(3S,4R)-4-(4-methylphenyl)sulfonyl-N-(2-methylpropyl)-1,1-dioxothiolan-3-amine

C15H23NO4S2 — CID 20897798

IUPAC(3S,4R)-4-(4-methylphenyl)sulfonyl-N-(2-methylpropyl)-1,1-dioxothiolan-3-amine
SMILESCc1ccc(S(=O)(=O)[C@H]2CS(=O)(=O)C[C@@H]2NCC(C)C)cc1
InChIInChI=1S/C15H23NO4S2/c1-11(2)8-16-14-9-21(17,18)10-15(14)22(19,20)13-6-4-12(3)5-7-13/h4-7,11,14-16H,8-10H2,1-3H3/t14-,15-/m0/s1
InChIKeyCGOXFHQOPNYVOP-GJZGRUSLSA-N
MW345.49 g/mol
LogP1.18
Rot. Bonds5

About (3S,4R)-4-(4-methylphenyl)sulfonyl-N-(2-methylpropyl)-1,1-dioxothiolan-3-amine

(3S,4R)-4-(4-methylphenyl)sulfonyl-N-(2-methylpropyl)-1,1-dioxothiolan-3-amine (PubChem CID 20897798) has the molecular formula C15H23NO4S2 and a molecular weight of 345.49 g/mol. Its IUPAC name is (3S,4R)-4-(4-methylphenyl)sulfonyl-N-(2-methylpropyl)-1,1-dioxothiolan-3-amine.

Molecular Properties

Compound Name(3S,4R)-4-(4-methylphenyl)sulfonyl-N-(2-methylpropyl)-1,1-dioxothiolan-3-amine
PubChem CID20897798
Molecular FormulaC15H23NO4S2
Molecular Weight345.49 g/mol
Exact Mass345.11
IUPAC Name(3S,4R)-4-(4-methylphenyl)sulfonyl-N-(2-methylpropyl)-1,1-dioxothiolan-3-amine
SMILESCc1ccc(S(=O)(=O)[C@H]2CS(=O)(=O)C[C@@H]2NCC(C)C)cc1
InChIInChI=1S/C15H23NO4S2/c1-11(2)8-16-14-9-21(17,18)10-15(14)22(19,20)13-6-4-12(3)5-7-13/h4-7,11,14-16H,8-10H2,1-3H3/t14-,15-/m0/s1
InChIKeyCGOXFHQOPNYVOP-GJZGRUSLSA-N
XLogP1.18
TPSA80.31 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500345.49
LogP ≤ 51.18
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of (3S,4R)-4-(4-methylphenyl)sulfonyl-N-(2-methylpropyl)-1,1-dioxothiolan-3-amine?
The IUPAC name of (3S,4R)-4-(4-methylphenyl)sulfonyl-N-(2-methylpropyl)-1,1-dioxothiolan-3-amine (CID 20897798) is (3S,4R)-4-(4-methylphenyl)sulfonyl-N-(2-methylpropyl)-1,1-dioxothiolan-3-amine.
What is the SMILES notation for (3S,4R)-4-(4-methylphenyl)sulfonyl-N-(2-methylpropyl)-1,1-dioxothiolan-3-amine?
The canonical SMILES for (3S,4R)-4-(4-methylphenyl)sulfonyl-N-(2-methylpropyl)-1,1-dioxothiolan-3-amine is Cc1ccc(S(=O)(=O)[C@H]2CS(=O)(=O)C[C@@H]2NCC(C)C)cc1.
What is the InChIKey of (3S,4R)-4-(4-methylphenyl)sulfonyl-N-(2-methylpropyl)-1,1-dioxothiolan-3-amine?
The InChIKey is CGOXFHQOPNYVOP-GJZGRUSLSA-N. The full InChI is InChI=1S/C15H23NO4S2/c1-11(2)8-16-14-9-21(17,18)10-15(14)22(19,20)13-6-4-12(3)5-7-13/h4-7,11,14-16H,8-10H2,1-3H3/t14-,15-/m0/s1.
What are the key properties of (3S,4R)-4-(4-methylphenyl)sulfonyl-N-(2-methylpropyl)-1,1-dioxothiolan-3-amine?
(3S,4R)-4-(4-methylphenyl)sulfonyl-N-(2-methylpropyl)-1,1-dioxothiolan-3-amine has a molecular weight of 345.49 g/mol, XLogP of 1.18, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (3S,4R)-4-(4-methylphenyl)sulfonyl-N-(2-methylpropyl)-1,1-dioxothiolan-3-amine is sourced from PubChem (CID 20897798), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).