(10bR)-2-(3,4-dichlorophenyl)-1'-methylsulfonylspiro[1,10b-dihydropyrazolo[1,5-c][1,3]benzoxazine-5,4'-piperidine]

C21H21Cl2N3O3S — CID 41010745

IUPAC(10bR)-2-(3,4-dichlorophenyl)-1'-methylsulfonylspiro[1,10b-dihydropyrazolo[1,5-c][1,3]benzoxazine-5,4'-piperidine]
SMILESCS(=O)(=O)N1CCC2(CC1)Oc1ccccc1[C@H]1CC(c3ccc(Cl)c(Cl)c3)=NN12
InChIInChI=1S/C21H21Cl2N3O3S/c1-30(27,28)25-10-8-21(9-11-25)26-19(15-4-2-3-5-20(15)29-21)13-18(24-26)14-6-7-16(22)17(23)12-14/h2-7,12,19H,8-11,13H2,1H3/t19-/m1/s1
InChIKeyZOUGZENMEYUFFD-LJQANCHMSA-N
MW466.39 g/mol
LogP4.29
Rot. Bonds2

About (10bR)-2-(3,4-dichlorophenyl)-1'-methylsulfonylspiro[1,10b-dihydropyrazolo[1,5-c][1,3]benzoxazine-5,4'-piperidine]

(10bR)-2-(3,4-dichlorophenyl)-1'-methylsulfonylspiro[1,10b-dihydropyrazolo[1,5-c][1,3]benzoxazine-5,4'-piperidine] (PubChem CID 41010745) has the molecular formula C21H21Cl2N3O3S and a molecular weight of 466.39 g/mol. Its IUPAC name is (10bR)-2-(3,4-dichlorophenyl)-1'-methylsulfonylspiro[1,10b-dihydropyrazolo[1,5-c][1,3]benzoxazine-5,4'-piperidine].

Molecular Properties

Compound Name(10bR)-2-(3,4-dichlorophenyl)-1'-methylsulfonylspiro[1,10b-dihydropyrazolo[1,5-c][1,3]benzoxazine-5,4'-piperidine]
PubChem CID41010745
Molecular FormulaC21H21Cl2N3O3S
Molecular Weight466.39 g/mol
Exact Mass465.07
IUPAC Name(10bR)-2-(3,4-dichlorophenyl)-1'-methylsulfonylspiro[1,10b-dihydropyrazolo[1,5-c][1,3]benzoxazine-5,4'-piperidine]
SMILESCS(=O)(=O)N1CCC2(CC1)Oc1ccccc1[C@H]1CC(c3ccc(Cl)c(Cl)c3)=NN12
InChIInChI=1S/C21H21Cl2N3O3S/c1-30(27,28)25-10-8-21(9-11-25)26-19(15-4-2-3-5-20(15)29-21)13-18(24-26)14-6-7-16(22)17(23)12-14/h2-7,12,19H,8-11,13H2,1H3/t19-/m1/s1
InChIKeyZOUGZENMEYUFFD-LJQANCHMSA-N
XLogP4.29
TPSA62.21 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500466.39
LogP ≤ 54.29
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Related Compounds

(10bS)-2-(3,4-dichlorophenyl)-1'-methylspiro[1,10b-dihydropyrazolo[1,5-c][1,3]benzoxazine-5,4'-piperidine]
CID 7420990
(10bS)-2-(3,4-dichlorophenyl)-1'-methylspiro[1,10b-dihydropyrazolo[1,5-c][1,3]benzoxazine-5,4'-piperidin-1-ium]
CID 7420989
(10bR)-2-(4-chlorophenyl)-1'-methylspiro[1,10b-dihydropyrazolo[1,5-c][1,3]benzoxazine-5,4'-piperidine]
CID 1388183
1'-methyl-2-(4-propan-2-ylphenyl)spiro[1,10b-dihydropyrazolo[1,5-c][1,3]benzoxazine-5,4'-piperidine]
CID 3327307
(10bS)-9-bromo-1'-methylsulfonyl-2-pyridin-4-ylspiro[1,10b-dihydropyrazolo[1,5-c][1,3]benzoxazine-5,4'-piperidine]
CID 40977472
(10bS)-1'-methyl-2-(4-methylphenyl)spiro[1,10b-dihydropyrazolo[1,5-c][1,3]benzoxazine-5,4'-piperidine]
CID 919442
2-(4-chlorophenyl)spiro[1,10b-dihydropyrazolo[1,5-c][1,3]benzoxazine-5,1'-cyclopentane]
CID 3121719
9-bromo-1'-methylsulfonyl-2-pyridin-3-ylspiro[1,10b-dihydropyrazolo[1,5-c][1,3]benzoxazine-5,4'-piperidine]
CID 46859128
1-(2-phenylspiro[1,10b-dihydropyrazolo[1,5-c][1,3]benzoxazine-5,4'-piperidine]-1'-yl)ethanone
CID 3762157
(10bS)-1'-methyl-2-(4-methylphenyl)spiro[1,10b-dihydropyrazolo[1,5-c][1,3]benzoxazine-5,4'-piperidin-1-ium]
CID 7150369
(10bR)-1'-ethyl-2-(4-methylphenyl)spiro[1,10b-dihydropyrazolo[1,5-c][1,3]benzoxazine-5,4'-piperidine]
CID 41409769
2-(4-phenylphenyl)-1'-propan-2-ylspiro[1,10b-dihydropyrazolo[1,5-c][1,3]benzoxazine-5,4'-piperidine]
CID 3750158

Frequently Asked Questions

What is the IUPAC name of (10bR)-2-(3,4-dichlorophenyl)-1'-methylsulfonylspiro[1,10b-dihydropyrazolo[1,5-c][1,3]benzoxazine-5,4'-piperidine]?
The IUPAC name of (10bR)-2-(3,4-dichlorophenyl)-1'-methylsulfonylspiro[1,10b-dihydropyrazolo[1,5-c][1,3]benzoxazine-5,4'-piperidine] (CID 41010745) is (10bR)-2-(3,4-dichlorophenyl)-1'-methylsulfonylspiro[1,10b-dihydropyrazolo[1,5-c][1,3]benzoxazine-5,4'-piperidine].
What is the SMILES notation for (10bR)-2-(3,4-dichlorophenyl)-1'-methylsulfonylspiro[1,10b-dihydropyrazolo[1,5-c][1,3]benzoxazine-5,4'-piperidine]?
The canonical SMILES for (10bR)-2-(3,4-dichlorophenyl)-1'-methylsulfonylspiro[1,10b-dihydropyrazolo[1,5-c][1,3]benzoxazine-5,4'-piperidine] is CS(=O)(=O)N1CCC2(CC1)Oc1ccccc1[C@H]1CC(c3ccc(Cl)c(Cl)c3)=NN12.
What is the InChIKey of (10bR)-2-(3,4-dichlorophenyl)-1'-methylsulfonylspiro[1,10b-dihydropyrazolo[1,5-c][1,3]benzoxazine-5,4'-piperidine]?
The InChIKey is ZOUGZENMEYUFFD-LJQANCHMSA-N. The full InChI is InChI=1S/C21H21Cl2N3O3S/c1-30(27,28)25-10-8-21(9-11-25)26-19(15-4-2-3-5-20(15)29-21)13-18(24-26)14-6-7-16(22)17(23)12-14/h2-7,12,19H,8-11,13H2,1H3/t19-/m1/s1.
What are the key properties of (10bR)-2-(3,4-dichlorophenyl)-1'-methylsulfonylspiro[1,10b-dihydropyrazolo[1,5-c][1,3]benzoxazine-5,4'-piperidine]?
(10bR)-2-(3,4-dichlorophenyl)-1'-methylsulfonylspiro[1,10b-dihydropyrazolo[1,5-c][1,3]benzoxazine-5,4'-piperidine] has a molecular weight of 466.39 g/mol, XLogP of 4.29, 2 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (10bR)-2-(3,4-dichlorophenyl)-1'-methylsulfonylspiro[1,10b-dihydropyrazolo[1,5-c][1,3]benzoxazine-5,4'-piperidine] is sourced from PubChem (CID 41010745), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).