5-[(5-amino-3,4-dihydro-2H-quinolin-1-yl)sulfonyl]-6-bromo-1,3-dimethylbenzimidazol-2-one

C18H19BrN4O3S — CID 166341373

IUPAC5-[(5-amino-3,4-dihydro-2H-quinolin-1-yl)sulfonyl]-6-bromo-1,3-dimethylbenzimidazol-2-one
SMILESCn1c(=O)n(C)c2cc(S(=O)(=O)N3CCCc4c(N)cccc43)c(Br)cc21
InChIInChI=1S/C18H19BrN4O3S/c1-21-15-9-12(19)17(10-16(15)22(2)18(21)24)27(25,26)23-8-4-5-11-13(20)6-3-7-14(11)23/h3,6-7,9-10H,4-5,8,20H2,1-2H3
InChIKeyVVWKQIKQQSLEGR-UHFFFAOYSA-N
MW451.35 g/mol
LogP2.36
Rot. Bonds2

About 5-[(5-amino-3,4-dihydro-2H-quinolin-1-yl)sulfonyl]-6-bromo-1,3-dimethylbenzimidazol-2-one

5-[(5-amino-3,4-dihydro-2H-quinolin-1-yl)sulfonyl]-6-bromo-1,3-dimethylbenzimidazol-2-one (PubChem CID 166341373) has the molecular formula C18H19BrN4O3S and a molecular weight of 451.35 g/mol. Its IUPAC name is 5-[(5-amino-3,4-dihydro-2H-quinolin-1-yl)sulfonyl]-6-bromo-1,3-dimethylbenzimidazol-2-one.

Molecular Properties

Compound Name5-[(5-amino-3,4-dihydro-2H-quinolin-1-yl)sulfonyl]-6-bromo-1,3-dimethylbenzimidazol-2-one
PubChem CID166341373
Molecular FormulaC18H19BrN4O3S
Molecular Weight451.35 g/mol
Exact Mass450.04
IUPAC Name5-[(5-amino-3,4-dihydro-2H-quinolin-1-yl)sulfonyl]-6-bromo-1,3-dimethylbenzimidazol-2-one
SMILESCn1c(=O)n(C)c2cc(S(=O)(=O)N3CCCc4c(N)cccc43)c(Br)cc21
InChIInChI=1S/C18H19BrN4O3S/c1-21-15-9-12(19)17(10-16(15)22(2)18(21)24)27(25,26)23-8-4-5-11-13(20)6-3-7-14(11)23/h3,6-7,9-10H,4-5,8,20H2,1-2H3
InChIKeyVVWKQIKQQSLEGR-UHFFFAOYSA-N
XLogP2.36
TPSA90.33 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds2
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500451.35
LogP ≤ 52.36
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 5-[(5-amino-3,4-dihydro-2H-quinolin-1-yl)sulfonyl]-6-bromo-1,3-dimethylbenzimidazol-2-one?
The IUPAC name of 5-[(5-amino-3,4-dihydro-2H-quinolin-1-yl)sulfonyl]-6-bromo-1,3-dimethylbenzimidazol-2-one (CID 166341373) is 5-[(5-amino-3,4-dihydro-2H-quinolin-1-yl)sulfonyl]-6-bromo-1,3-dimethylbenzimidazol-2-one.
What is the SMILES notation for 5-[(5-amino-3,4-dihydro-2H-quinolin-1-yl)sulfonyl]-6-bromo-1,3-dimethylbenzimidazol-2-one?
The canonical SMILES for 5-[(5-amino-3,4-dihydro-2H-quinolin-1-yl)sulfonyl]-6-bromo-1,3-dimethylbenzimidazol-2-one is Cn1c(=O)n(C)c2cc(S(=O)(=O)N3CCCc4c(N)cccc43)c(Br)cc21.
What is the InChIKey of 5-[(5-amino-3,4-dihydro-2H-quinolin-1-yl)sulfonyl]-6-bromo-1,3-dimethylbenzimidazol-2-one?
The InChIKey is VVWKQIKQQSLEGR-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H19BrN4O3S/c1-21-15-9-12(19)17(10-16(15)22(2)18(21)24)27(25,26)23-8-4-5-11-13(20)6-3-7-14(11)23/h3,6-7,9-10H,4-5,8,20H2,1-2H3.
What are the key properties of 5-[(5-amino-3,4-dihydro-2H-quinolin-1-yl)sulfonyl]-6-bromo-1,3-dimethylbenzimidazol-2-one?
5-[(5-amino-3,4-dihydro-2H-quinolin-1-yl)sulfonyl]-6-bromo-1,3-dimethylbenzimidazol-2-one has a molecular weight of 451.35 g/mol, XLogP of 2.36, 2 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[(5-amino-3,4-dihydro-2H-quinolin-1-yl)sulfonyl]-6-bromo-1,3-dimethylbenzimidazol-2-one is sourced from PubChem (CID 166341373), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).