(3S,4R)-4-(4-fluoro-3-methylphenyl)sulfonyl-1,1-dioxo-N-pentylthiolan-3-amine

C16H24FNO4S2 — CID 20898018

IUPAC(3S,4R)-4-(4-fluoro-3-methylphenyl)sulfonyl-1,1-dioxo-N-pentylthiolan-3-amine
SMILESCCCCCN[C@H]1CS(=O)(=O)C[C@@H]1S(=O)(=O)c1ccc(F)c(C)c1
InChIInChI=1S/C16H24FNO4S2/c1-3-4-5-8-18-15-10-23(19,20)11-16(15)24(21,22)13-6-7-14(17)12(2)9-13/h6-7,9,15-16,18H,3-5,8,10-11H2,1-2H3/t15-,16-/m0/s1
InChIKeyYJGRVXNUPFLNSV-HOTGVXAUSA-N
MW377.50 g/mol
LogP1.85
Rot. Bonds7

About (3S,4R)-4-(4-fluoro-3-methylphenyl)sulfonyl-1,1-dioxo-N-pentylthiolan-3-amine

(3S,4R)-4-(4-fluoro-3-methylphenyl)sulfonyl-1,1-dioxo-N-pentylthiolan-3-amine (PubChem CID 20898018) has the molecular formula C16H24FNO4S2 and a molecular weight of 377.50 g/mol. Its IUPAC name is (3S,4R)-4-(4-fluoro-3-methylphenyl)sulfonyl-1,1-dioxo-N-pentylthiolan-3-amine.

Molecular Properties

Compound Name(3S,4R)-4-(4-fluoro-3-methylphenyl)sulfonyl-1,1-dioxo-N-pentylthiolan-3-amine
PubChem CID20898018
Molecular FormulaC16H24FNO4S2
Molecular Weight377.50 g/mol
Exact Mass377.11
IUPAC Name(3S,4R)-4-(4-fluoro-3-methylphenyl)sulfonyl-1,1-dioxo-N-pentylthiolan-3-amine
SMILESCCCCCN[C@H]1CS(=O)(=O)C[C@@H]1S(=O)(=O)c1ccc(F)c(C)c1
InChIInChI=1S/C16H24FNO4S2/c1-3-4-5-8-18-15-10-23(19,20)11-16(15)24(21,22)13-6-7-14(17)12(2)9-13/h6-7,9,15-16,18H,3-5,8,10-11H2,1-2H3/t15-,16-/m0/s1
InChIKeyYJGRVXNUPFLNSV-HOTGVXAUSA-N
XLogP1.85
TPSA80.31 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500377.50
LogP ≤ 51.85
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of (3S,4R)-4-(4-fluoro-3-methylphenyl)sulfonyl-1,1-dioxo-N-pentylthiolan-3-amine?
The IUPAC name of (3S,4R)-4-(4-fluoro-3-methylphenyl)sulfonyl-1,1-dioxo-N-pentylthiolan-3-amine (CID 20898018) is (3S,4R)-4-(4-fluoro-3-methylphenyl)sulfonyl-1,1-dioxo-N-pentylthiolan-3-amine.
What is the SMILES notation for (3S,4R)-4-(4-fluoro-3-methylphenyl)sulfonyl-1,1-dioxo-N-pentylthiolan-3-amine?
The canonical SMILES for (3S,4R)-4-(4-fluoro-3-methylphenyl)sulfonyl-1,1-dioxo-N-pentylthiolan-3-amine is CCCCCN[C@H]1CS(=O)(=O)C[C@@H]1S(=O)(=O)c1ccc(F)c(C)c1.
What is the InChIKey of (3S,4R)-4-(4-fluoro-3-methylphenyl)sulfonyl-1,1-dioxo-N-pentylthiolan-3-amine?
The InChIKey is YJGRVXNUPFLNSV-HOTGVXAUSA-N. The full InChI is InChI=1S/C16H24FNO4S2/c1-3-4-5-8-18-15-10-23(19,20)11-16(15)24(21,22)13-6-7-14(17)12(2)9-13/h6-7,9,15-16,18H,3-5,8,10-11H2,1-2H3/t15-,16-/m0/s1.
What are the key properties of (3S,4R)-4-(4-fluoro-3-methylphenyl)sulfonyl-1,1-dioxo-N-pentylthiolan-3-amine?
(3S,4R)-4-(4-fluoro-3-methylphenyl)sulfonyl-1,1-dioxo-N-pentylthiolan-3-amine has a molecular weight of 377.50 g/mol, XLogP of 1.85, 7 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (3S,4R)-4-(4-fluoro-3-methylphenyl)sulfonyl-1,1-dioxo-N-pentylthiolan-3-amine is sourced from PubChem (CID 20898018), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).