N-[[4-(aminomethyl)-1,1-dioxothian-4-yl]methyl]-1,1,1-trifluoromethanesulfonamide

C8H15F3N2O4S2 — CID 70034374

IUPACN-[[4-(aminomethyl)-1,1-dioxothian-4-yl]methyl]-1,1,1-trifluoromethanesulfonamide
SMILESNCC1(CNS(=O)(=O)C(F)(F)F)CCS(=O)(=O)CC1
InChIInChI=1S/C8H15F3N2O4S2/c9-8(10,11)19(16,17)13-6-7(5-12)1-3-18(14,15)4-2-7/h13H,1-6,12H2
InChIKeyPDWUDJMTZKBWKD-UHFFFAOYSA-N
MW324.35 g/mol
LogP-0.42
Rot. Bonds4

About N-[[4-(aminomethyl)-1,1-dioxothian-4-yl]methyl]-1,1,1-trifluoromethanesulfonamide

N-[[4-(aminomethyl)-1,1-dioxothian-4-yl]methyl]-1,1,1-trifluoromethanesulfonamide (PubChem CID 70034374) has the molecular formula C8H15F3N2O4S2 and a molecular weight of 324.35 g/mol. Its IUPAC name is N-[[4-(aminomethyl)-1,1-dioxothian-4-yl]methyl]-1,1,1-trifluoromethanesulfonamide.

Molecular Properties

Compound NameN-[[4-(aminomethyl)-1,1-dioxothian-4-yl]methyl]-1,1,1-trifluoromethanesulfonamide
PubChem CID70034374
Molecular FormulaC8H15F3N2O4S2
Molecular Weight324.35 g/mol
Exact Mass324.04
IUPAC NameN-[[4-(aminomethyl)-1,1-dioxothian-4-yl]methyl]-1,1,1-trifluoromethanesulfonamide
SMILESNCC1(CNS(=O)(=O)C(F)(F)F)CCS(=O)(=O)CC1
InChIInChI=1S/C8H15F3N2O4S2/c9-8(10,11)19(16,17)13-6-7(5-12)1-3-18(14,15)4-2-7/h13H,1-6,12H2
InChIKeyPDWUDJMTZKBWKD-UHFFFAOYSA-N
XLogP-0.42
TPSA106.33 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500324.35
LogP ≤ 5-0.42
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of N-[[4-(aminomethyl)-1,1-dioxothian-4-yl]methyl]-1,1,1-trifluoromethanesulfonamide?
The IUPAC name of N-[[4-(aminomethyl)-1,1-dioxothian-4-yl]methyl]-1,1,1-trifluoromethanesulfonamide (CID 70034374) is N-[[4-(aminomethyl)-1,1-dioxothian-4-yl]methyl]-1,1,1-trifluoromethanesulfonamide.
What is the SMILES notation for N-[[4-(aminomethyl)-1,1-dioxothian-4-yl]methyl]-1,1,1-trifluoromethanesulfonamide?
The canonical SMILES for N-[[4-(aminomethyl)-1,1-dioxothian-4-yl]methyl]-1,1,1-trifluoromethanesulfonamide is NCC1(CNS(=O)(=O)C(F)(F)F)CCS(=O)(=O)CC1.
What is the InChIKey of N-[[4-(aminomethyl)-1,1-dioxothian-4-yl]methyl]-1,1,1-trifluoromethanesulfonamide?
The InChIKey is PDWUDJMTZKBWKD-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H15F3N2O4S2/c9-8(10,11)19(16,17)13-6-7(5-12)1-3-18(14,15)4-2-7/h13H,1-6,12H2.
What are the key properties of N-[[4-(aminomethyl)-1,1-dioxothian-4-yl]methyl]-1,1,1-trifluoromethanesulfonamide?
N-[[4-(aminomethyl)-1,1-dioxothian-4-yl]methyl]-1,1,1-trifluoromethanesulfonamide has a molecular weight of 324.35 g/mol, XLogP of -0.42, 4 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[[4-(aminomethyl)-1,1-dioxothian-4-yl]methyl]-1,1,1-trifluoromethanesulfonamide is sourced from PubChem (CID 70034374), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).