4-[4-(3,4-dichlorophenyl)sulfonylpiperazin-1-yl]-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidine

C20H20Cl2N4O2S2 — CID 1323640

IUPAC4-[4-(3,4-dichlorophenyl)sulfonylpiperazin-1-yl]-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidine
SMILESO=S(=O)(c1ccc(Cl)c(Cl)c1)N1CCN(c2ncnc3sc4c(c23)CCCC4)CC1
InChIInChI=1S/C20H20Cl2N4O2S2/c21-15-6-5-13(11-16(15)22)30(27,28)26-9-7-25(8-10-26)19-18-14-3-1-2-4-17(14)29-20(18)24-12-23-19/h5-6,11-12H,1-4,7-10H2
InChIKeySMSXPNCZBSGUME-UHFFFAOYSA-N
MW483.45 g/mol
LogP4.39
Rot. Bonds3

About 4-[4-(3,4-dichlorophenyl)sulfonylpiperazin-1-yl]-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidine

4-[4-(3,4-dichlorophenyl)sulfonylpiperazin-1-yl]-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidine (PubChem CID 1323640) has the molecular formula C20H20Cl2N4O2S2 and a molecular weight of 483.45 g/mol. Its IUPAC name is 4-[4-(3,4-dichlorophenyl)sulfonylpiperazin-1-yl]-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidine.

Molecular Properties

Compound Name4-[4-(3,4-dichlorophenyl)sulfonylpiperazin-1-yl]-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidine
PubChem CID1323640
Molecular FormulaC20H20Cl2N4O2S2
Molecular Weight483.45 g/mol
Exact Mass482.04
IUPAC Name4-[4-(3,4-dichlorophenyl)sulfonylpiperazin-1-yl]-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidine
SMILESO=S(=O)(c1ccc(Cl)c(Cl)c1)N1CCN(c2ncnc3sc4c(c23)CCCC4)CC1
InChIInChI=1S/C20H20Cl2N4O2S2/c21-15-6-5-13(11-16(15)22)30(27,28)26-9-7-25(8-10-26)19-18-14-3-1-2-4-17(14)29-20(18)24-12-23-19/h5-6,11-12H,1-4,7-10H2
InChIKeySMSXPNCZBSGUME-UHFFFAOYSA-N
XLogP4.39
TPSA66.40 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500483.45
LogP ≤ 54.39
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Related Compounds

3-(4-thiophen-2-ylsulfonylpiperazin-1-yl)-8-thia-4,6-diazatricyclo[7.5.0.02,7]tetradeca-1(9),2,4,6-tetraene
CID 2561714
4-[4-(3,4-dimethylphenyl)sulfonylpiperazin-1-yl]-2-methyl-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidine
CID 1234983
12-[4-(3-chloro-4-fluorophenyl)sulfonylpiperazin-1-yl]-10-methyl-7-thia-9,11-diazatricyclo[6.4.0.02,6]dodeca-1(12),2(6),8,10-tetraene
CID 46817485
4-[4-(3,4-dichlorophenyl)sulfonylpiperazin-1-yl]-5-phenylthieno[2,3-d]pyrimidine
CID 23913167
4-(4-pyridin-2-ylpiperazin-1-yl)-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidine
CID 2857441
12-[4-[(E)-2-phenylethenyl]sulfonylpiperazin-1-yl]-7-thia-9,11-diazatricyclo[6.4.0.02,6]dodeca-1(12),2(6),8,10-tetraene
CID 6212797
4-[4-(2,3-dihydro-1H-inden-5-ylsulfonyl)piperazin-1-yl]-5,6-dimethylthieno[2,3-d]pyrimidine
CID 18190429
2-(furan-2-yl)-4-(4-naphthalen-2-ylsulfonylpiperazin-1-yl)-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidine
CID 42799989
4-(4-methylpiperazin-1-yl)-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidine;oxalic acid
CID 2829832
4-[4-(benzenesulfonyl)piperazin-1-yl]-2-methyl-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidine
CID 2132522
3-(4-benzylpiperazin-4-ium-1-yl)-8-thia-4,6-diazatricyclo[7.5.0.02,7]tetradeca-1(9),2,4,6-tetraene
CID 7194425
4-(4-pyridin-1-ium-2-ylpiperazin-1-yl)-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidine
CID 2254141

Frequently Asked Questions

What is the IUPAC name of 4-[4-(3,4-dichlorophenyl)sulfonylpiperazin-1-yl]-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidine?
The IUPAC name of 4-[4-(3,4-dichlorophenyl)sulfonylpiperazin-1-yl]-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidine (CID 1323640) is 4-[4-(3,4-dichlorophenyl)sulfonylpiperazin-1-yl]-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidine.
What is the SMILES notation for 4-[4-(3,4-dichlorophenyl)sulfonylpiperazin-1-yl]-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidine?
The canonical SMILES for 4-[4-(3,4-dichlorophenyl)sulfonylpiperazin-1-yl]-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidine is O=S(=O)(c1ccc(Cl)c(Cl)c1)N1CCN(c2ncnc3sc4c(c23)CCCC4)CC1.
What is the InChIKey of 4-[4-(3,4-dichlorophenyl)sulfonylpiperazin-1-yl]-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidine?
The InChIKey is SMSXPNCZBSGUME-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H20Cl2N4O2S2/c21-15-6-5-13(11-16(15)22)30(27,28)26-9-7-25(8-10-26)19-18-14-3-1-2-4-17(14)29-20(18)24-12-23-19/h5-6,11-12H,1-4,7-10H2.
What are the key properties of 4-[4-(3,4-dichlorophenyl)sulfonylpiperazin-1-yl]-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidine?
4-[4-(3,4-dichlorophenyl)sulfonylpiperazin-1-yl]-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidine has a molecular weight of 483.45 g/mol, XLogP of 4.39, 3 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[4-(3,4-dichlorophenyl)sulfonylpiperazin-1-yl]-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidine is sourced from PubChem (CID 1323640), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).