N-[3-[1-[(1,1-dioxothian-4-yl)methylamino]ethyl]phenyl]acetamide

C16H24N2O3S — CID 75441561

IUPACN-[3-[1-[(1,1-dioxothian-4-yl)methylamino]ethyl]phenyl]acetamide
SMILESCC(=O)Nc1cccc(C(C)NCC2CCS(=O)(=O)CC2)c1
InChIInChI=1S/C16H24N2O3S/c1-12(15-4-3-5-16(10-15)18-13(2)19)17-11-14-6-8-22(20,21)9-7-14/h3-5,10,12,14,17H,6-9,11H2,1-2H3,(H,18,19)
InChIKeySBDPJYGTGUIFFF-UHFFFAOYSA-N
MW324.45 g/mol
LogP2.12
Rot. Bonds5

About N-[3-[1-[(1,1-dioxothian-4-yl)methylamino]ethyl]phenyl]acetamide

N-[3-[1-[(1,1-dioxothian-4-yl)methylamino]ethyl]phenyl]acetamide (PubChem CID 75441561) has the molecular formula C16H24N2O3S and a molecular weight of 324.45 g/mol. Its IUPAC name is N-[3-[1-[(1,1-dioxothian-4-yl)methylamino]ethyl]phenyl]acetamide.

Molecular Properties

Compound NameN-[3-[1-[(1,1-dioxothian-4-yl)methylamino]ethyl]phenyl]acetamide
PubChem CID75441561
Molecular FormulaC16H24N2O3S
Molecular Weight324.45 g/mol
Exact Mass324.15
IUPAC NameN-[3-[1-[(1,1-dioxothian-4-yl)methylamino]ethyl]phenyl]acetamide
SMILESCC(=O)Nc1cccc(C(C)NCC2CCS(=O)(=O)CC2)c1
InChIInChI=1S/C16H24N2O3S/c1-12(15-4-3-5-16(10-15)18-13(2)19)17-11-14-6-8-22(20,21)9-7-14/h3-5,10,12,14,17H,6-9,11H2,1-2H3,(H,18,19)
InChIKeySBDPJYGTGUIFFF-UHFFFAOYSA-N
XLogP2.12
TPSA75.27 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500324.45
LogP ≤ 52.12
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of N-[3-[1-[(1,1-dioxothian-4-yl)methylamino]ethyl]phenyl]acetamide?
The IUPAC name of N-[3-[1-[(1,1-dioxothian-4-yl)methylamino]ethyl]phenyl]acetamide (CID 75441561) is N-[3-[1-[(1,1-dioxothian-4-yl)methylamino]ethyl]phenyl]acetamide.
What is the SMILES notation for N-[3-[1-[(1,1-dioxothian-4-yl)methylamino]ethyl]phenyl]acetamide?
The canonical SMILES for N-[3-[1-[(1,1-dioxothian-4-yl)methylamino]ethyl]phenyl]acetamide is CC(=O)Nc1cccc(C(C)NCC2CCS(=O)(=O)CC2)c1.
What is the InChIKey of N-[3-[1-[(1,1-dioxothian-4-yl)methylamino]ethyl]phenyl]acetamide?
The InChIKey is SBDPJYGTGUIFFF-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H24N2O3S/c1-12(15-4-3-5-16(10-15)18-13(2)19)17-11-14-6-8-22(20,21)9-7-14/h3-5,10,12,14,17H,6-9,11H2,1-2H3,(H,18,19).
What are the key properties of N-[3-[1-[(1,1-dioxothian-4-yl)methylamino]ethyl]phenyl]acetamide?
N-[3-[1-[(1,1-dioxothian-4-yl)methylamino]ethyl]phenyl]acetamide has a molecular weight of 324.45 g/mol, XLogP of 2.12, 5 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-[3-[1-[(1,1-dioxothian-4-yl)methylamino]ethyl]phenyl]acetamide is sourced from PubChem (CID 75441561), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).