5-bromo-N-[2-(methanesulfonamido)ethyl]-2-nitrobenzenesulfonamide

C9H12BrN3O6S2 — CID 61016762

IUPAC5-bromo-N-[2-(methanesulfonamido)ethyl]-2-nitrobenzenesulfonamide
SMILESCS(=O)(=O)NCCNS(=O)(=O)c1cc(Br)ccc1[N+](=O)[O-]
InChIInChI=1S/C9H12BrN3O6S2/c1-20(16,17)11-4-5-12-21(18,19)9-6-7(10)2-3-8(9)13(14)15/h2-3,6,11-12H,4-5H2,1H3
InChIKeyHMJAWKXCULODRK-UHFFFAOYSA-N
MW402.25 g/mol
LogP0.18
Rot. Bonds7

About 5-bromo-N-[2-(methanesulfonamido)ethyl]-2-nitrobenzenesulfonamide

5-bromo-N-[2-(methanesulfonamido)ethyl]-2-nitrobenzenesulfonamide (PubChem CID 61016762) has the molecular formula C9H12BrN3O6S2 and a molecular weight of 402.25 g/mol. Its IUPAC name is 5-bromo-N-[2-(methanesulfonamido)ethyl]-2-nitrobenzenesulfonamide.

Molecular Properties

Compound Name5-bromo-N-[2-(methanesulfonamido)ethyl]-2-nitrobenzenesulfonamide
PubChem CID61016762
Molecular FormulaC9H12BrN3O6S2
Molecular Weight402.25 g/mol
Exact Mass400.94
IUPAC Name5-bromo-N-[2-(methanesulfonamido)ethyl]-2-nitrobenzenesulfonamide
SMILESCS(=O)(=O)NCCNS(=O)(=O)c1cc(Br)ccc1[N+](=O)[O-]
InChIInChI=1S/C9H12BrN3O6S2/c1-20(16,17)11-4-5-12-21(18,19)9-6-7(10)2-3-8(9)13(14)15/h2-3,6,11-12H,4-5H2,1H3
InChIKeyHMJAWKXCULODRK-UHFFFAOYSA-N
XLogP0.18
TPSA135.48 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500402.25
LogP ≤ 50.18
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Related Compounds

5-bromo-N-(2-hydroxyethyl)-2-nitrobenzenesulfonamide
CID 61052286
2-[(5-bromo-2-nitrophenyl)sulfonylamino]ethylurea
CID 83110096
N-(4-aminobutyl)-5-bromo-2-nitrobenzenesulfonamide;hydrochloride
CID 120583812
5-bromo-N-(4-methylsulfanylbutyl)-2-nitrobenzenesulfonamide
CID 115638728
N-(3-aminobutyl)-5-bromo-2-nitrobenzenesulfonamide;hydrochloride
CID 119972778
4-[(5-bromo-2-nitrophenyl)sulfonylamino]butanoic acid
CID 61063298
2-[(5-bromo-2-nitrophenyl)sulfonylamino]-N-propylacetamide
CID 61016948
4-bromo-2-nitro-N-[2-(propylamino)ethyl]benzenesulfonamide;hydrochloride
CID 120716331
5-bromo-N-(2-methylsulfinylpropyl)-2-nitrobenzenesulfonamide
CID 115763706
5-bromo-2-nitro-N-[2-(1,3-thiazol-2-yl)ethyl]benzenesulfonamide
CID 62196825
5-bromo-N-[(4-bromothiophen-2-yl)methyl]-2-nitrobenzenesulfonamide
CID 61069071
5-bromo-N-(cyclopentylmethyl)-2-nitrobenzenesulfonamide
CID 61016024

Frequently Asked Questions

What is the IUPAC name of 5-bromo-N-[2-(methanesulfonamido)ethyl]-2-nitrobenzenesulfonamide?
The IUPAC name of 5-bromo-N-[2-(methanesulfonamido)ethyl]-2-nitrobenzenesulfonamide (CID 61016762) is 5-bromo-N-[2-(methanesulfonamido)ethyl]-2-nitrobenzenesulfonamide.
What is the SMILES notation for 5-bromo-N-[2-(methanesulfonamido)ethyl]-2-nitrobenzenesulfonamide?
The canonical SMILES for 5-bromo-N-[2-(methanesulfonamido)ethyl]-2-nitrobenzenesulfonamide is CS(=O)(=O)NCCNS(=O)(=O)c1cc(Br)ccc1[N+](=O)[O-].
What is the InChIKey of 5-bromo-N-[2-(methanesulfonamido)ethyl]-2-nitrobenzenesulfonamide?
The InChIKey is HMJAWKXCULODRK-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H12BrN3O6S2/c1-20(16,17)11-4-5-12-21(18,19)9-6-7(10)2-3-8(9)13(14)15/h2-3,6,11-12H,4-5H2,1H3.
What are the key properties of 5-bromo-N-[2-(methanesulfonamido)ethyl]-2-nitrobenzenesulfonamide?
5-bromo-N-[2-(methanesulfonamido)ethyl]-2-nitrobenzenesulfonamide has a molecular weight of 402.25 g/mol, XLogP of 0.18, 7 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 5-bromo-N-[2-(methanesulfonamido)ethyl]-2-nitrobenzenesulfonamide is sourced from PubChem (CID 61016762), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).