(4aS,10bS)-9-chloro-1'-pyrrolidin-1-ylsulfonylspiro[3,4,4a,10b-tetrahydro-2H-pyrano[3,2-c]chromene-5,4'-piperidine]

C20H27ClN2O4S — CID 110144291

IUPAC(4aS,10bS)-9-chloro-1'-pyrrolidin-1-ylsulfonylspiro[3,4,4a,10b-tetrahydro-2H-pyrano[3,2-c]chromene-5,4'-piperidine]
SMILESO=S(=O)(N1CCCC1)N1CCC2(CC1)Oc1ccc(Cl)cc1[C@H]1OCCC[C@@H]12
InChIInChI=1S/C20H27ClN2O4S/c21-15-5-6-18-16(14-15)19-17(4-3-13-26-19)20(27-18)7-11-23(12-8-20)28(24,25)22-9-1-2-10-22/h5-6,14,17,19H,1-4,7-13H2/t17-,19+/m0/s1
InChIKeyBVVCABVNCFGGJR-PKOBYXMFSA-N
MW426.97 g/mol
LogP3.38
Rot. Bonds2

About (4aS,10bS)-9-chloro-1'-pyrrolidin-1-ylsulfonylspiro[3,4,4a,10b-tetrahydro-2H-pyrano[3,2-c]chromene-5,4'-piperidine]

(4aS,10bS)-9-chloro-1'-pyrrolidin-1-ylsulfonylspiro[3,4,4a,10b-tetrahydro-2H-pyrano[3,2-c]chromene-5,4'-piperidine] (PubChem CID 110144291) has the molecular formula C20H27ClN2O4S and a molecular weight of 426.97 g/mol. Its IUPAC name is (4aS,10bS)-9-chloro-1'-pyrrolidin-1-ylsulfonylspiro[3,4,4a,10b-tetrahydro-2H-pyrano[3,2-c]chromene-5,4'-piperidine].

Molecular Properties

Compound Name(4aS,10bS)-9-chloro-1'-pyrrolidin-1-ylsulfonylspiro[3,4,4a,10b-tetrahydro-2H-pyrano[3,2-c]chromene-5,4'-piperidine]
PubChem CID110144291
Molecular FormulaC20H27ClN2O4S
Molecular Weight426.97 g/mol
Exact Mass426.14
IUPAC Name(4aS,10bS)-9-chloro-1'-pyrrolidin-1-ylsulfonylspiro[3,4,4a,10b-tetrahydro-2H-pyrano[3,2-c]chromene-5,4'-piperidine]
SMILESO=S(=O)(N1CCCC1)N1CCC2(CC1)Oc1ccc(Cl)cc1[C@H]1OCCC[C@@H]12
InChIInChI=1S/C20H27ClN2O4S/c21-15-5-6-18-16(14-15)19-17(4-3-13-26-19)20(27-18)7-11-23(12-8-20)28(24,25)22-9-1-2-10-22/h5-6,14,17,19H,1-4,7-13H2/t17-,19+/m0/s1
InChIKeyBVVCABVNCFGGJR-PKOBYXMFSA-N
XLogP3.38
TPSA59.08 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500426.97
LogP ≤ 53.38
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Analyze (4aS,10bS)-9-chloro-1'-pyrrolidin-1-ylsulfonylspiro[3,4,4a,10b-tetrahydro-2H-pyrano[3,2-c]chromene-5,4'-piperidine] with MolForge

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Frequently Asked Questions

What is the IUPAC name of (4aS,10bS)-9-chloro-1'-pyrrolidin-1-ylsulfonylspiro[3,4,4a,10b-tetrahydro-2H-pyrano[3,2-c]chromene-5,4'-piperidine]?
The IUPAC name of (4aS,10bS)-9-chloro-1'-pyrrolidin-1-ylsulfonylspiro[3,4,4a,10b-tetrahydro-2H-pyrano[3,2-c]chromene-5,4'-piperidine] (CID 110144291) is (4aS,10bS)-9-chloro-1'-pyrrolidin-1-ylsulfonylspiro[3,4,4a,10b-tetrahydro-2H-pyrano[3,2-c]chromene-5,4'-piperidine].
What is the SMILES notation for (4aS,10bS)-9-chloro-1'-pyrrolidin-1-ylsulfonylspiro[3,4,4a,10b-tetrahydro-2H-pyrano[3,2-c]chromene-5,4'-piperidine]?
The canonical SMILES for (4aS,10bS)-9-chloro-1'-pyrrolidin-1-ylsulfonylspiro[3,4,4a,10b-tetrahydro-2H-pyrano[3,2-c]chromene-5,4'-piperidine] is O=S(=O)(N1CCCC1)N1CCC2(CC1)Oc1ccc(Cl)cc1[C@H]1OCCC[C@@H]12.
What is the InChIKey of (4aS,10bS)-9-chloro-1'-pyrrolidin-1-ylsulfonylspiro[3,4,4a,10b-tetrahydro-2H-pyrano[3,2-c]chromene-5,4'-piperidine]?
The InChIKey is BVVCABVNCFGGJR-PKOBYXMFSA-N. The full InChI is InChI=1S/C20H27ClN2O4S/c21-15-5-6-18-16(14-15)19-17(4-3-13-26-19)20(27-18)7-11-23(12-8-20)28(24,25)22-9-1-2-10-22/h5-6,14,17,19H,1-4,7-13H2/t17-,19+/m0/s1.
What are the key properties of (4aS,10bS)-9-chloro-1'-pyrrolidin-1-ylsulfonylspiro[3,4,4a,10b-tetrahydro-2H-pyrano[3,2-c]chromene-5,4'-piperidine]?
(4aS,10bS)-9-chloro-1'-pyrrolidin-1-ylsulfonylspiro[3,4,4a,10b-tetrahydro-2H-pyrano[3,2-c]chromene-5,4'-piperidine] has a molecular weight of 426.97 g/mol, XLogP of 3.38, 2 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (4aS,10bS)-9-chloro-1'-pyrrolidin-1-ylsulfonylspiro[3,4,4a,10b-tetrahydro-2H-pyrano[3,2-c]chromene-5,4'-piperidine] is sourced from PubChem (CID 110144291), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).