(3S)-3-[(3-bromophenyl)methylsulfonylmethyl]-7-(1,4-dioxa-8-azaspiro[4.5]decane-8-carbonyl)-3,4-dihydro-1H-quinoxalin-2-one

C24H26BrN3O6S — CID 98361913

IUPAC(3S)-3-[(3-bromophenyl)methylsulfonylmethyl]-7-(1,4-dioxa-8-azaspiro[4.5]decane-8-carbonyl)-3,4-dihydro-1H-quinoxalin-2-one
SMILESO=C1Nc2cc(C(=O)N3CCC4(CC3)OCCO4)ccc2N[C@@H]1CS(=O)(=O)Cc1cccc(Br)c1
InChIInChI=1S/C24H26BrN3O6S/c25-18-3-1-2-16(12-18)14-35(31,32)15-21-22(29)27-20-13-17(4-5-19(20)26-21)23(30)28-8-6-24(7-9-28)33-10-11-34-24/h1-5,12-13,21,26H,6-11,14-15H2,(H,27,29)/t21-/m1/s1
InChIKeyLYBUVXSGAOZSOP-OAQYLSRUSA-N
MW564.46 g/mol
LogP2.78
Rot. Bonds5

About (3S)-3-[(3-bromophenyl)methylsulfonylmethyl]-7-(1,4-dioxa-8-azaspiro[4.5]decane-8-carbonyl)-3,4-dihydro-1H-quinoxalin-2-one

(3S)-3-[(3-bromophenyl)methylsulfonylmethyl]-7-(1,4-dioxa-8-azaspiro[4.5]decane-8-carbonyl)-3,4-dihydro-1H-quinoxalin-2-one (PubChem CID 98361913) has the molecular formula C24H26BrN3O6S and a molecular weight of 564.46 g/mol. Its IUPAC name is (3S)-3-[(3-bromophenyl)methylsulfonylmethyl]-7-(1,4-dioxa-8-azaspiro[4.5]decane-8-carbonyl)-3,4-dihydro-1H-quinoxalin-2-one.

Molecular Properties

Compound Name(3S)-3-[(3-bromophenyl)methylsulfonylmethyl]-7-(1,4-dioxa-8-azaspiro[4.5]decane-8-carbonyl)-3,4-dihydro-1H-quinoxalin-2-one
PubChem CID98361913
Molecular FormulaC24H26BrN3O6S
Molecular Weight564.46 g/mol
Exact Mass563.07
IUPAC Name(3S)-3-[(3-bromophenyl)methylsulfonylmethyl]-7-(1,4-dioxa-8-azaspiro[4.5]decane-8-carbonyl)-3,4-dihydro-1H-quinoxalin-2-one
SMILESO=C1Nc2cc(C(=O)N3CCC4(CC3)OCCO4)ccc2N[C@@H]1CS(=O)(=O)Cc1cccc(Br)c1
InChIInChI=1S/C24H26BrN3O6S/c25-18-3-1-2-16(12-18)14-35(31,32)15-21-22(29)27-20-13-17(4-5-19(20)26-21)23(30)28-8-6-24(7-9-28)33-10-11-34-24/h1-5,12-13,21,26H,6-11,14-15H2,(H,27,29)/t21-/m1/s1
InChIKeyLYBUVXSGAOZSOP-OAQYLSRUSA-N
XLogP2.78
TPSA114.04 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms35
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500564.46
LogP ≤ 52.78
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Analyze (3S)-3-[(3-bromophenyl)methylsulfonylmethyl]-7-(1,4-dioxa-8-azaspiro[4.5]decane-8-carbonyl)-3,4-dihydro-1H-quinoxalin-2-one with MolForge

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Related Compounds

(2R)-2-[(3-bromophenyl)methylsulfonylmethyl]-N-[(4-chlorophenyl)methyl]-3-oxo-2,4-dihydro-1H-quinoxaline-6-carboxamide
CID 92906350
7-(1,4-dioxa-8-azaspiro[4.5]decane-8-carbonyl)-3-[(4-methylphenyl)methylsulfanylmethyl]-3,4-dihydro-1H-quinoxalin-2-one
CID 23882486
2-[(3-fluorophenyl)methylsulfonylmethyl]-3-oxo-2,4-dihydro-1H-quinoxaline-6-carboxylic acid
CID 20975245
3-[(2-chloro-6-fluorophenyl)methylsulfanylmethyl]-7-(1,4-dioxa-8-azaspiro[4.5]decane-8-carbonyl)-3,4-dihydro-1H-quinoxalin-2-one
CID 20967540
3-[(2-chloro-6-fluorophenyl)methylsulfonylmethyl]-7-(piperidine-1-carbonyl)-3,4-dihydro-1H-quinoxalin-2-one
CID 23995509
3-[(2-chloro-6-fluorophenyl)methylsulfonylmethyl]-7-[4-[3-(trifluoromethyl)phenyl]piperazine-1-carbonyl]-3,4-dihydro-1H-quinoxalin-2-one
CID 46374973
(2R)-2-[(3-methylphenyl)methylsulfonylmethyl]-3-oxo-N-(thiophen-2-ylmethyl)-2,4-dihydro-1H-quinoxaline-6-carboxamide
CID 92695703
(3S)-7-[4-(1,3-benzodioxol-5-ylmethyl)piperazine-1-carbonyl]-3-[(2-chloro-4-fluorophenyl)methylsulfonylmethyl]-3,4-dihydro-1H-quinoxalin-2-one
CID 98366475
[3-(1,4-dioxa-8-azaspiro[4.5]decane-8-carbonyl)phenyl]-pyrrolidin-1-ylmethanone
CID 109051667
(2R)-2-[(4-fluorophenyl)methylsulfonylmethyl]-3-oxo-N-(2-phenylethyl)-2,4-dihydro-1H-quinoxaline-6-carboxamide
CID 92698516
(2S)-2-[(4-fluorophenyl)methylsulfonylmethyl]-3-oxo-N-(2-phenylethyl)-2,4-dihydro-1H-quinoxaline-6-carboxamide
CID 92698517
3-[(2-chloro-4-fluorophenyl)methylsulfonylmethyl]-7-[4-(2,5-dimethylphenyl)piperazine-1-carbonyl]-3,4-dihydro-1H-quinoxalin-2-one
CID 23821718

Frequently Asked Questions

What is the IUPAC name of (3S)-3-[(3-bromophenyl)methylsulfonylmethyl]-7-(1,4-dioxa-8-azaspiro[4.5]decane-8-carbonyl)-3,4-dihydro-1H-quinoxalin-2-one?
The IUPAC name of (3S)-3-[(3-bromophenyl)methylsulfonylmethyl]-7-(1,4-dioxa-8-azaspiro[4.5]decane-8-carbonyl)-3,4-dihydro-1H-quinoxalin-2-one (CID 98361913) is (3S)-3-[(3-bromophenyl)methylsulfonylmethyl]-7-(1,4-dioxa-8-azaspiro[4.5]decane-8-carbonyl)-3,4-dihydro-1H-quinoxalin-2-one.
What is the SMILES notation for (3S)-3-[(3-bromophenyl)methylsulfonylmethyl]-7-(1,4-dioxa-8-azaspiro[4.5]decane-8-carbonyl)-3,4-dihydro-1H-quinoxalin-2-one?
The canonical SMILES for (3S)-3-[(3-bromophenyl)methylsulfonylmethyl]-7-(1,4-dioxa-8-azaspiro[4.5]decane-8-carbonyl)-3,4-dihydro-1H-quinoxalin-2-one is O=C1Nc2cc(C(=O)N3CCC4(CC3)OCCO4)ccc2N[C@@H]1CS(=O)(=O)Cc1cccc(Br)c1.
What is the InChIKey of (3S)-3-[(3-bromophenyl)methylsulfonylmethyl]-7-(1,4-dioxa-8-azaspiro[4.5]decane-8-carbonyl)-3,4-dihydro-1H-quinoxalin-2-one?
The InChIKey is LYBUVXSGAOZSOP-OAQYLSRUSA-N. The full InChI is InChI=1S/C24H26BrN3O6S/c25-18-3-1-2-16(12-18)14-35(31,32)15-21-22(29)27-20-13-17(4-5-19(20)26-21)23(30)28-8-6-24(7-9-28)33-10-11-34-24/h1-5,12-13,21,26H,6-11,14-15H2,(H,27,29)/t21-/m1/s1.
What are the key properties of (3S)-3-[(3-bromophenyl)methylsulfonylmethyl]-7-(1,4-dioxa-8-azaspiro[4.5]decane-8-carbonyl)-3,4-dihydro-1H-quinoxalin-2-one?
(3S)-3-[(3-bromophenyl)methylsulfonylmethyl]-7-(1,4-dioxa-8-azaspiro[4.5]decane-8-carbonyl)-3,4-dihydro-1H-quinoxalin-2-one has a molecular weight of 564.46 g/mol, XLogP of 2.78, 5 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for (3S)-3-[(3-bromophenyl)methylsulfonylmethyl]-7-(1,4-dioxa-8-azaspiro[4.5]decane-8-carbonyl)-3,4-dihydro-1H-quinoxalin-2-one is sourced from PubChem (CID 98361913), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).