[(4aS,8aR)-3,4,4a,5,6,7,8,8a-octahydro-1H-isoquinolin-2-yl]-(4-chloro-3-pyrrolidin-1-ylsulfonylphenyl)methanone

C20H27ClN2O3S — CID 8803123

IUPAC[(4aS,8aR)-3,4,4a,5,6,7,8,8a-octahydro-1H-isoquinolin-2-yl]-(4-chloro-3-pyrrolidin-1-ylsulfonylphenyl)methanone
SMILESO=C(c1ccc(Cl)c(S(=O)(=O)N2CCCC2)c1)N1CC[C@@H]2CCCC[C@H]2C1
InChIInChI=1S/C20H27ClN2O3S/c21-18-8-7-16(13-19(18)27(25,26)23-10-3-4-11-23)20(24)22-12-9-15-5-1-2-6-17(15)14-22/h7-8,13,15,17H,1-6,9-12,14H2/t15-,17-/m0/s1
InChIKeyDIZIUMQHNNQQSK-RDJZCZTQSA-N
MW410.97 g/mol
LogP3.78
Rot. Bonds3

About [(4aS,8aR)-3,4,4a,5,6,7,8,8a-octahydro-1H-isoquinolin-2-yl]-(4-chloro-3-pyrrolidin-1-ylsulfonylphenyl)methanone

[(4aS,8aR)-3,4,4a,5,6,7,8,8a-octahydro-1H-isoquinolin-2-yl]-(4-chloro-3-pyrrolidin-1-ylsulfonylphenyl)methanone (PubChem CID 8803123) has the molecular formula C20H27ClN2O3S and a molecular weight of 410.97 g/mol. Its IUPAC name is [(4aS,8aR)-3,4,4a,5,6,7,8,8a-octahydro-1H-isoquinolin-2-yl]-(4-chloro-3-pyrrolidin-1-ylsulfonylphenyl)methanone.

Molecular Properties

Compound Name[(4aS,8aR)-3,4,4a,5,6,7,8,8a-octahydro-1H-isoquinolin-2-yl]-(4-chloro-3-pyrrolidin-1-ylsulfonylphenyl)methanone
PubChem CID8803123
Molecular FormulaC20H27ClN2O3S
Molecular Weight410.97 g/mol
Exact Mass410.14
IUPAC Name[(4aS,8aR)-3,4,4a,5,6,7,8,8a-octahydro-1H-isoquinolin-2-yl]-(4-chloro-3-pyrrolidin-1-ylsulfonylphenyl)methanone
SMILESO=C(c1ccc(Cl)c(S(=O)(=O)N2CCCC2)c1)N1CC[C@@H]2CCCC[C@H]2C1
InChIInChI=1S/C20H27ClN2O3S/c21-18-8-7-16(13-19(18)27(25,26)23-10-3-4-11-23)20(24)22-12-9-15-5-1-2-6-17(15)14-22/h7-8,13,15,17H,1-6,9-12,14H2/t15-,17-/m0/s1
InChIKeyDIZIUMQHNNQQSK-RDJZCZTQSA-N
XLogP3.78
TPSA57.69 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500410.97
LogP ≤ 53.78
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Analyze [(4aS,8aR)-3,4,4a,5,6,7,8,8a-octahydro-1H-isoquinolin-2-yl]-(4-chloro-3-pyrrolidin-1-ylsulfonylphenyl)methanone with MolForge

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Frequently Asked Questions

What is the IUPAC name of [(4aS,8aR)-3,4,4a,5,6,7,8,8a-octahydro-1H-isoquinolin-2-yl]-(4-chloro-3-pyrrolidin-1-ylsulfonylphenyl)methanone?
The IUPAC name of [(4aS,8aR)-3,4,4a,5,6,7,8,8a-octahydro-1H-isoquinolin-2-yl]-(4-chloro-3-pyrrolidin-1-ylsulfonylphenyl)methanone (CID 8803123) is [(4aS,8aR)-3,4,4a,5,6,7,8,8a-octahydro-1H-isoquinolin-2-yl]-(4-chloro-3-pyrrolidin-1-ylsulfonylphenyl)methanone.
What is the SMILES notation for [(4aS,8aR)-3,4,4a,5,6,7,8,8a-octahydro-1H-isoquinolin-2-yl]-(4-chloro-3-pyrrolidin-1-ylsulfonylphenyl)methanone?
The canonical SMILES for [(4aS,8aR)-3,4,4a,5,6,7,8,8a-octahydro-1H-isoquinolin-2-yl]-(4-chloro-3-pyrrolidin-1-ylsulfonylphenyl)methanone is O=C(c1ccc(Cl)c(S(=O)(=O)N2CCCC2)c1)N1CC[C@@H]2CCCC[C@H]2C1.
What is the InChIKey of [(4aS,8aR)-3,4,4a,5,6,7,8,8a-octahydro-1H-isoquinolin-2-yl]-(4-chloro-3-pyrrolidin-1-ylsulfonylphenyl)methanone?
The InChIKey is DIZIUMQHNNQQSK-RDJZCZTQSA-N. The full InChI is InChI=1S/C20H27ClN2O3S/c21-18-8-7-16(13-19(18)27(25,26)23-10-3-4-11-23)20(24)22-12-9-15-5-1-2-6-17(15)14-22/h7-8,13,15,17H,1-6,9-12,14H2/t15-,17-/m0/s1.
What are the key properties of [(4aS,8aR)-3,4,4a,5,6,7,8,8a-octahydro-1H-isoquinolin-2-yl]-(4-chloro-3-pyrrolidin-1-ylsulfonylphenyl)methanone?
[(4aS,8aR)-3,4,4a,5,6,7,8,8a-octahydro-1H-isoquinolin-2-yl]-(4-chloro-3-pyrrolidin-1-ylsulfonylphenyl)methanone has a molecular weight of 410.97 g/mol, XLogP of 3.78, 3 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for [(4aS,8aR)-3,4,4a,5,6,7,8,8a-octahydro-1H-isoquinolin-2-yl]-(4-chloro-3-pyrrolidin-1-ylsulfonylphenyl)methanone is sourced from PubChem (CID 8803123), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).