5-bromo-N-[(4-bromothiophen-2-yl)methyl]-2-nitrobenzenesulfonamide

C11H8Br2N2O4S2 — CID 61069071

IUPAC5-bromo-N-[(4-bromothiophen-2-yl)methyl]-2-nitrobenzenesulfonamide
SMILESO=[N+]([O-])c1ccc(Br)cc1S(=O)(=O)NCc1cc(Br)cs1
InChIInChI=1S/C11H8Br2N2O4S2/c12-7-1-2-10(15(16)17)11(4-7)21(18,19)14-5-9-3-8(13)6-20-9/h1-4,6,14H,5H2
InChIKeyVXRILRNXUYMNHJ-UHFFFAOYSA-N
MW456.14 g/mol
LogP3.66
Rot. Bonds5

About 5-bromo-N-[(4-bromothiophen-2-yl)methyl]-2-nitrobenzenesulfonamide

5-bromo-N-[(4-bromothiophen-2-yl)methyl]-2-nitrobenzenesulfonamide (PubChem CID 61069071) has the molecular formula C11H8Br2N2O4S2 and a molecular weight of 456.14 g/mol. Its IUPAC name is 5-bromo-N-[(4-bromothiophen-2-yl)methyl]-2-nitrobenzenesulfonamide.

Molecular Properties

Compound Name5-bromo-N-[(4-bromothiophen-2-yl)methyl]-2-nitrobenzenesulfonamide
PubChem CID61069071
Molecular FormulaC11H8Br2N2O4S2
Molecular Weight456.14 g/mol
Exact Mass453.83
IUPAC Name5-bromo-N-[(4-bromothiophen-2-yl)methyl]-2-nitrobenzenesulfonamide
SMILESO=[N+]([O-])c1ccc(Br)cc1S(=O)(=O)NCc1cc(Br)cs1
InChIInChI=1S/C11H8Br2N2O4S2/c12-7-1-2-10(15(16)17)11(4-7)21(18,19)14-5-9-3-8(13)6-20-9/h1-4,6,14H,5H2
InChIKeyVXRILRNXUYMNHJ-UHFFFAOYSA-N
XLogP3.66
TPSA89.31 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500456.14
LogP ≤ 53.66
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

2,4-dibromo-N-[(4-bromothiophen-2-yl)methyl]benzenesulfonamide
CID 47319560
N-[(4-bromothiophen-2-yl)methyl]-2-chloro-5-nitrobenzenesulfonamide
CID 61067754
5-bromo-2-nitro-N-(1,2-oxazol-5-ylmethyl)benzenesulfonamide
CID 104600366
5-bromo-N-(2-hydroxyethyl)-2-nitrobenzenesulfonamide
CID 61052286
5-bromo-N-[2-(methanesulfonamido)ethyl]-2-nitrobenzenesulfonamide
CID 61016762
N-(4-aminobutyl)-5-bromo-2-nitrobenzenesulfonamide;hydrochloride
CID 120583812
5-bromo-2-nitro-N-[2-(1,3-thiazol-2-yl)ethyl]benzenesulfonamide
CID 62196825
5-bromo-N-(cyclopentylmethyl)-2-nitrobenzenesulfonamide
CID 61016024
2-[(5-bromo-2-nitrophenyl)sulfonylamino]ethylurea
CID 83110096
4-[(5-bromo-2-nitrophenyl)sulfonylamino]butanoic acid
CID 61063298
5-bromo-2-nitro-N-(oxolan-3-ylmethyl)benzenesulfonamide
CID 61047560
N-(3-aminobutyl)-5-bromo-2-nitrobenzenesulfonamide;hydrochloride
CID 119972778

Frequently Asked Questions

What is the IUPAC name of 5-bromo-N-[(4-bromothiophen-2-yl)methyl]-2-nitrobenzenesulfonamide?
The IUPAC name of 5-bromo-N-[(4-bromothiophen-2-yl)methyl]-2-nitrobenzenesulfonamide (CID 61069071) is 5-bromo-N-[(4-bromothiophen-2-yl)methyl]-2-nitrobenzenesulfonamide.
What is the SMILES notation for 5-bromo-N-[(4-bromothiophen-2-yl)methyl]-2-nitrobenzenesulfonamide?
The canonical SMILES for 5-bromo-N-[(4-bromothiophen-2-yl)methyl]-2-nitrobenzenesulfonamide is O=[N+]([O-])c1ccc(Br)cc1S(=O)(=O)NCc1cc(Br)cs1.
What is the InChIKey of 5-bromo-N-[(4-bromothiophen-2-yl)methyl]-2-nitrobenzenesulfonamide?
The InChIKey is VXRILRNXUYMNHJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H8Br2N2O4S2/c12-7-1-2-10(15(16)17)11(4-7)21(18,19)14-5-9-3-8(13)6-20-9/h1-4,6,14H,5H2.
What are the key properties of 5-bromo-N-[(4-bromothiophen-2-yl)methyl]-2-nitrobenzenesulfonamide?
5-bromo-N-[(4-bromothiophen-2-yl)methyl]-2-nitrobenzenesulfonamide has a molecular weight of 456.14 g/mol, XLogP of 3.66, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 5-bromo-N-[(4-bromothiophen-2-yl)methyl]-2-nitrobenzenesulfonamide is sourced from PubChem (CID 61069071), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).