(3S,4R)-1,1-dioxo-N-(1-phenylethyl)-4-thiophen-2-ylsulfonylthiolan-3-amine

C16H19NO4S3 — CID 20897675

IUPAC(3S,4R)-1,1-dioxo-N-(1-phenylethyl)-4-thiophen-2-ylsulfonylthiolan-3-amine
SMILESCC(N[C@H]1CS(=O)(=O)C[C@@H]1S(=O)(=O)c1cccs1)c1ccccc1
InChIInChI=1S/C16H19NO4S3/c1-12(13-6-3-2-4-7-13)17-14-10-23(18,19)11-15(14)24(20,21)16-8-5-9-22-16/h2-9,12,14-15,17H,10-11H2,1H3/t12?,14-,15-/m0/s1
InChIKeyPGTJNPLCXXAJNY-ZRNAQANOSA-N
MW385.53 g/mol
LogP2.04
Rot. Bonds5

About (3S,4R)-1,1-dioxo-N-(1-phenylethyl)-4-thiophen-2-ylsulfonylthiolan-3-amine

(3S,4R)-1,1-dioxo-N-(1-phenylethyl)-4-thiophen-2-ylsulfonylthiolan-3-amine (PubChem CID 20897675) has the molecular formula C16H19NO4S3 and a molecular weight of 385.53 g/mol. Its IUPAC name is (3S,4R)-1,1-dioxo-N-(1-phenylethyl)-4-thiophen-2-ylsulfonylthiolan-3-amine.

Molecular Properties

Compound Name(3S,4R)-1,1-dioxo-N-(1-phenylethyl)-4-thiophen-2-ylsulfonylthiolan-3-amine
PubChem CID20897675
Molecular FormulaC16H19NO4S3
Molecular Weight385.53 g/mol
Exact Mass385.05
IUPAC Name(3S,4R)-1,1-dioxo-N-(1-phenylethyl)-4-thiophen-2-ylsulfonylthiolan-3-amine
SMILESCC(N[C@H]1CS(=O)(=O)C[C@@H]1S(=O)(=O)c1cccs1)c1ccccc1
InChIInChI=1S/C16H19NO4S3/c1-12(13-6-3-2-4-7-13)17-14-10-23(18,19)11-15(14)24(20,21)16-8-5-9-22-16/h2-9,12,14-15,17H,10-11H2,1H3/t12?,14-,15-/m0/s1
InChIKeyPGTJNPLCXXAJNY-ZRNAQANOSA-N
XLogP2.04
TPSA80.31 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500385.53
LogP ≤ 52.04
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of (3S,4R)-1,1-dioxo-N-(1-phenylethyl)-4-thiophen-2-ylsulfonylthiolan-3-amine?
The IUPAC name of (3S,4R)-1,1-dioxo-N-(1-phenylethyl)-4-thiophen-2-ylsulfonylthiolan-3-amine (CID 20897675) is (3S,4R)-1,1-dioxo-N-(1-phenylethyl)-4-thiophen-2-ylsulfonylthiolan-3-amine.
What is the SMILES notation for (3S,4R)-1,1-dioxo-N-(1-phenylethyl)-4-thiophen-2-ylsulfonylthiolan-3-amine?
The canonical SMILES for (3S,4R)-1,1-dioxo-N-(1-phenylethyl)-4-thiophen-2-ylsulfonylthiolan-3-amine is CC(N[C@H]1CS(=O)(=O)C[C@@H]1S(=O)(=O)c1cccs1)c1ccccc1.
What is the InChIKey of (3S,4R)-1,1-dioxo-N-(1-phenylethyl)-4-thiophen-2-ylsulfonylthiolan-3-amine?
The InChIKey is PGTJNPLCXXAJNY-ZRNAQANOSA-N. The full InChI is InChI=1S/C16H19NO4S3/c1-12(13-6-3-2-4-7-13)17-14-10-23(18,19)11-15(14)24(20,21)16-8-5-9-22-16/h2-9,12,14-15,17H,10-11H2,1H3/t12?,14-,15-/m0/s1.
What are the key properties of (3S,4R)-1,1-dioxo-N-(1-phenylethyl)-4-thiophen-2-ylsulfonylthiolan-3-amine?
(3S,4R)-1,1-dioxo-N-(1-phenylethyl)-4-thiophen-2-ylsulfonylthiolan-3-amine has a molecular weight of 385.53 g/mol, XLogP of 2.04, 5 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (3S,4R)-1,1-dioxo-N-(1-phenylethyl)-4-thiophen-2-ylsulfonylthiolan-3-amine is sourced from PubChem (CID 20897675), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).