(3S,4R)-N-cyclohexyl-1,1-dioxo-4-(4-propan-2-ylphenyl)sulfonylthiolan-3-amine

C19H29NO4S2 — CID 39774538

IUPAC(3S,4R)-N-cyclohexyl-1,1-dioxo-4-(4-propan-2-ylphenyl)sulfonylthiolan-3-amine
SMILESCC(C)c1ccc(S(=O)(=O)[C@H]2CS(=O)(=O)C[C@@H]2NC2CCCCC2)cc1
InChIInChI=1S/C19H29NO4S2/c1-14(2)15-8-10-17(11-9-15)26(23,24)19-13-25(21,22)12-18(19)20-16-6-4-3-5-7-16/h8-11,14,16,18-20H,3-7,12-13H2,1-2H3/t18-,19-/m0/s1
InChIKeySSEXWUCLIYFKCK-OALUTQOASA-N
MW399.58 g/mol
LogP2.67
Rot. Bonds5

About (3S,4R)-N-cyclohexyl-1,1-dioxo-4-(4-propan-2-ylphenyl)sulfonylthiolan-3-amine

(3S,4R)-N-cyclohexyl-1,1-dioxo-4-(4-propan-2-ylphenyl)sulfonylthiolan-3-amine (PubChem CID 39774538) has the molecular formula C19H29NO4S2 and a molecular weight of 399.58 g/mol. Its IUPAC name is (3S,4R)-N-cyclohexyl-1,1-dioxo-4-(4-propan-2-ylphenyl)sulfonylthiolan-3-amine.

Molecular Properties

Compound Name(3S,4R)-N-cyclohexyl-1,1-dioxo-4-(4-propan-2-ylphenyl)sulfonylthiolan-3-amine
PubChem CID39774538
Molecular FormulaC19H29NO4S2
Molecular Weight399.58 g/mol
Exact Mass399.15
IUPAC Name(3S,4R)-N-cyclohexyl-1,1-dioxo-4-(4-propan-2-ylphenyl)sulfonylthiolan-3-amine
SMILESCC(C)c1ccc(S(=O)(=O)[C@H]2CS(=O)(=O)C[C@@H]2NC2CCCCC2)cc1
InChIInChI=1S/C19H29NO4S2/c1-14(2)15-8-10-17(11-9-15)26(23,24)19-13-25(21,22)12-18(19)20-16-6-4-3-5-7-16/h8-11,14,16,18-20H,3-7,12-13H2,1-2H3/t18-,19-/m0/s1
InChIKeySSEXWUCLIYFKCK-OALUTQOASA-N
XLogP2.67
TPSA80.31 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500399.58
LogP ≤ 52.67
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

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Frequently Asked Questions

What is the IUPAC name of (3S,4R)-N-cyclohexyl-1,1-dioxo-4-(4-propan-2-ylphenyl)sulfonylthiolan-3-amine?
The IUPAC name of (3S,4R)-N-cyclohexyl-1,1-dioxo-4-(4-propan-2-ylphenyl)sulfonylthiolan-3-amine (CID 39774538) is (3S,4R)-N-cyclohexyl-1,1-dioxo-4-(4-propan-2-ylphenyl)sulfonylthiolan-3-amine.
What is the SMILES notation for (3S,4R)-N-cyclohexyl-1,1-dioxo-4-(4-propan-2-ylphenyl)sulfonylthiolan-3-amine?
The canonical SMILES for (3S,4R)-N-cyclohexyl-1,1-dioxo-4-(4-propan-2-ylphenyl)sulfonylthiolan-3-amine is CC(C)c1ccc(S(=O)(=O)[C@H]2CS(=O)(=O)C[C@@H]2NC2CCCCC2)cc1.
What is the InChIKey of (3S,4R)-N-cyclohexyl-1,1-dioxo-4-(4-propan-2-ylphenyl)sulfonylthiolan-3-amine?
The InChIKey is SSEXWUCLIYFKCK-OALUTQOASA-N. The full InChI is InChI=1S/C19H29NO4S2/c1-14(2)15-8-10-17(11-9-15)26(23,24)19-13-25(21,22)12-18(19)20-16-6-4-3-5-7-16/h8-11,14,16,18-20H,3-7,12-13H2,1-2H3/t18-,19-/m0/s1.
What are the key properties of (3S,4R)-N-cyclohexyl-1,1-dioxo-4-(4-propan-2-ylphenyl)sulfonylthiolan-3-amine?
(3S,4R)-N-cyclohexyl-1,1-dioxo-4-(4-propan-2-ylphenyl)sulfonylthiolan-3-amine has a molecular weight of 399.58 g/mol, XLogP of 2.67, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (3S,4R)-N-cyclohexyl-1,1-dioxo-4-(4-propan-2-ylphenyl)sulfonylthiolan-3-amine is sourced from PubChem (CID 39774538), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).