(2-chloro-5-methylsulfanylphenyl)-[4-[(3R)-1,1-dioxothiolan-3-yl]sulfonylpiperazin-1-yl]methanone

C16H21ClN2O5S3 — CID 51960585

IUPAC(2-chloro-5-methylsulfanylphenyl)-[4-[(3R)-1,1-dioxothiolan-3-yl]sulfonylpiperazin-1-yl]methanone
SMILESCSc1ccc(Cl)c(C(=O)N2CCN(S(=O)(=O)[C@@H]3CCS(=O)(=O)C3)CC2)c1
InChIInChI=1S/C16H21ClN2O5S3/c1-25-12-2-3-15(17)14(10-12)16(20)18-5-7-19(8-6-18)27(23,24)13-4-9-26(21,22)11-13/h2-3,10,13H,4-9,11H2,1H3/t13-/m1/s1
InChIKeyMFKWICVNWUGPBU-CYBMUJFWSA-N
MW453.01 g/mol
LogP1.34
Rot. Bonds4

About (2-chloro-5-methylsulfanylphenyl)-[4-[(3R)-1,1-dioxothiolan-3-yl]sulfonylpiperazin-1-yl]methanone

(2-chloro-5-methylsulfanylphenyl)-[4-[(3R)-1,1-dioxothiolan-3-yl]sulfonylpiperazin-1-yl]methanone (PubChem CID 51960585) has the molecular formula C16H21ClN2O5S3 and a molecular weight of 453.01 g/mol. Its IUPAC name is (2-chloro-5-methylsulfanylphenyl)-[4-[(3R)-1,1-dioxothiolan-3-yl]sulfonylpiperazin-1-yl]methanone.

Molecular Properties

Compound Name(2-chloro-5-methylsulfanylphenyl)-[4-[(3R)-1,1-dioxothiolan-3-yl]sulfonylpiperazin-1-yl]methanone
PubChem CID51960585
Molecular FormulaC16H21ClN2O5S3
Molecular Weight453.01 g/mol
Exact Mass452.03
IUPAC Name(2-chloro-5-methylsulfanylphenyl)-[4-[(3R)-1,1-dioxothiolan-3-yl]sulfonylpiperazin-1-yl]methanone
SMILESCSc1ccc(Cl)c(C(=O)N2CCN(S(=O)(=O)[C@@H]3CCS(=O)(=O)C3)CC2)c1
InChIInChI=1S/C16H21ClN2O5S3/c1-25-12-2-3-15(17)14(10-12)16(20)18-5-7-19(8-6-18)27(23,24)13-4-9-26(21,22)11-13/h2-3,10,13H,4-9,11H2,1H3/t13-/m1/s1
InChIKeyMFKWICVNWUGPBU-CYBMUJFWSA-N
XLogP1.34
TPSA91.83 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500453.01
LogP ≤ 51.34
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of (2-chloro-5-methylsulfanylphenyl)-[4-[(3R)-1,1-dioxothiolan-3-yl]sulfonylpiperazin-1-yl]methanone?
The IUPAC name of (2-chloro-5-methylsulfanylphenyl)-[4-[(3R)-1,1-dioxothiolan-3-yl]sulfonylpiperazin-1-yl]methanone (CID 51960585) is (2-chloro-5-methylsulfanylphenyl)-[4-[(3R)-1,1-dioxothiolan-3-yl]sulfonylpiperazin-1-yl]methanone.
What is the SMILES notation for (2-chloro-5-methylsulfanylphenyl)-[4-[(3R)-1,1-dioxothiolan-3-yl]sulfonylpiperazin-1-yl]methanone?
The canonical SMILES for (2-chloro-5-methylsulfanylphenyl)-[4-[(3R)-1,1-dioxothiolan-3-yl]sulfonylpiperazin-1-yl]methanone is CSc1ccc(Cl)c(C(=O)N2CCN(S(=O)(=O)[C@@H]3CCS(=O)(=O)C3)CC2)c1.
What is the InChIKey of (2-chloro-5-methylsulfanylphenyl)-[4-[(3R)-1,1-dioxothiolan-3-yl]sulfonylpiperazin-1-yl]methanone?
The InChIKey is MFKWICVNWUGPBU-CYBMUJFWSA-N. The full InChI is InChI=1S/C16H21ClN2O5S3/c1-25-12-2-3-15(17)14(10-12)16(20)18-5-7-19(8-6-18)27(23,24)13-4-9-26(21,22)11-13/h2-3,10,13H,4-9,11H2,1H3/t13-/m1/s1.
What are the key properties of (2-chloro-5-methylsulfanylphenyl)-[4-[(3R)-1,1-dioxothiolan-3-yl]sulfonylpiperazin-1-yl]methanone?
(2-chloro-5-methylsulfanylphenyl)-[4-[(3R)-1,1-dioxothiolan-3-yl]sulfonylpiperazin-1-yl]methanone has a molecular weight of 453.01 g/mol, XLogP of 1.34, 4 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (2-chloro-5-methylsulfanylphenyl)-[4-[(3R)-1,1-dioxothiolan-3-yl]sulfonylpiperazin-1-yl]methanone is sourced from PubChem (CID 51960585), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).