N-(2-methylsulfonylphenyl)-1-oxothian-4-amine

C12H17NO3S2 — CID 54981813

IUPACN-(2-methylsulfonylphenyl)-1-oxothian-4-amine
SMILESCS(=O)(=O)c1ccccc1NC1CCS(=O)CC1
InChIInChI=1S/C12H17NO3S2/c1-18(15,16)12-5-3-2-4-11(12)13-10-6-8-17(14)9-7-10/h2-5,10,13H,6-9H2,1H3
InChIKeyQZCDHMAKZAWWFF-UHFFFAOYSA-N
MW287.41 g/mol
LogP1.41
Rot. Bonds3

About N-(2-methylsulfonylphenyl)-1-oxothian-4-amine

N-(2-methylsulfonylphenyl)-1-oxothian-4-amine (PubChem CID 54981813) has the molecular formula C12H17NO3S2 and a molecular weight of 287.41 g/mol. Its IUPAC name is N-(2-methylsulfonylphenyl)-1-oxothian-4-amine.

Molecular Properties

Compound NameN-(2-methylsulfonylphenyl)-1-oxothian-4-amine
PubChem CID54981813
Molecular FormulaC12H17NO3S2
Molecular Weight287.41 g/mol
Exact Mass287.06
IUPAC NameN-(2-methylsulfonylphenyl)-1-oxothian-4-amine
SMILESCS(=O)(=O)c1ccccc1NC1CCS(=O)CC1
InChIInChI=1S/C12H17NO3S2/c1-18(15,16)12-5-3-2-4-11(12)13-10-6-8-17(14)9-7-10/h2-5,10,13H,6-9H2,1H3
InChIKeyQZCDHMAKZAWWFF-UHFFFAOYSA-N
XLogP1.41
TPSA63.24 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500287.41
LogP ≤ 51.41
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of N-(2-methylsulfonylphenyl)-1-oxothian-4-amine?
The IUPAC name of N-(2-methylsulfonylphenyl)-1-oxothian-4-amine (CID 54981813) is N-(2-methylsulfonylphenyl)-1-oxothian-4-amine.
What is the SMILES notation for N-(2-methylsulfonylphenyl)-1-oxothian-4-amine?
The canonical SMILES for N-(2-methylsulfonylphenyl)-1-oxothian-4-amine is CS(=O)(=O)c1ccccc1NC1CCS(=O)CC1.
What is the InChIKey of N-(2-methylsulfonylphenyl)-1-oxothian-4-amine?
The InChIKey is QZCDHMAKZAWWFF-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H17NO3S2/c1-18(15,16)12-5-3-2-4-11(12)13-10-6-8-17(14)9-7-10/h2-5,10,13H,6-9H2,1H3.
What are the key properties of N-(2-methylsulfonylphenyl)-1-oxothian-4-amine?
N-(2-methylsulfonylphenyl)-1-oxothian-4-amine has a molecular weight of 287.41 g/mol, XLogP of 1.41, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-(2-methylsulfonylphenyl)-1-oxothian-4-amine is sourced from PubChem (CID 54981813), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).