3-bromo-N-[2-(ethylamino)ethyl]-4-methyl-5-nitrobenzenesulfonamide

C11H16BrN3O4S — CID 119973774

IUPAC3-bromo-N-[2-(ethylamino)ethyl]-4-methyl-5-nitrobenzenesulfonamide
SMILESCCNCCNS(=O)(=O)c1cc(Br)c(C)c([N+](=O)[O-])c1
InChIInChI=1S/C11H16BrN3O4S/c1-3-13-4-5-14-20(18,19)9-6-10(12)8(2)11(7-9)15(16)17/h6-7,13-14H,3-5H2,1-2H3
InChIKeyZHADKCVCKDKYIA-UHFFFAOYSA-N
MW366.24 g/mol
LogP1.55
Rot. Bonds7

About 3-bromo-N-[2-(ethylamino)ethyl]-4-methyl-5-nitrobenzenesulfonamide

3-bromo-N-[2-(ethylamino)ethyl]-4-methyl-5-nitrobenzenesulfonamide (PubChem CID 119973774) has the molecular formula C11H16BrN3O4S and a molecular weight of 366.24 g/mol. Its IUPAC name is 3-bromo-N-[2-(ethylamino)ethyl]-4-methyl-5-nitrobenzenesulfonamide.

Molecular Properties

Compound Name3-bromo-N-[2-(ethylamino)ethyl]-4-methyl-5-nitrobenzenesulfonamide
PubChem CID119973774
Molecular FormulaC11H16BrN3O4S
Molecular Weight366.24 g/mol
Exact Mass365.00
IUPAC Name3-bromo-N-[2-(ethylamino)ethyl]-4-methyl-5-nitrobenzenesulfonamide
SMILESCCNCCNS(=O)(=O)c1cc(Br)c(C)c([N+](=O)[O-])c1
InChIInChI=1S/C11H16BrN3O4S/c1-3-13-4-5-14-20(18,19)9-6-10(12)8(2)11(7-9)15(16)17/h6-7,13-14H,3-5H2,1-2H3
InChIKeyZHADKCVCKDKYIA-UHFFFAOYSA-N
XLogP1.55
TPSA101.34 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500366.24
LogP ≤ 51.55
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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

N-[2-(ethylamino)ethyl]-3-methoxy-4-nitrobenzenesulfonamide
CID 119973555
3-bromo-4-methyl-5-nitro-N-(2-pyrrolidin-3-ylethyl)benzenesulfonamide
CID 119977230
3,4-dimethyl-N-[2-(methylamino)ethyl]-5-nitrobenzenesulfonamide
CID 62659310
N-(1-amino-2-methylpropan-2-yl)-3-bromo-4-methyl-5-nitrobenzenesulfonamide
CID 119975655
N-[2-[[2-(ethylamino)-6-methylpyrimidin-4-yl]amino]ethyl]-4-methyl-3,5-dinitrobenzenesulfonamide
CID 122325620
N-(2-amino-2-cyclopropylethyl)-3-bromo-4-methyl-5-nitrobenzenesulfonamide;hydrochloride
CID 120582360
3-bromo-4-methyl-5-nitrobenzenesulfonic acid
CID 141287889
3-bromo-4-chloro-N-[2-(ethylamino)ethyl]benzenesulfonamide;hydrochloride
CID 120708859
3-bromo-4-methyl-5-nitro-N-(pyrrolidin-2-ylmethyl)benzenesulfonamide;hydrochloride
CID 119974350
N-butyl-4-methyl-3-nitrobenzenesulfonamide
CID 2836737
3-bromo-4-methyl-5-nitro-N-(piperidin-3-ylmethyl)benzenesulfonamide;hydrochloride
CID 119968592
N-(3-iodopropyl)-3,4-dimethyl-5-nitrobenzenesulfonamide
CID 114189123

Frequently Asked Questions

What is the IUPAC name of 3-bromo-N-[2-(ethylamino)ethyl]-4-methyl-5-nitrobenzenesulfonamide?
The IUPAC name of 3-bromo-N-[2-(ethylamino)ethyl]-4-methyl-5-nitrobenzenesulfonamide (CID 119973774) is 3-bromo-N-[2-(ethylamino)ethyl]-4-methyl-5-nitrobenzenesulfonamide.
What is the SMILES notation for 3-bromo-N-[2-(ethylamino)ethyl]-4-methyl-5-nitrobenzenesulfonamide?
The canonical SMILES for 3-bromo-N-[2-(ethylamino)ethyl]-4-methyl-5-nitrobenzenesulfonamide is CCNCCNS(=O)(=O)c1cc(Br)c(C)c([N+](=O)[O-])c1.
What is the InChIKey of 3-bromo-N-[2-(ethylamino)ethyl]-4-methyl-5-nitrobenzenesulfonamide?
The InChIKey is ZHADKCVCKDKYIA-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H16BrN3O4S/c1-3-13-4-5-14-20(18,19)9-6-10(12)8(2)11(7-9)15(16)17/h6-7,13-14H,3-5H2,1-2H3.
What are the key properties of 3-bromo-N-[2-(ethylamino)ethyl]-4-methyl-5-nitrobenzenesulfonamide?
3-bromo-N-[2-(ethylamino)ethyl]-4-methyl-5-nitrobenzenesulfonamide has a molecular weight of 366.24 g/mol, XLogP of 1.55, 7 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-bromo-N-[2-(ethylamino)ethyl]-4-methyl-5-nitrobenzenesulfonamide is sourced from PubChem (CID 119973774), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).