(3S,4R)-4-(4-chlorophenyl)sulfonyl-1,1-dioxo-N-(3-phenylpropyl)thiolan-3-amine

C19H22ClNO4S2 — CID 20898074

IUPAC(3S,4R)-4-(4-chlorophenyl)sulfonyl-1,1-dioxo-N-(3-phenylpropyl)thiolan-3-amine
SMILESO=S1(=O)C[C@H](NCCCc2ccccc2)[C@@H](S(=O)(=O)c2ccc(Cl)cc2)C1
InChIInChI=1S/C19H22ClNO4S2/c20-16-8-10-17(11-9-16)27(24,25)19-14-26(22,23)13-18(19)21-12-4-7-15-5-2-1-3-6-15/h1-3,5-6,8-11,18-19,21H,4,7,12-14H2/t18-,19-/m0/s1
InChIKeyRDTVNQSVBBQWFT-OALUTQOASA-N
MW427.98 g/mol
LogP2.50
Rot. Bonds7

About (3S,4R)-4-(4-chlorophenyl)sulfonyl-1,1-dioxo-N-(3-phenylpropyl)thiolan-3-amine

(3S,4R)-4-(4-chlorophenyl)sulfonyl-1,1-dioxo-N-(3-phenylpropyl)thiolan-3-amine (PubChem CID 20898074) has the molecular formula C19H22ClNO4S2 and a molecular weight of 427.98 g/mol. Its IUPAC name is (3S,4R)-4-(4-chlorophenyl)sulfonyl-1,1-dioxo-N-(3-phenylpropyl)thiolan-3-amine.

Molecular Properties

Compound Name(3S,4R)-4-(4-chlorophenyl)sulfonyl-1,1-dioxo-N-(3-phenylpropyl)thiolan-3-amine
PubChem CID20898074
Molecular FormulaC19H22ClNO4S2
Molecular Weight427.98 g/mol
Exact Mass427.07
IUPAC Name(3S,4R)-4-(4-chlorophenyl)sulfonyl-1,1-dioxo-N-(3-phenylpropyl)thiolan-3-amine
SMILESO=S1(=O)C[C@H](NCCCc2ccccc2)[C@@H](S(=O)(=O)c2ccc(Cl)cc2)C1
InChIInChI=1S/C19H22ClNO4S2/c20-16-8-10-17(11-9-16)27(24,25)19-14-26(22,23)13-18(19)21-12-4-7-15-5-2-1-3-6-15/h1-3,5-6,8-11,18-19,21H,4,7,12-14H2/t18-,19-/m0/s1
InChIKeyRDTVNQSVBBQWFT-OALUTQOASA-N
XLogP2.50
TPSA80.31 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500427.98
LogP ≤ 52.50
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-chlorophenyl)sulfonyl-1,1-dioxo-N-(3-phenylpropyl)thiolan-3-amine?
The IUPAC name of (3S,4R)-4-(4-chlorophenyl)sulfonyl-1,1-dioxo-N-(3-phenylpropyl)thiolan-3-amine (CID 20898074) is (3S,4R)-4-(4-chlorophenyl)sulfonyl-1,1-dioxo-N-(3-phenylpropyl)thiolan-3-amine.
What is the SMILES notation for (3S,4R)-4-(4-chlorophenyl)sulfonyl-1,1-dioxo-N-(3-phenylpropyl)thiolan-3-amine?
The canonical SMILES for (3S,4R)-4-(4-chlorophenyl)sulfonyl-1,1-dioxo-N-(3-phenylpropyl)thiolan-3-amine is O=S1(=O)C[C@H](NCCCc2ccccc2)[C@@H](S(=O)(=O)c2ccc(Cl)cc2)C1.
What is the InChIKey of (3S,4R)-4-(4-chlorophenyl)sulfonyl-1,1-dioxo-N-(3-phenylpropyl)thiolan-3-amine?
The InChIKey is RDTVNQSVBBQWFT-OALUTQOASA-N. The full InChI is InChI=1S/C19H22ClNO4S2/c20-16-8-10-17(11-9-16)27(24,25)19-14-26(22,23)13-18(19)21-12-4-7-15-5-2-1-3-6-15/h1-3,5-6,8-11,18-19,21H,4,7,12-14H2/t18-,19-/m0/s1.
What are the key properties of (3S,4R)-4-(4-chlorophenyl)sulfonyl-1,1-dioxo-N-(3-phenylpropyl)thiolan-3-amine?
(3S,4R)-4-(4-chlorophenyl)sulfonyl-1,1-dioxo-N-(3-phenylpropyl)thiolan-3-amine has a molecular weight of 427.98 g/mol, XLogP of 2.50, 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-chlorophenyl)sulfonyl-1,1-dioxo-N-(3-phenylpropyl)thiolan-3-amine is sourced from PubChem (CID 20898074), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).