[3-[4-(5-chloro-2-methylphenyl)piperazin-1-yl]sulfonyl-1-methylpyrazol-4-yl]-thiomorpholin-4-ylmethanone

C20H26ClN5O3S2 — CID 53336744

IUPAC[3-[4-(5-chloro-2-methylphenyl)piperazin-1-yl]sulfonyl-1-methylpyrazol-4-yl]-thiomorpholin-4-ylmethanone
SMILESCc1ccc(Cl)cc1N1CCN(S(=O)(=O)c2nn(C)cc2C(=O)N2CCSCC2)CC1
InChIInChI=1S/C20H26ClN5O3S2/c1-15-3-4-16(21)13-18(15)24-5-7-26(8-6-24)31(28,29)19-17(14-23(2)22-19)20(27)25-9-11-30-12-10-25/h3-4,13-14H,5-12H2,1-2H3
InChIKeyXKGPXJDORMWZGF-UHFFFAOYSA-N
MW484.05 g/mol
LogP2.08
Rot. Bonds4

About [3-[4-(5-chloro-2-methylphenyl)piperazin-1-yl]sulfonyl-1-methylpyrazol-4-yl]-thiomorpholin-4-ylmethanone

[3-[4-(5-chloro-2-methylphenyl)piperazin-1-yl]sulfonyl-1-methylpyrazol-4-yl]-thiomorpholin-4-ylmethanone (PubChem CID 53336744) has the molecular formula C20H26ClN5O3S2 and a molecular weight of 484.05 g/mol. Its IUPAC name is [3-[4-(5-chloro-2-methylphenyl)piperazin-1-yl]sulfonyl-1-methylpyrazol-4-yl]-thiomorpholin-4-ylmethanone.

Molecular Properties

Compound Name[3-[4-(5-chloro-2-methylphenyl)piperazin-1-yl]sulfonyl-1-methylpyrazol-4-yl]-thiomorpholin-4-ylmethanone
PubChem CID53336744
Molecular FormulaC20H26ClN5O3S2
Molecular Weight484.05 g/mol
Exact Mass483.12
IUPAC Name[3-[4-(5-chloro-2-methylphenyl)piperazin-1-yl]sulfonyl-1-methylpyrazol-4-yl]-thiomorpholin-4-ylmethanone
SMILESCc1ccc(Cl)cc1N1CCN(S(=O)(=O)c2nn(C)cc2C(=O)N2CCSCC2)CC1
InChIInChI=1S/C20H26ClN5O3S2/c1-15-3-4-16(21)13-18(15)24-5-7-26(8-6-24)31(28,29)19-17(14-23(2)22-19)20(27)25-9-11-30-12-10-25/h3-4,13-14H,5-12H2,1-2H3
InChIKeyXKGPXJDORMWZGF-UHFFFAOYSA-N
XLogP2.08
TPSA78.75 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds4
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500484.05
LogP ≤ 52.08
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of [3-[4-(5-chloro-2-methylphenyl)piperazin-1-yl]sulfonyl-1-methylpyrazol-4-yl]-thiomorpholin-4-ylmethanone?
The IUPAC name of [3-[4-(5-chloro-2-methylphenyl)piperazin-1-yl]sulfonyl-1-methylpyrazol-4-yl]-thiomorpholin-4-ylmethanone (CID 53336744) is [3-[4-(5-chloro-2-methylphenyl)piperazin-1-yl]sulfonyl-1-methylpyrazol-4-yl]-thiomorpholin-4-ylmethanone.
What is the SMILES notation for [3-[4-(5-chloro-2-methylphenyl)piperazin-1-yl]sulfonyl-1-methylpyrazol-4-yl]-thiomorpholin-4-ylmethanone?
The canonical SMILES for [3-[4-(5-chloro-2-methylphenyl)piperazin-1-yl]sulfonyl-1-methylpyrazol-4-yl]-thiomorpholin-4-ylmethanone is Cc1ccc(Cl)cc1N1CCN(S(=O)(=O)c2nn(C)cc2C(=O)N2CCSCC2)CC1.
What is the InChIKey of [3-[4-(5-chloro-2-methylphenyl)piperazin-1-yl]sulfonyl-1-methylpyrazol-4-yl]-thiomorpholin-4-ylmethanone?
The InChIKey is XKGPXJDORMWZGF-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H26ClN5O3S2/c1-15-3-4-16(21)13-18(15)24-5-7-26(8-6-24)31(28,29)19-17(14-23(2)22-19)20(27)25-9-11-30-12-10-25/h3-4,13-14H,5-12H2,1-2H3.
What are the key properties of [3-[4-(5-chloro-2-methylphenyl)piperazin-1-yl]sulfonyl-1-methylpyrazol-4-yl]-thiomorpholin-4-ylmethanone?
[3-[4-(5-chloro-2-methylphenyl)piperazin-1-yl]sulfonyl-1-methylpyrazol-4-yl]-thiomorpholin-4-ylmethanone has a molecular weight of 484.05 g/mol, XLogP of 2.08, 4 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for [3-[4-(5-chloro-2-methylphenyl)piperazin-1-yl]sulfonyl-1-methylpyrazol-4-yl]-thiomorpholin-4-ylmethanone is sourced from PubChem (CID 53336744), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).