6-[4-(3-bromophenyl)sulfonylpiperazine-1-carbonyl]-3,4-dihydro-1H-quinolin-2-one

C20H20BrN3O4S — CID 31239886

IUPAC6-[4-(3-bromophenyl)sulfonylpiperazine-1-carbonyl]-3,4-dihydro-1H-quinolin-2-one
SMILESO=C1CCc2cc(C(=O)N3CCN(S(=O)(=O)c4cccc(Br)c4)CC3)ccc2N1
InChIInChI=1S/C20H20BrN3O4S/c21-16-2-1-3-17(13-16)29(27,28)24-10-8-23(9-11-24)20(26)15-4-6-18-14(12-15)5-7-19(25)22-18/h1-4,6,12-13H,5,7-11H2,(H,22,25)
InChIKeyVTCPZWCSROHFEM-UHFFFAOYSA-N
MW478.37 g/mol
LogP2.48
Rot. Bonds3

About 6-[4-(3-bromophenyl)sulfonylpiperazine-1-carbonyl]-3,4-dihydro-1H-quinolin-2-one

6-[4-(3-bromophenyl)sulfonylpiperazine-1-carbonyl]-3,4-dihydro-1H-quinolin-2-one (PubChem CID 31239886) has the molecular formula C20H20BrN3O4S and a molecular weight of 478.37 g/mol. Its IUPAC name is 6-[4-(3-bromophenyl)sulfonylpiperazine-1-carbonyl]-3,4-dihydro-1H-quinolin-2-one.

Molecular Properties

Compound Name6-[4-(3-bromophenyl)sulfonylpiperazine-1-carbonyl]-3,4-dihydro-1H-quinolin-2-one
PubChem CID31239886
Molecular FormulaC20H20BrN3O4S
Molecular Weight478.37 g/mol
Exact Mass477.04
IUPAC Name6-[4-(3-bromophenyl)sulfonylpiperazine-1-carbonyl]-3,4-dihydro-1H-quinolin-2-one
SMILESO=C1CCc2cc(C(=O)N3CCN(S(=O)(=O)c4cccc(Br)c4)CC3)ccc2N1
InChIInChI=1S/C20H20BrN3O4S/c21-16-2-1-3-17(13-16)29(27,28)24-10-8-23(9-11-24)20(26)15-4-6-18-14(12-15)5-7-19(25)22-18/h1-4,6,12-13H,5,7-11H2,(H,22,25)
InChIKeyVTCPZWCSROHFEM-UHFFFAOYSA-N
XLogP2.48
TPSA86.79 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500478.37
LogP ≤ 52.48
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Analyze 6-[4-(3-bromophenyl)sulfonylpiperazine-1-carbonyl]-3,4-dihydro-1H-quinolin-2-one with MolForge

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Related Compounds

[4-(3-bromophenyl)sulfonylpiperazin-1-yl]-(3,4-dichlorophenyl)methanone
CID 26559266
6-(4-propylsulfonylpiperazine-1-carbonyl)-3,4-dihydro-1H-quinolin-2-one
CID 110804837
4-[4-(3-bromophenyl)sulfonylpiperazine-1-carbonyl]benzonitrile
CID 26559281
2-oxo-N-(3-piperidin-1-ylsulfonylphenyl)-3,4-dihydro-1H-quinoline-6-carboxamide
CID 31009334
6-[4-(1H-pyrrole-2-carbonyl)piperazine-1-carbonyl]-3,4-dihydro-1H-quinolin-2-one
CID 110815253
(2-oxo-3,4-dihydro-1H-quinolin-6-yl) 3-(4-methylpiperazin-1-yl)sulfonylbenzoate
CID 55535426
6-[4-(3-methoxybenzoyl)piperazine-1-carbonyl]-3,4-dihydro-1H-quinolin-2-one
CID 38047191
[4-(3-bromophenyl)sulfonylpiperazin-1-yl]-[3-(dimethylamino)phenyl]methanone
CID 27829290
6-(4-propanoylpiperazin-1-yl)sulfonyl-3,4-dihydro-1H-quinolin-2-one
CID 110817203
(2-oxo-3,4-dihydro-1H-quinolin-6-yl) 3-pyrrolidin-1-ylsulfonylbenzoate
CID 18275651
[4-[4-(3-bromophenyl)sulfonylpiperazine-1-carbonyl]phenyl]urea
CID 26064816
6-(1,4-diazepane-1-carbonyl)-3,4-dihydro-1H-quinolin-2-one
CID 95475622

Frequently Asked Questions

What is the IUPAC name of 6-[4-(3-bromophenyl)sulfonylpiperazine-1-carbonyl]-3,4-dihydro-1H-quinolin-2-one?
The IUPAC name of 6-[4-(3-bromophenyl)sulfonylpiperazine-1-carbonyl]-3,4-dihydro-1H-quinolin-2-one (CID 31239886) is 6-[4-(3-bromophenyl)sulfonylpiperazine-1-carbonyl]-3,4-dihydro-1H-quinolin-2-one.
What is the SMILES notation for 6-[4-(3-bromophenyl)sulfonylpiperazine-1-carbonyl]-3,4-dihydro-1H-quinolin-2-one?
The canonical SMILES for 6-[4-(3-bromophenyl)sulfonylpiperazine-1-carbonyl]-3,4-dihydro-1H-quinolin-2-one is O=C1CCc2cc(C(=O)N3CCN(S(=O)(=O)c4cccc(Br)c4)CC3)ccc2N1.
What is the InChIKey of 6-[4-(3-bromophenyl)sulfonylpiperazine-1-carbonyl]-3,4-dihydro-1H-quinolin-2-one?
The InChIKey is VTCPZWCSROHFEM-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H20BrN3O4S/c21-16-2-1-3-17(13-16)29(27,28)24-10-8-23(9-11-24)20(26)15-4-6-18-14(12-15)5-7-19(25)22-18/h1-4,6,12-13H,5,7-11H2,(H,22,25).
What are the key properties of 6-[4-(3-bromophenyl)sulfonylpiperazine-1-carbonyl]-3,4-dihydro-1H-quinolin-2-one?
6-[4-(3-bromophenyl)sulfonylpiperazine-1-carbonyl]-3,4-dihydro-1H-quinolin-2-one has a molecular weight of 478.37 g/mol, XLogP of 2.48, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 6-[4-(3-bromophenyl)sulfonylpiperazine-1-carbonyl]-3,4-dihydro-1H-quinolin-2-one is sourced from PubChem (CID 31239886), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).