2-[(3S)-5-(1,3-benzodioxol-5-yl)-2-methylsulfonyl-3,4-dihydropyrazol-3-yl]quinoxaline

C19H16N4O4S — CID 100660582

IUPAC2-[(3S)-5-(1,3-benzodioxol-5-yl)-2-methylsulfonyl-3,4-dihydropyrazol-3-yl]quinoxaline
SMILESCS(=O)(=O)N1N=C(c2ccc3c(c2)OCO3)C[C@H]1c1cnc2ccccc2n1
InChIInChI=1S/C19H16N4O4S/c1-28(24,25)23-17(16-10-20-13-4-2-3-5-14(13)21-16)9-15(22-23)12-6-7-18-19(8-12)27-11-26-18/h2-8,10,17H,9,11H2,1H3/t17-/m0/s1
InChIKeyOCMOJCMPTHKASN-KRWDZBQOSA-N
MW396.43 g/mol
LogP2.47
Rot. Bonds3

About 2-[(3S)-5-(1,3-benzodioxol-5-yl)-2-methylsulfonyl-3,4-dihydropyrazol-3-yl]quinoxaline

2-[(3S)-5-(1,3-benzodioxol-5-yl)-2-methylsulfonyl-3,4-dihydropyrazol-3-yl]quinoxaline (PubChem CID 100660582) has the molecular formula C19H16N4O4S and a molecular weight of 396.43 g/mol. Its IUPAC name is 2-[(3S)-5-(1,3-benzodioxol-5-yl)-2-methylsulfonyl-3,4-dihydropyrazol-3-yl]quinoxaline.

Molecular Properties

Compound Name2-[(3S)-5-(1,3-benzodioxol-5-yl)-2-methylsulfonyl-3,4-dihydropyrazol-3-yl]quinoxaline
PubChem CID100660582
Molecular FormulaC19H16N4O4S
Molecular Weight396.43 g/mol
Exact Mass396.09
IUPAC Name2-[(3S)-5-(1,3-benzodioxol-5-yl)-2-methylsulfonyl-3,4-dihydropyrazol-3-yl]quinoxaline
SMILESCS(=O)(=O)N1N=C(c2ccc3c(c2)OCO3)C[C@H]1c1cnc2ccccc2n1
InChIInChI=1S/C19H16N4O4S/c1-28(24,25)23-17(16-10-20-13-4-2-3-5-14(13)21-16)9-15(22-23)12-6-7-18-19(8-12)27-11-26-18/h2-8,10,17H,9,11H2,1H3/t17-/m0/s1
InChIKeyOCMOJCMPTHKASN-KRWDZBQOSA-N
XLogP2.47
TPSA93.98 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds3
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500396.43
LogP ≤ 52.47
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

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Related Compounds

2-[(3R)-5-(2-methylphenyl)-2-methylsulfonyl-3,4-dihydropyrazol-3-yl]quinoxaline
CID 100660996
2-[(3S)-2-(4-methylphenyl)sulfonyl-5-phenyl-3,4-dihydropyrazol-3-yl]quinoxaline
CID 100661057
(3S)-3-(1,3-benzodioxol-5-yl)-5-(4-methylphenyl)-2-methylsulfonyl-3,4-dihydropyrazole
CID 7480712
2-[(3S)-5-(2-fluoro-4-methoxyphenyl)-2-methylsulfonyl-3,4-dihydropyrazol-3-yl]quinoxaline
CID 100659019
(3S)-5-(1,3-benzodioxol-5-yl)-2-methylsulfonyl-3-[(E)-2-phenylethenyl]-3,4-dihydropyrazole
CID 52764218
2-(1,3-benzodioxol-5-yl)quinoxaline
CID 39776102
N-[4-[(3R)-3-(1,3-benzodioxol-5-yl)-2-methylsulfonyl-3,4-dihydropyrazol-5-yl]phenyl]methanesulfonamide
CID 1093229
3-(1,3-benzodioxol-5-yl)-2-methylsulfonyl-5-thiophen-2-yl-3,4-dihydropyrazole
CID 3163685
6-[(3R)-2-methylsulfonyl-5-phenyl-3,4-dihydropyrazol-3-yl]quinoxaline
CID 1417686
1-[(3S)-5-(1,3-benzodioxol-5-yl)-3-quinoxalin-5-yl-3,4-dihydropyrazol-2-yl]-2,2-dimethylpropan-1-one
CID 95789545
2-[(3R)-2-(4-fluorophenyl)sulfonyl-5-thiophen-2-yl-3,4-dihydropyrazol-3-yl]quinoxaline
CID 100661309
2-methylsulfonyl-3,5-diphenyl-3,4-dihydropyrazole
CID 2953116

Frequently Asked Questions

What is the IUPAC name of 2-[(3S)-5-(1,3-benzodioxol-5-yl)-2-methylsulfonyl-3,4-dihydropyrazol-3-yl]quinoxaline?
The IUPAC name of 2-[(3S)-5-(1,3-benzodioxol-5-yl)-2-methylsulfonyl-3,4-dihydropyrazol-3-yl]quinoxaline (CID 100660582) is 2-[(3S)-5-(1,3-benzodioxol-5-yl)-2-methylsulfonyl-3,4-dihydropyrazol-3-yl]quinoxaline.
What is the SMILES notation for 2-[(3S)-5-(1,3-benzodioxol-5-yl)-2-methylsulfonyl-3,4-dihydropyrazol-3-yl]quinoxaline?
The canonical SMILES for 2-[(3S)-5-(1,3-benzodioxol-5-yl)-2-methylsulfonyl-3,4-dihydropyrazol-3-yl]quinoxaline is CS(=O)(=O)N1N=C(c2ccc3c(c2)OCO3)C[C@H]1c1cnc2ccccc2n1.
What is the InChIKey of 2-[(3S)-5-(1,3-benzodioxol-5-yl)-2-methylsulfonyl-3,4-dihydropyrazol-3-yl]quinoxaline?
The InChIKey is OCMOJCMPTHKASN-KRWDZBQOSA-N. The full InChI is InChI=1S/C19H16N4O4S/c1-28(24,25)23-17(16-10-20-13-4-2-3-5-14(13)21-16)9-15(22-23)12-6-7-18-19(8-12)27-11-26-18/h2-8,10,17H,9,11H2,1H3/t17-/m0/s1.
What are the key properties of 2-[(3S)-5-(1,3-benzodioxol-5-yl)-2-methylsulfonyl-3,4-dihydropyrazol-3-yl]quinoxaline?
2-[(3S)-5-(1,3-benzodioxol-5-yl)-2-methylsulfonyl-3,4-dihydropyrazol-3-yl]quinoxaline has a molecular weight of 396.43 g/mol, XLogP of 2.47, 3 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(3S)-5-(1,3-benzodioxol-5-yl)-2-methylsulfonyl-3,4-dihydropyrazol-3-yl]quinoxaline is sourced from PubChem (CID 100660582), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).