6-[(6-bromo-3,4-dihydro-2H-quinolin-1-yl)sulfonyl]-5-chloro-3-methyl-1,3-benzoxazol-2-one

C17H14BrClN2O4S — CID 17139177

IUPAC6-[(6-bromo-3,4-dihydro-2H-quinolin-1-yl)sulfonyl]-5-chloro-3-methyl-1,3-benzoxazol-2-one
SMILESCn1c(=O)oc2cc(S(=O)(=O)N3CCCc4cc(Br)ccc43)c(Cl)cc21
InChIInChI=1S/C17H14BrClN2O4S/c1-20-14-8-12(19)16(9-15(14)25-17(20)22)26(23,24)21-6-2-3-10-7-11(18)4-5-13(10)21/h4-5,7-9H,2-3,6H2,1H3
InChIKeyIQNMWGKFLYLSIH-UHFFFAOYSA-N
MW457.73 g/mol
LogP3.69
Rot. Bonds2

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

6-[(6-bromo-3,4-dihydro-2H-quinolin-1-yl)sulfonyl]-5-chloro-3-methyl-1,3-benzoxazol-2-one (PubChem CID 17139177) has the molecular formula C17H14BrClN2O4S and a molecular weight of 457.73 g/mol. Its IUPAC name is 6-[(6-bromo-3,4-dihydro-2H-quinolin-1-yl)sulfonyl]-5-chloro-3-methyl-1,3-benzoxazol-2-one.

Molecular Properties

Compound Name6-[(6-bromo-3,4-dihydro-2H-quinolin-1-yl)sulfonyl]-5-chloro-3-methyl-1,3-benzoxazol-2-one
PubChem CID17139177
Molecular FormulaC17H14BrClN2O4S
Molecular Weight457.73 g/mol
Exact Mass455.95
IUPAC Name6-[(6-bromo-3,4-dihydro-2H-quinolin-1-yl)sulfonyl]-5-chloro-3-methyl-1,3-benzoxazol-2-one
SMILESCn1c(=O)oc2cc(S(=O)(=O)N3CCCc4cc(Br)ccc43)c(Cl)cc21
InChIInChI=1S/C17H14BrClN2O4S/c1-20-14-8-12(19)16(9-15(14)25-17(20)22)26(23,24)21-6-2-3-10-7-11(18)4-5-13(10)21/h4-5,7-9H,2-3,6H2,1H3
InChIKeyIQNMWGKFLYLSIH-UHFFFAOYSA-N
XLogP3.69
TPSA72.52 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500457.73
LogP ≤ 53.69
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Analyze 6-[(6-bromo-3,4-dihydro-2H-quinolin-1-yl)sulfonyl]-5-chloro-3-methyl-1,3-benzoxazol-2-one with MolForge

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Related Compounds

methyl 3-[(6-bromo-3,4-dihydro-2H-quinolin-1-yl)sulfonyl]-4-methoxybenzoate
CID 71865336
6-bromo-1-cyclopropylsulfonyl-3,4-dihydro-2H-quinoline
CID 176658466
1-(4-bromo-2-chlorophenyl)sulfonyl-N-methyl-2,3-dihydroindole-5-sulfonamide
CID 60586163
5,6-dichloro-3-methyl-1,3-benzoxazol-2-one
CID 82184528
5-chloro-3-methyl-2-oxo-N-[(1R)-1,2,3,4-tetrahydronaphthalen-1-yl]-1,3-benzoxazole-6-sulfonamide
CID 28935901
1-[2-chloro-5-(trifluoromethyl)phenyl]sulfonyl-6-methoxy-3,4-dihydro-2H-quinoline
CID 18125897
6-[(6-chloro-4-oxo-2,3-dihydroquinolin-1-yl)sulfonyl]-3-methyl-1,3-benzoxazol-2-one
CID 110635033
1-(4-bromophenyl)sulfonyl-3,4-dihydro-2H-quinoline-6-carboxylic acid
CID 52582833
6-[(5-bromo-2,3-dihydroindol-1-yl)sulfonyl]-3H-1,3-benzoxazol-2-one
CID 95169419
6-[(6-chloro-4-hydroxy-3,4-dihydro-2H-quinolin-1-yl)sulfonyl]-3-methyl-1,3-benzoxazol-2-one
CID 110636448
3-[3-(6-bromo-3,4-dihydro-2H-quinolin-1-yl)-3-oxopropyl]-1,3-benzoxazol-2-one
CID 55915280
1-(2-chloro-4-methylphenyl)sulfonyl-5-piperidin-1-ylsulfonyl-2,3-dihydroindole
CID 32680566

Frequently Asked Questions

What is the IUPAC name of 6-[(6-bromo-3,4-dihydro-2H-quinolin-1-yl)sulfonyl]-5-chloro-3-methyl-1,3-benzoxazol-2-one?
The IUPAC name of 6-[(6-bromo-3,4-dihydro-2H-quinolin-1-yl)sulfonyl]-5-chloro-3-methyl-1,3-benzoxazol-2-one (CID 17139177) is 6-[(6-bromo-3,4-dihydro-2H-quinolin-1-yl)sulfonyl]-5-chloro-3-methyl-1,3-benzoxazol-2-one.
What is the SMILES notation for 6-[(6-bromo-3,4-dihydro-2H-quinolin-1-yl)sulfonyl]-5-chloro-3-methyl-1,3-benzoxazol-2-one?
The canonical SMILES for 6-[(6-bromo-3,4-dihydro-2H-quinolin-1-yl)sulfonyl]-5-chloro-3-methyl-1,3-benzoxazol-2-one is Cn1c(=O)oc2cc(S(=O)(=O)N3CCCc4cc(Br)ccc43)c(Cl)cc21.
What is the InChIKey of 6-[(6-bromo-3,4-dihydro-2H-quinolin-1-yl)sulfonyl]-5-chloro-3-methyl-1,3-benzoxazol-2-one?
The InChIKey is IQNMWGKFLYLSIH-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H14BrClN2O4S/c1-20-14-8-12(19)16(9-15(14)25-17(20)22)26(23,24)21-6-2-3-10-7-11(18)4-5-13(10)21/h4-5,7-9H,2-3,6H2,1H3.
What are the key properties of 6-[(6-bromo-3,4-dihydro-2H-quinolin-1-yl)sulfonyl]-5-chloro-3-methyl-1,3-benzoxazol-2-one?
6-[(6-bromo-3,4-dihydro-2H-quinolin-1-yl)sulfonyl]-5-chloro-3-methyl-1,3-benzoxazol-2-one has a molecular weight of 457.73 g/mol, XLogP of 3.69, 2 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 6-[(6-bromo-3,4-dihydro-2H-quinolin-1-yl)sulfonyl]-5-chloro-3-methyl-1,3-benzoxazol-2-one is sourced from PubChem (CID 17139177), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).