2-amino-3-bromo-N-(3-methoxypropyl)-5-nitrobenzenesulfonamide

C10H14BrN3O5S — CID 54201311

IUPAC2-amino-3-bromo-N-(3-methoxypropyl)-5-nitrobenzenesulfonamide
SMILESCOCCCNS(=O)(=O)c1cc([N+](=O)[O-])cc(Br)c1N
InChIInChI=1S/C10H14BrN3O5S/c1-19-4-2-3-13-20(17,18)9-6-7(14(15)16)5-8(11)10(9)12/h5-6,13H,2-4,12H2,1H3
InChIKeyPPLKLNWPKPFQBG-UHFFFAOYSA-N
MW368.21 g/mol
LogP1.25
Rot. Bonds7

About 2-amino-3-bromo-N-(3-methoxypropyl)-5-nitrobenzenesulfonamide

2-amino-3-bromo-N-(3-methoxypropyl)-5-nitrobenzenesulfonamide (PubChem CID 54201311) has the molecular formula C10H14BrN3O5S and a molecular weight of 368.21 g/mol. Its IUPAC name is 2-amino-3-bromo-N-(3-methoxypropyl)-5-nitrobenzenesulfonamide.

Molecular Properties

Compound Name2-amino-3-bromo-N-(3-methoxypropyl)-5-nitrobenzenesulfonamide
PubChem CID54201311
Molecular FormulaC10H14BrN3O5S
Molecular Weight368.21 g/mol
Exact Mass366.98
IUPAC Name2-amino-3-bromo-N-(3-methoxypropyl)-5-nitrobenzenesulfonamide
SMILESCOCCCNS(=O)(=O)c1cc([N+](=O)[O-])cc(Br)c1N
InChIInChI=1S/C10H14BrN3O5S/c1-19-4-2-3-13-20(17,18)9-6-7(14(15)16)5-8(11)10(9)12/h5-6,13H,2-4,12H2,1H3
InChIKeyPPLKLNWPKPFQBG-UHFFFAOYSA-N
XLogP1.25
TPSA124.56 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500368.21
LogP ≤ 51.25
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

2-chloro-N-(4-methoxybutyl)-5-nitrobenzenesulfonamide
CID 61073515
N-(4-methoxybutyl)-2-(methylamino)-5-nitrobenzenesulfonamide
CID 62158578
3-amino-N-(3-methoxypropyl)-2-nitrobenzenesulfonamide
CID 112675302
3-amino-4-bromo-N-(3-methoxypropyl)benzenesulfonamide
CID 113288285
N-(4-methoxybutyl)-2-(methylamino)-4-nitrobenzenesulfonamide
CID 62158579
3-amino-2-bromo-5-chloro-N-(3-methoxypropyl)benzenesulfonamide
CID 55152906
2-amino-N-(3-methoxypropyl)-4,5-dimethylbenzenesulfonamide
CID 43153258
4-(ethylamino)-N-(3-methoxypropyl)-2-nitrobenzenesulfonamide
CID 62145300
4-bromo-N-(3-methoxypropyl)benzenesulfonamide
CID 4619228
2-bromo-6-methoxy-4-nitroaniline
CID 7099118
N-(3-methoxypropyl)-3-nitro-5-sulfamoylbenzamide
CID 65375776
2-amino-N-[3-(dimethylamino)propyl]-5-nitrobenzenesulfonamide
CID 23322298

Frequently Asked Questions

What is the IUPAC name of 2-amino-3-bromo-N-(3-methoxypropyl)-5-nitrobenzenesulfonamide?
The IUPAC name of 2-amino-3-bromo-N-(3-methoxypropyl)-5-nitrobenzenesulfonamide (CID 54201311) is 2-amino-3-bromo-N-(3-methoxypropyl)-5-nitrobenzenesulfonamide.
What is the SMILES notation for 2-amino-3-bromo-N-(3-methoxypropyl)-5-nitrobenzenesulfonamide?
The canonical SMILES for 2-amino-3-bromo-N-(3-methoxypropyl)-5-nitrobenzenesulfonamide is COCCCNS(=O)(=O)c1cc([N+](=O)[O-])cc(Br)c1N.
What is the InChIKey of 2-amino-3-bromo-N-(3-methoxypropyl)-5-nitrobenzenesulfonamide?
The InChIKey is PPLKLNWPKPFQBG-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H14BrN3O5S/c1-19-4-2-3-13-20(17,18)9-6-7(14(15)16)5-8(11)10(9)12/h5-6,13H,2-4,12H2,1H3.
What are the key properties of 2-amino-3-bromo-N-(3-methoxypropyl)-5-nitrobenzenesulfonamide?
2-amino-3-bromo-N-(3-methoxypropyl)-5-nitrobenzenesulfonamide has a molecular weight of 368.21 g/mol, XLogP of 1.25, 7 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-amino-3-bromo-N-(3-methoxypropyl)-5-nitrobenzenesulfonamide is sourced from PubChem (CID 54201311), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).