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

C14H21NO4S2 — CID 20897793

IUPAC(3S,4R)-4-(4-methylphenyl)sulfonyl-1,1-dioxo-N-propylthiolan-3-amine
SMILESCCCN[C@H]1CS(=O)(=O)C[C@@H]1S(=O)(=O)c1ccc(C)cc1
InChIInChI=1S/C14H21NO4S2/c1-3-8-15-13-9-20(16,17)10-14(13)21(18,19)12-6-4-11(2)5-7-12/h4-7,13-15H,3,8-10H2,1-2H3/t13-,14-/m0/s1
InChIKeyJMICWGRQLBFKCD-KBPBESRZSA-N
MW331.46 g/mol
LogP0.93
Rot. Bonds5

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

(3S,4R)-4-(4-methylphenyl)sulfonyl-1,1-dioxo-N-propylthiolan-3-amine (PubChem CID 20897793) has the molecular formula C14H21NO4S2 and a molecular weight of 331.46 g/mol. Its IUPAC name is (3S,4R)-4-(4-methylphenyl)sulfonyl-1,1-dioxo-N-propylthiolan-3-amine.

Molecular Properties

Compound Name(3S,4R)-4-(4-methylphenyl)sulfonyl-1,1-dioxo-N-propylthiolan-3-amine
PubChem CID20897793
Molecular FormulaC14H21NO4S2
Molecular Weight331.46 g/mol
Exact Mass331.09
IUPAC Name(3S,4R)-4-(4-methylphenyl)sulfonyl-1,1-dioxo-N-propylthiolan-3-amine
SMILESCCCN[C@H]1CS(=O)(=O)C[C@@H]1S(=O)(=O)c1ccc(C)cc1
InChIInChI=1S/C14H21NO4S2/c1-3-8-15-13-9-20(16,17)10-14(13)21(18,19)12-6-4-11(2)5-7-12/h4-7,13-15H,3,8-10H2,1-2H3/t13-,14-/m0/s1
InChIKeyJMICWGRQLBFKCD-KBPBESRZSA-N
XLogP0.93
TPSA80.31 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500331.46
LogP ≤ 50.93
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-1,1-dioxo-N-propylthiolan-3-amine?
The IUPAC name of (3S,4R)-4-(4-methylphenyl)sulfonyl-1,1-dioxo-N-propylthiolan-3-amine (CID 20897793) is (3S,4R)-4-(4-methylphenyl)sulfonyl-1,1-dioxo-N-propylthiolan-3-amine.
What is the SMILES notation for (3S,4R)-4-(4-methylphenyl)sulfonyl-1,1-dioxo-N-propylthiolan-3-amine?
The canonical SMILES for (3S,4R)-4-(4-methylphenyl)sulfonyl-1,1-dioxo-N-propylthiolan-3-amine is CCCN[C@H]1CS(=O)(=O)C[C@@H]1S(=O)(=O)c1ccc(C)cc1.
What is the InChIKey of (3S,4R)-4-(4-methylphenyl)sulfonyl-1,1-dioxo-N-propylthiolan-3-amine?
The InChIKey is JMICWGRQLBFKCD-KBPBESRZSA-N. The full InChI is InChI=1S/C14H21NO4S2/c1-3-8-15-13-9-20(16,17)10-14(13)21(18,19)12-6-4-11(2)5-7-12/h4-7,13-15H,3,8-10H2,1-2H3/t13-,14-/m0/s1.
What are the key properties of (3S,4R)-4-(4-methylphenyl)sulfonyl-1,1-dioxo-N-propylthiolan-3-amine?
(3S,4R)-4-(4-methylphenyl)sulfonyl-1,1-dioxo-N-propylthiolan-3-amine has a molecular weight of 331.46 g/mol, XLogP of 0.93, 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-1,1-dioxo-N-propylthiolan-3-amine is sourced from PubChem (CID 20897793), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).