N-(3-aminopropyl)-6-bromo-1,3-dimethyl-2-oxobenzimidazole-5-sulfonamide;hydrochloride

C12H18BrClN4O3S — CID 119962082

IUPACN-(3-aminopropyl)-6-bromo-1,3-dimethyl-2-oxobenzimidazole-5-sulfonamide;hydrochloride
SMILESCl.Cn1c(=O)n(C)c2cc(S(=O)(=O)NCCCN)c(Br)cc21
InChIInChI=1S/C12H17BrN4O3S.ClH/c1-16-9-6-8(13)11(7-10(9)17(2)12(16)18)21(19,20)15-5-3-4-14;/h6-7,15H,3-5,14H2,1-2H3;1H
InChIKeyLQVXHWWKCHUPQZ-UHFFFAOYSA-N
MW413.73 g/mol
LogP0.69
Rot. Bonds5

About N-(3-aminopropyl)-6-bromo-1,3-dimethyl-2-oxobenzimidazole-5-sulfonamide;hydrochloride

N-(3-aminopropyl)-6-bromo-1,3-dimethyl-2-oxobenzimidazole-5-sulfonamide;hydrochloride (PubChem CID 119962082) has the molecular formula C12H18BrClN4O3S and a molecular weight of 413.73 g/mol. Its IUPAC name is N-(3-aminopropyl)-6-bromo-1,3-dimethyl-2-oxobenzimidazole-5-sulfonamide;hydrochloride.

Molecular Properties

Compound NameN-(3-aminopropyl)-6-bromo-1,3-dimethyl-2-oxobenzimidazole-5-sulfonamide;hydrochloride
PubChem CID119962082
Molecular FormulaC12H18BrClN4O3S
Molecular Weight413.73 g/mol
Exact Mass412.00
IUPAC NameN-(3-aminopropyl)-6-bromo-1,3-dimethyl-2-oxobenzimidazole-5-sulfonamide;hydrochloride
SMILESCl.Cn1c(=O)n(C)c2cc(S(=O)(=O)NCCCN)c(Br)cc21
InChIInChI=1S/C12H17BrN4O3S.ClH/c1-16-9-6-8(13)11(7-10(9)17(2)12(16)18)21(19,20)15-5-3-4-14;/h6-7,15H,3-5,14H2,1-2H3;1H
InChIKeyLQVXHWWKCHUPQZ-UHFFFAOYSA-N
XLogP0.69
TPSA99.12 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500413.73
LogP ≤ 50.69
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

N-(2-aminoethyl)-6-bromo-1,3-dimethyl-2-oxobenzimidazole-5-sulfonamide;hydrochloride
CID 119960089
6-bromo-N-[(2,6-diethylphenyl)methyl]-1,3-dimethyl-2-oxobenzimidazole-5-sulfonamide
CID 166341452
N-(3-aminopropyl)-2-bromo-5-chloro-4-methoxybenzenesulfonamide;hydrochloride
CID 119962253
6-bromo-1,3-dimethyl-2-oxobenzimidazole-5-sulfonyl fluoride
CID 165459709
N-(4-aminobutyl)-2-bromo-4-methoxybenzenesulfonamide
CID 120713433
N-(2-aminoethyl)-2,5-dibromo-4-methylbenzenesulfonamide;hydrochloride
CID 119960307
N-(3-aminopropyl)-4-bromo-2-methylbenzenesulfonamide;hydrochloride
CID 120706697
N-(1-aminopropan-2-yl)-6-bromo-N,1,3-trimethyl-2-oxobenzimidazole-5-sulfonamide
CID 119982580
5,6-dibromo-1,3-dimethylbenzimidazol-2-one
CID 3517091
3-(3-aminopropylsulfamoyl)-4-bromobenzoic acid
CID 62272961
6-bromo-N-[(1S)-1-(4-tert-butylphenyl)ethyl]-1,3-dimethyl-2-oxobenzimidazole-5-sulfonamide
CID 166341369
N-(2-aminoethyl)-2-bromo-4-methoxybenzenesulfonamide;hydrochloride
CID 120706199

Frequently Asked Questions

What is the IUPAC name of N-(3-aminopropyl)-6-bromo-1,3-dimethyl-2-oxobenzimidazole-5-sulfonamide;hydrochloride?
The IUPAC name of N-(3-aminopropyl)-6-bromo-1,3-dimethyl-2-oxobenzimidazole-5-sulfonamide;hydrochloride (CID 119962082) is N-(3-aminopropyl)-6-bromo-1,3-dimethyl-2-oxobenzimidazole-5-sulfonamide;hydrochloride.
What is the SMILES notation for N-(3-aminopropyl)-6-bromo-1,3-dimethyl-2-oxobenzimidazole-5-sulfonamide;hydrochloride?
The canonical SMILES for N-(3-aminopropyl)-6-bromo-1,3-dimethyl-2-oxobenzimidazole-5-sulfonamide;hydrochloride is Cl.Cn1c(=O)n(C)c2cc(S(=O)(=O)NCCCN)c(Br)cc21.
What is the InChIKey of N-(3-aminopropyl)-6-bromo-1,3-dimethyl-2-oxobenzimidazole-5-sulfonamide;hydrochloride?
The InChIKey is LQVXHWWKCHUPQZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H17BrN4O3S.ClH/c1-16-9-6-8(13)11(7-10(9)17(2)12(16)18)21(19,20)15-5-3-4-14;/h6-7,15H,3-5,14H2,1-2H3;1H.
What are the key properties of N-(3-aminopropyl)-6-bromo-1,3-dimethyl-2-oxobenzimidazole-5-sulfonamide;hydrochloride?
N-(3-aminopropyl)-6-bromo-1,3-dimethyl-2-oxobenzimidazole-5-sulfonamide;hydrochloride has a molecular weight of 413.73 g/mol, XLogP of 0.69, 5 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-(3-aminopropyl)-6-bromo-1,3-dimethyl-2-oxobenzimidazole-5-sulfonamide;hydrochloride is sourced from PubChem (CID 119962082), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).