(3S,4R)-N-[(4-fluorophenyl)methyl]-1,1-dioxo-4-thiophen-2-ylsulfonylthiolan-3-amine

C15H16FNO4S3 — CID 20897678

IUPAC(3S,4R)-N-[(4-fluorophenyl)methyl]-1,1-dioxo-4-thiophen-2-ylsulfonylthiolan-3-amine
SMILESO=S1(=O)C[C@H](NCc2ccc(F)cc2)[C@@H](S(=O)(=O)c2cccs2)C1
InChIInChI=1S/C15H16FNO4S3/c16-12-5-3-11(4-6-12)8-17-13-9-23(18,19)10-14(13)24(20,21)15-2-1-7-22-15/h1-7,13-14,17H,8-10H2/t13-,14-/m0/s1
InChIKeyDRBQRJWYGXMFJW-KBPBESRZSA-N
MW389.50 g/mol
LogP1.62
Rot. Bonds5

About (3S,4R)-N-[(4-fluorophenyl)methyl]-1,1-dioxo-4-thiophen-2-ylsulfonylthiolan-3-amine

(3S,4R)-N-[(4-fluorophenyl)methyl]-1,1-dioxo-4-thiophen-2-ylsulfonylthiolan-3-amine (PubChem CID 20897678) has the molecular formula C15H16FNO4S3 and a molecular weight of 389.50 g/mol. Its IUPAC name is (3S,4R)-N-[(4-fluorophenyl)methyl]-1,1-dioxo-4-thiophen-2-ylsulfonylthiolan-3-amine.

Molecular Properties

Compound Name(3S,4R)-N-[(4-fluorophenyl)methyl]-1,1-dioxo-4-thiophen-2-ylsulfonylthiolan-3-amine
PubChem CID20897678
Molecular FormulaC15H16FNO4S3
Molecular Weight389.50 g/mol
Exact Mass389.02
IUPAC Name(3S,4R)-N-[(4-fluorophenyl)methyl]-1,1-dioxo-4-thiophen-2-ylsulfonylthiolan-3-amine
SMILESO=S1(=O)C[C@H](NCc2ccc(F)cc2)[C@@H](S(=O)(=O)c2cccs2)C1
InChIInChI=1S/C15H16FNO4S3/c16-12-5-3-11(4-6-12)8-17-13-9-23(18,19)10-14(13)24(20,21)15-2-1-7-22-15/h1-7,13-14,17H,8-10H2/t13-,14-/m0/s1
InChIKeyDRBQRJWYGXMFJW-KBPBESRZSA-N
XLogP1.62
TPSA80.31 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500389.50
LogP ≤ 51.62
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of (3S,4R)-N-[(4-fluorophenyl)methyl]-1,1-dioxo-4-thiophen-2-ylsulfonylthiolan-3-amine?
The IUPAC name of (3S,4R)-N-[(4-fluorophenyl)methyl]-1,1-dioxo-4-thiophen-2-ylsulfonylthiolan-3-amine (CID 20897678) is (3S,4R)-N-[(4-fluorophenyl)methyl]-1,1-dioxo-4-thiophen-2-ylsulfonylthiolan-3-amine.
What is the SMILES notation for (3S,4R)-N-[(4-fluorophenyl)methyl]-1,1-dioxo-4-thiophen-2-ylsulfonylthiolan-3-amine?
The canonical SMILES for (3S,4R)-N-[(4-fluorophenyl)methyl]-1,1-dioxo-4-thiophen-2-ylsulfonylthiolan-3-amine is O=S1(=O)C[C@H](NCc2ccc(F)cc2)[C@@H](S(=O)(=O)c2cccs2)C1.
What is the InChIKey of (3S,4R)-N-[(4-fluorophenyl)methyl]-1,1-dioxo-4-thiophen-2-ylsulfonylthiolan-3-amine?
The InChIKey is DRBQRJWYGXMFJW-KBPBESRZSA-N. The full InChI is InChI=1S/C15H16FNO4S3/c16-12-5-3-11(4-6-12)8-17-13-9-23(18,19)10-14(13)24(20,21)15-2-1-7-22-15/h1-7,13-14,17H,8-10H2/t13-,14-/m0/s1.
What are the key properties of (3S,4R)-N-[(4-fluorophenyl)methyl]-1,1-dioxo-4-thiophen-2-ylsulfonylthiolan-3-amine?
(3S,4R)-N-[(4-fluorophenyl)methyl]-1,1-dioxo-4-thiophen-2-ylsulfonylthiolan-3-amine has a molecular weight of 389.50 g/mol, XLogP of 1.62, 5 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (3S,4R)-N-[(4-fluorophenyl)methyl]-1,1-dioxo-4-thiophen-2-ylsulfonylthiolan-3-amine is sourced from PubChem (CID 20897678), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).