N-[(4aS,6R,8aR)-2,3,4a,5,6,7,8,8a-octahydrobenzo[b][1,4]dioxin-6-yl]-1-phenylmethanesulfonamide

C15H21NO4S — CID 124877063

IUPACN-[(4aS,6R,8aR)-2,3,4a,5,6,7,8,8a-octahydrobenzo[b][1,4]dioxin-6-yl]-1-phenylmethanesulfonamide
SMILESO=S(=O)(Cc1ccccc1)N[C@@H]1CC[C@H]2OCCO[C@H]2C1
InChIInChI=1S/C15H21NO4S/c17-21(18,11-12-4-2-1-3-5-12)16-13-6-7-14-15(10-13)20-9-8-19-14/h1-5,13-16H,6-11H2/t13-,14-,15+/m1/s1
InChIKeyQYDUWDUVWWFWMI-KFWWJZLASA-N
MW311.40 g/mol
LogP1.44
Rot. Bonds4

About N-[(4aS,6R,8aR)-2,3,4a,5,6,7,8,8a-octahydrobenzo[b][1,4]dioxin-6-yl]-1-phenylmethanesulfonamide

N-[(4aS,6R,8aR)-2,3,4a,5,6,7,8,8a-octahydrobenzo[b][1,4]dioxin-6-yl]-1-phenylmethanesulfonamide (PubChem CID 124877063) has the molecular formula C15H21NO4S and a molecular weight of 311.40 g/mol. Its IUPAC name is N-[(4aS,6R,8aR)-2,3,4a,5,6,7,8,8a-octahydrobenzo[b][1,4]dioxin-6-yl]-1-phenylmethanesulfonamide.

Molecular Properties

Compound NameN-[(4aS,6R,8aR)-2,3,4a,5,6,7,8,8a-octahydrobenzo[b][1,4]dioxin-6-yl]-1-phenylmethanesulfonamide
PubChem CID124877063
Molecular FormulaC15H21NO4S
Molecular Weight311.40 g/mol
Exact Mass311.12
IUPAC NameN-[(4aS,6R,8aR)-2,3,4a,5,6,7,8,8a-octahydrobenzo[b][1,4]dioxin-6-yl]-1-phenylmethanesulfonamide
SMILESO=S(=O)(Cc1ccccc1)N[C@@H]1CC[C@H]2OCCO[C@H]2C1
InChIInChI=1S/C15H21NO4S/c17-21(18,11-12-4-2-1-3-5-12)16-13-6-7-14-15(10-13)20-9-8-19-14/h1-5,13-16H,6-11H2/t13-,14-,15+/m1/s1
InChIKeyQYDUWDUVWWFWMI-KFWWJZLASA-N
XLogP1.44
TPSA64.63 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500311.40
LogP ≤ 51.44
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of N-[(4aS,6R,8aR)-2,3,4a,5,6,7,8,8a-octahydrobenzo[b][1,4]dioxin-6-yl]-1-phenylmethanesulfonamide?
The IUPAC name of N-[(4aS,6R,8aR)-2,3,4a,5,6,7,8,8a-octahydrobenzo[b][1,4]dioxin-6-yl]-1-phenylmethanesulfonamide (CID 124877063) is N-[(4aS,6R,8aR)-2,3,4a,5,6,7,8,8a-octahydrobenzo[b][1,4]dioxin-6-yl]-1-phenylmethanesulfonamide.
What is the SMILES notation for N-[(4aS,6R,8aR)-2,3,4a,5,6,7,8,8a-octahydrobenzo[b][1,4]dioxin-6-yl]-1-phenylmethanesulfonamide?
The canonical SMILES for N-[(4aS,6R,8aR)-2,3,4a,5,6,7,8,8a-octahydrobenzo[b][1,4]dioxin-6-yl]-1-phenylmethanesulfonamide is O=S(=O)(Cc1ccccc1)N[C@@H]1CC[C@H]2OCCO[C@H]2C1.
What is the InChIKey of N-[(4aS,6R,8aR)-2,3,4a,5,6,7,8,8a-octahydrobenzo[b][1,4]dioxin-6-yl]-1-phenylmethanesulfonamide?
The InChIKey is QYDUWDUVWWFWMI-KFWWJZLASA-N. The full InChI is InChI=1S/C15H21NO4S/c17-21(18,11-12-4-2-1-3-5-12)16-13-6-7-14-15(10-13)20-9-8-19-14/h1-5,13-16H,6-11H2/t13-,14-,15+/m1/s1.
What are the key properties of N-[(4aS,6R,8aR)-2,3,4a,5,6,7,8,8a-octahydrobenzo[b][1,4]dioxin-6-yl]-1-phenylmethanesulfonamide?
N-[(4aS,6R,8aR)-2,3,4a,5,6,7,8,8a-octahydrobenzo[b][1,4]dioxin-6-yl]-1-phenylmethanesulfonamide has a molecular weight of 311.40 g/mol, XLogP of 1.44, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(4aS,6R,8aR)-2,3,4a,5,6,7,8,8a-octahydrobenzo[b][1,4]dioxin-6-yl]-1-phenylmethanesulfonamide is sourced from PubChem (CID 124877063), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).