(4aR,8aS)-1-[4-(benzenesulfonyl)benzoyl]-2,3,4a,5,6,7,8,8a-octahydroquinolin-4-one

C22H23NO4S — CID 1269766

IUPAC(4aR,8aS)-1-[4-(benzenesulfonyl)benzoyl]-2,3,4a,5,6,7,8,8a-octahydroquinolin-4-one
SMILESO=C1CCN(C(=O)c2ccc(S(=O)(=O)c3ccccc3)cc2)[C@H]2CCCC[C@@H]12
InChIInChI=1S/C22H23NO4S/c24-21-14-15-23(20-9-5-4-8-19(20)21)22(25)16-10-12-18(13-11-16)28(26,27)17-6-2-1-3-7-17/h1-3,6-7,10-13,19-20H,4-5,8-9,14-15H2/t19-,20+/m1/s1
InChIKeyACKHYAGNJYIIKC-UXHICEINSA-N
MW397.50 g/mol
LogP3.49
Rot. Bonds3

About (4aR,8aS)-1-[4-(benzenesulfonyl)benzoyl]-2,3,4a,5,6,7,8,8a-octahydroquinolin-4-one

(4aR,8aS)-1-[4-(benzenesulfonyl)benzoyl]-2,3,4a,5,6,7,8,8a-octahydroquinolin-4-one (PubChem CID 1269766) has the molecular formula C22H23NO4S and a molecular weight of 397.50 g/mol. Its IUPAC name is (4aR,8aS)-1-[4-(benzenesulfonyl)benzoyl]-2,3,4a,5,6,7,8,8a-octahydroquinolin-4-one.

Molecular Properties

Compound Name(4aR,8aS)-1-[4-(benzenesulfonyl)benzoyl]-2,3,4a,5,6,7,8,8a-octahydroquinolin-4-one
PubChem CID1269766
Molecular FormulaC22H23NO4S
Molecular Weight397.50 g/mol
Exact Mass397.13
IUPAC Name(4aR,8aS)-1-[4-(benzenesulfonyl)benzoyl]-2,3,4a,5,6,7,8,8a-octahydroquinolin-4-one
SMILESO=C1CCN(C(=O)c2ccc(S(=O)(=O)c3ccccc3)cc2)[C@H]2CCCC[C@@H]12
InChIInChI=1S/C22H23NO4S/c24-21-14-15-23(20-9-5-4-8-19(20)21)22(25)16-10-12-18(13-11-16)28(26,27)17-6-2-1-3-7-17/h1-3,6-7,10-13,19-20H,4-5,8-9,14-15H2/t19-,20+/m1/s1
InChIKeyACKHYAGNJYIIKC-UXHICEINSA-N
XLogP3.49
TPSA71.52 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500397.50
LogP ≤ 53.49
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of (4aR,8aS)-1-[4-(benzenesulfonyl)benzoyl]-2,3,4a,5,6,7,8,8a-octahydroquinolin-4-one?
The IUPAC name of (4aR,8aS)-1-[4-(benzenesulfonyl)benzoyl]-2,3,4a,5,6,7,8,8a-octahydroquinolin-4-one (CID 1269766) is (4aR,8aS)-1-[4-(benzenesulfonyl)benzoyl]-2,3,4a,5,6,7,8,8a-octahydroquinolin-4-one.
What is the SMILES notation for (4aR,8aS)-1-[4-(benzenesulfonyl)benzoyl]-2,3,4a,5,6,7,8,8a-octahydroquinolin-4-one?
The canonical SMILES for (4aR,8aS)-1-[4-(benzenesulfonyl)benzoyl]-2,3,4a,5,6,7,8,8a-octahydroquinolin-4-one is O=C1CCN(C(=O)c2ccc(S(=O)(=O)c3ccccc3)cc2)[C@H]2CCCC[C@@H]12.
What is the InChIKey of (4aR,8aS)-1-[4-(benzenesulfonyl)benzoyl]-2,3,4a,5,6,7,8,8a-octahydroquinolin-4-one?
The InChIKey is ACKHYAGNJYIIKC-UXHICEINSA-N. The full InChI is InChI=1S/C22H23NO4S/c24-21-14-15-23(20-9-5-4-8-19(20)21)22(25)16-10-12-18(13-11-16)28(26,27)17-6-2-1-3-7-17/h1-3,6-7,10-13,19-20H,4-5,8-9,14-15H2/t19-,20+/m1/s1.
What are the key properties of (4aR,8aS)-1-[4-(benzenesulfonyl)benzoyl]-2,3,4a,5,6,7,8,8a-octahydroquinolin-4-one?
(4aR,8aS)-1-[4-(benzenesulfonyl)benzoyl]-2,3,4a,5,6,7,8,8a-octahydroquinolin-4-one has a molecular weight of 397.50 g/mol, XLogP of 3.49, 3 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (4aR,8aS)-1-[4-(benzenesulfonyl)benzoyl]-2,3,4a,5,6,7,8,8a-octahydroquinolin-4-one is sourced from PubChem (CID 1269766), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).