(4S)-2-[4-[4-(3-chlorophenyl)piperazin-1-yl]sulfonylphenyl]-4-methyl-1,1-dioxo-1,2-thiazolidin-3-one

C20H22ClN3O5S2 — CID 42271491

IUPAC(4S)-2-[4-[4-(3-chlorophenyl)piperazin-1-yl]sulfonylphenyl]-4-methyl-1,1-dioxo-1,2-thiazolidin-3-one
SMILESC[C@@H]1CS(=O)(=O)N(c2ccc(S(=O)(=O)N3CCN(c4cccc(Cl)c4)CC3)cc2)C1=O
InChIInChI=1S/C20H22ClN3O5S2/c1-15-14-30(26,27)24(20(15)25)17-5-7-19(8-6-17)31(28,29)23-11-9-22(10-12-23)18-4-2-3-16(21)13-18/h2-8,13,15H,9-12,14H2,1H3/t15-/m1/s1
InChIKeyHNRDXZZHIMVROL-OAHLLOKOSA-N
MW484.00 g/mol
LogP2.16
Rot. Bonds4

About (4S)-2-[4-[4-(3-chlorophenyl)piperazin-1-yl]sulfonylphenyl]-4-methyl-1,1-dioxo-1,2-thiazolidin-3-one

(4S)-2-[4-[4-(3-chlorophenyl)piperazin-1-yl]sulfonylphenyl]-4-methyl-1,1-dioxo-1,2-thiazolidin-3-one (PubChem CID 42271491) has the molecular formula C20H22ClN3O5S2 and a molecular weight of 484.00 g/mol. Its IUPAC name is (4S)-2-[4-[4-(3-chlorophenyl)piperazin-1-yl]sulfonylphenyl]-4-methyl-1,1-dioxo-1,2-thiazolidin-3-one.

Molecular Properties

Compound Name(4S)-2-[4-[4-(3-chlorophenyl)piperazin-1-yl]sulfonylphenyl]-4-methyl-1,1-dioxo-1,2-thiazolidin-3-one
PubChem CID42271491
Molecular FormulaC20H22ClN3O5S2
Molecular Weight484.00 g/mol
Exact Mass483.07
IUPAC Name(4S)-2-[4-[4-(3-chlorophenyl)piperazin-1-yl]sulfonylphenyl]-4-methyl-1,1-dioxo-1,2-thiazolidin-3-one
SMILESC[C@@H]1CS(=O)(=O)N(c2ccc(S(=O)(=O)N3CCN(c4cccc(Cl)c4)CC3)cc2)C1=O
InChIInChI=1S/C20H22ClN3O5S2/c1-15-14-30(26,27)24(20(15)25)17-5-7-19(8-6-17)31(28,29)23-11-9-22(10-12-23)18-4-2-3-16(21)13-18/h2-8,13,15H,9-12,14H2,1H3/t15-/m1/s1
InChIKeyHNRDXZZHIMVROL-OAHLLOKOSA-N
XLogP2.16
TPSA95.07 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500484.00
LogP ≤ 52.16
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of (4S)-2-[4-[4-(3-chlorophenyl)piperazin-1-yl]sulfonylphenyl]-4-methyl-1,1-dioxo-1,2-thiazolidin-3-one?
The IUPAC name of (4S)-2-[4-[4-(3-chlorophenyl)piperazin-1-yl]sulfonylphenyl]-4-methyl-1,1-dioxo-1,2-thiazolidin-3-one (CID 42271491) is (4S)-2-[4-[4-(3-chlorophenyl)piperazin-1-yl]sulfonylphenyl]-4-methyl-1,1-dioxo-1,2-thiazolidin-3-one.
What is the SMILES notation for (4S)-2-[4-[4-(3-chlorophenyl)piperazin-1-yl]sulfonylphenyl]-4-methyl-1,1-dioxo-1,2-thiazolidin-3-one?
The canonical SMILES for (4S)-2-[4-[4-(3-chlorophenyl)piperazin-1-yl]sulfonylphenyl]-4-methyl-1,1-dioxo-1,2-thiazolidin-3-one is C[C@@H]1CS(=O)(=O)N(c2ccc(S(=O)(=O)N3CCN(c4cccc(Cl)c4)CC3)cc2)C1=O.
What is the InChIKey of (4S)-2-[4-[4-(3-chlorophenyl)piperazin-1-yl]sulfonylphenyl]-4-methyl-1,1-dioxo-1,2-thiazolidin-3-one?
The InChIKey is HNRDXZZHIMVROL-OAHLLOKOSA-N. The full InChI is InChI=1S/C20H22ClN3O5S2/c1-15-14-30(26,27)24(20(15)25)17-5-7-19(8-6-17)31(28,29)23-11-9-22(10-12-23)18-4-2-3-16(21)13-18/h2-8,13,15H,9-12,14H2,1H3/t15-/m1/s1.
What are the key properties of (4S)-2-[4-[4-(3-chlorophenyl)piperazin-1-yl]sulfonylphenyl]-4-methyl-1,1-dioxo-1,2-thiazolidin-3-one?
(4S)-2-[4-[4-(3-chlorophenyl)piperazin-1-yl]sulfonylphenyl]-4-methyl-1,1-dioxo-1,2-thiazolidin-3-one has a molecular weight of 484.00 g/mol, XLogP of 2.16, 4 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (4S)-2-[4-[4-(3-chlorophenyl)piperazin-1-yl]sulfonylphenyl]-4-methyl-1,1-dioxo-1,2-thiazolidin-3-one is sourced from PubChem (CID 42271491), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).