4-bromo-2-nitro-N-[2-(propylamino)ethyl]benzenesulfonamide;hydrochloride

C11H17BrClN3O4S — CID 120716331

IUPAC4-bromo-2-nitro-N-[2-(propylamino)ethyl]benzenesulfonamide;hydrochloride
SMILESCCCNCCNS(=O)(=O)c1ccc(Br)cc1[N+](=O)[O-].Cl
InChIInChI=1S/C11H16BrN3O4S.ClH/c1-2-5-13-6-7-14-20(18,19)11-4-3-9(12)8-10(11)15(16)17;/h3-4,8,13-14H,2,5-7H2,1H3;1H
InChIKeyBNPKQORJYIKIPC-UHFFFAOYSA-N
MW402.70 g/mol
LogP2.06
Rot. Bonds8

About 4-bromo-2-nitro-N-[2-(propylamino)ethyl]benzenesulfonamide;hydrochloride

4-bromo-2-nitro-N-[2-(propylamino)ethyl]benzenesulfonamide;hydrochloride (PubChem CID 120716331) has the molecular formula C11H17BrClN3O4S and a molecular weight of 402.70 g/mol. Its IUPAC name is 4-bromo-2-nitro-N-[2-(propylamino)ethyl]benzenesulfonamide;hydrochloride.

Molecular Properties

Compound Name4-bromo-2-nitro-N-[2-(propylamino)ethyl]benzenesulfonamide;hydrochloride
PubChem CID120716331
Molecular FormulaC11H17BrClN3O4S
Molecular Weight402.70 g/mol
Exact Mass400.98
IUPAC Name4-bromo-2-nitro-N-[2-(propylamino)ethyl]benzenesulfonamide;hydrochloride
SMILESCCCNCCNS(=O)(=O)c1ccc(Br)cc1[N+](=O)[O-].Cl
InChIInChI=1S/C11H16BrN3O4S.ClH/c1-2-5-13-6-7-14-20(18,19)11-4-3-9(12)8-10(11)15(16)17;/h3-4,8,13-14H,2,5-7H2,1H3;1H
InChIKeyBNPKQORJYIKIPC-UHFFFAOYSA-N
XLogP2.06
TPSA101.34 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500402.70
LogP ≤ 52.06
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-(3-aminobutyl)-4-bromo-2-nitrobenzenesulfonamide;hydrochloride
CID 119972675
5-bromo-N-[2-(methanesulfonamido)ethyl]-2-nitrobenzenesulfonamide
CID 61016762
N'-(5-bromo-2-nitrophenyl)-N-propylethane-1,2-diamine
CID 65343415
4-(methylamino)-2-nitro-N-propylbenzenesulfonamide
CID 62148432
N-[2-(ethylamino)ethyl]-2-nitrobenzenesulfonamide;hydrochloride
CID 119973415
2-methyl-6-nitro-N-[2-(propylamino)ethyl]benzenesulfonamide;hydrochloride
CID 120716089
2-[(5-bromo-2-nitrophenyl)sulfonylamino]-N-propylacetamide
CID 61016948
5-nitro-N-[2-(propylamino)ethyl]quinoline-8-sulfonamide
CID 120715909
5-bromo-N-(2-hydroxyethyl)-2-nitrobenzenesulfonamide
CID 61052286
N-(4-aminobutyl)-5-bromo-2-nitrobenzenesulfonamide;hydrochloride
CID 120583812
2,3-dimethyl-6-nitro-N-[2-(propylamino)ethyl]benzenesulfonamide
CID 120716435
N-(3-aminobutyl)-5-bromo-2-nitrobenzenesulfonamide;hydrochloride
CID 119972778

Frequently Asked Questions

What is the IUPAC name of 4-bromo-2-nitro-N-[2-(propylamino)ethyl]benzenesulfonamide;hydrochloride?
The IUPAC name of 4-bromo-2-nitro-N-[2-(propylamino)ethyl]benzenesulfonamide;hydrochloride (CID 120716331) is 4-bromo-2-nitro-N-[2-(propylamino)ethyl]benzenesulfonamide;hydrochloride.
What is the SMILES notation for 4-bromo-2-nitro-N-[2-(propylamino)ethyl]benzenesulfonamide;hydrochloride?
The canonical SMILES for 4-bromo-2-nitro-N-[2-(propylamino)ethyl]benzenesulfonamide;hydrochloride is CCCNCCNS(=O)(=O)c1ccc(Br)cc1[N+](=O)[O-].Cl.
What is the InChIKey of 4-bromo-2-nitro-N-[2-(propylamino)ethyl]benzenesulfonamide;hydrochloride?
The InChIKey is BNPKQORJYIKIPC-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H16BrN3O4S.ClH/c1-2-5-13-6-7-14-20(18,19)11-4-3-9(12)8-10(11)15(16)17;/h3-4,8,13-14H,2,5-7H2,1H3;1H.
What are the key properties of 4-bromo-2-nitro-N-[2-(propylamino)ethyl]benzenesulfonamide;hydrochloride?
4-bromo-2-nitro-N-[2-(propylamino)ethyl]benzenesulfonamide;hydrochloride has a molecular weight of 402.70 g/mol, XLogP of 2.06, 8 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-bromo-2-nitro-N-[2-(propylamino)ethyl]benzenesulfonamide;hydrochloride is sourced from PubChem (CID 120716331), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).