesulfonamide has a molecular weight of 357.25 g/mol, XLogP of 0.82, 5 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-(4-amino-2-bromophenyl)-2-methylsulfonylethanesulfonamide is sourced from PubChem (CID 63245426), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).