(3S,4R)-N-[(2-chlorophenyl)methyl]-4-(4-fluoro-2-methylphenyl)sulfonyl-1,1-dioxothiolan-3-amine

C18H19ClFNO4S2 — CID 39775071

IUPAC(3S,4R)-N-[(2-chlorophenyl)methyl]-4-(4-fluoro-2-methylphenyl)sulfonyl-1,1-dioxothiolan-3-amine
SMILESCc1cc(F)ccc1S(=O)(=O)[C@H]1CS(=O)(=O)C[C@@H]1NCc1ccccc1Cl
InChIInChI=1S/C18H19ClFNO4S2/c1-12-8-14(20)6-7-17(12)27(24,25)18-11-26(22,23)10-16(18)21-9-13-4-2-3-5-15(13)19/h2-8,16,18,21H,9-11H2,1H3/t16-,18-/m0/s1
InChIKeyOZPVTIWFZSXTFS-WMZOPIPTSA-N
MW431.94 g/mol
LogP2.52
Rot. Bonds5

About (3S,4R)-N-[(2-chlorophenyl)methyl]-4-(4-fluoro-2-methylphenyl)sulfonyl-1,1-dioxothiolan-3-amine

(3S,4R)-N-[(2-chlorophenyl)methyl]-4-(4-fluoro-2-methylphenyl)sulfonyl-1,1-dioxothiolan-3-amine (PubChem CID 39775071) has the molecular formula C18H19ClFNO4S2 and a molecular weight of 431.94 g/mol. Its IUPAC name is (3S,4R)-N-[(2-chlorophenyl)methyl]-4-(4-fluoro-2-methylphenyl)sulfonyl-1,1-dioxothiolan-3-amine.

Molecular Properties

Compound Name(3S,4R)-N-[(2-chlorophenyl)methyl]-4-(4-fluoro-2-methylphenyl)sulfonyl-1,1-dioxothiolan-3-amine
PubChem CID39775071
Molecular FormulaC18H19ClFNO4S2
Molecular Weight431.94 g/mol
Exact Mass431.04
IUPAC Name(3S,4R)-N-[(2-chlorophenyl)methyl]-4-(4-fluoro-2-methylphenyl)sulfonyl-1,1-dioxothiolan-3-amine
SMILESCc1cc(F)ccc1S(=O)(=O)[C@H]1CS(=O)(=O)C[C@@H]1NCc1ccccc1Cl
InChIInChI=1S/C18H19ClFNO4S2/c1-12-8-14(20)6-7-17(12)27(24,25)18-11-26(22,23)10-16(18)21-9-13-4-2-3-5-15(13)19/h2-8,16,18,21H,9-11H2,1H3/t16-,18-/m0/s1
InChIKeyOZPVTIWFZSXTFS-WMZOPIPTSA-N
XLogP2.52
TPSA80.31 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500431.94
LogP ≤ 52.52
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of (3S,4R)-N-[(2-chlorophenyl)methyl]-4-(4-fluoro-2-methylphenyl)sulfonyl-1,1-dioxothiolan-3-amine?
The IUPAC name of (3S,4R)-N-[(2-chlorophenyl)methyl]-4-(4-fluoro-2-methylphenyl)sulfonyl-1,1-dioxothiolan-3-amine (CID 39775071) is (3S,4R)-N-[(2-chlorophenyl)methyl]-4-(4-fluoro-2-methylphenyl)sulfonyl-1,1-dioxothiolan-3-amine.
What is the SMILES notation for (3S,4R)-N-[(2-chlorophenyl)methyl]-4-(4-fluoro-2-methylphenyl)sulfonyl-1,1-dioxothiolan-3-amine?
The canonical SMILES for (3S,4R)-N-[(2-chlorophenyl)methyl]-4-(4-fluoro-2-methylphenyl)sulfonyl-1,1-dioxothiolan-3-amine is Cc1cc(F)ccc1S(=O)(=O)[C@H]1CS(=O)(=O)C[C@@H]1NCc1ccccc1Cl.
What is the InChIKey of (3S,4R)-N-[(2-chlorophenyl)methyl]-4-(4-fluoro-2-methylphenyl)sulfonyl-1,1-dioxothiolan-3-amine?
The InChIKey is OZPVTIWFZSXTFS-WMZOPIPTSA-N. The full InChI is InChI=1S/C18H19ClFNO4S2/c1-12-8-14(20)6-7-17(12)27(24,25)18-11-26(22,23)10-16(18)21-9-13-4-2-3-5-15(13)19/h2-8,16,18,21H,9-11H2,1H3/t16-,18-/m0/s1.
What are the key properties of (3S,4R)-N-[(2-chlorophenyl)methyl]-4-(4-fluoro-2-methylphenyl)sulfonyl-1,1-dioxothiolan-3-amine?
(3S,4R)-N-[(2-chlorophenyl)methyl]-4-(4-fluoro-2-methylphenyl)sulfonyl-1,1-dioxothiolan-3-amine has a molecular weight of 431.94 g/mol, XLogP of 2.52, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (3S,4R)-N-[(2-chlorophenyl)methyl]-4-(4-fluoro-2-methylphenyl)sulfonyl-1,1-dioxothiolan-3-amine is sourced from PubChem (CID 39775071), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).