4-[4-(benzenesulfonyl)piperazin-1-yl]-2-methyl-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidine

C21H24N4O2S2 — CID 2132522

IUPAC4-[4-(benzenesulfonyl)piperazin-1-yl]-2-methyl-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidine
SMILESCc1nc(N2CCN(S(=O)(=O)c3ccccc3)CC2)c2c3c(sc2n1)CCCC3
InChIInChI=1S/C21H24N4O2S2/c1-15-22-20(19-17-9-5-6-10-18(17)28-21(19)23-15)24-11-13-25(14-12-24)29(26,27)16-7-3-2-4-8-16/h2-4,7-8H,5-6,9-14H2,1H3
InChIKeyVXIGUJAYPCVTCJ-UHFFFAOYSA-N
MW428.58 g/mol
LogP3.39
Rot. Bonds3

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

4-[4-(benzenesulfonyl)piperazin-1-yl]-2-methyl-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidine (PubChem CID 2132522) has the molecular formula C21H24N4O2S2 and a molecular weight of 428.58 g/mol. Its IUPAC name is 4-[4-(benzenesulfonyl)piperazin-1-yl]-2-methyl-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidine.

Molecular Properties

Compound Name4-[4-(benzenesulfonyl)piperazin-1-yl]-2-methyl-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidine
PubChem CID2132522
Molecular FormulaC21H24N4O2S2
Molecular Weight428.58 g/mol
Exact Mass428.13
IUPAC Name4-[4-(benzenesulfonyl)piperazin-1-yl]-2-methyl-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidine
SMILESCc1nc(N2CCN(S(=O)(=O)c3ccccc3)CC2)c2c3c(sc2n1)CCCC3
InChIInChI=1S/C21H24N4O2S2/c1-15-22-20(19-17-9-5-6-10-18(17)28-21(19)23-15)24-11-13-25(14-12-24)29(26,27)16-7-3-2-4-8-16/h2-4,7-8H,5-6,9-14H2,1H3
InChIKeyVXIGUJAYPCVTCJ-UHFFFAOYSA-N
XLogP3.39
TPSA66.40 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500428.58
LogP ≤ 53.39
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Related Compounds

4-[4-(3,4-dimethylphenyl)sulfonylpiperazin-1-yl]-2-methyl-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidine
CID 1234983
[4-(2-methyl-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-4-yl)piperazin-1-yl]-(4-piperidin-1-ylsulfonylphenyl)methanone
CID 1434984
10-methyl-12-(4-thiophen-2-ylsulfonylpiperazin-1-yl)-7-thia-9,11-diazatricyclo[6.4.0.02,6]dodeca-1(12),2(6),8,10-tetraene
CID 18777439
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
2-benzyl-4-[4-(4-methoxyphenyl)sulfonylpiperazin-1-yl]-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidine
CID 42800036
10-methyl-12-[4-(2-nitrophenyl)sulfonylpiperazin-1-yl]-7-thia-9,11-diazatricyclo[6.4.0.02,6]dodeca-1(12),2(6),8,10-tetraene
CID 55347003
2-methyl-4-(4-methylsulfonyl-1,4-diazepan-1-yl)-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidine
CID 36657321
2-methyl-4-pyrrolidin-1-yl-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidine
CID 700882
12-(4-benzhydrylpiperazin-1-yl)-10-methyl-7-thia-9,11-diazatricyclo[6.4.0.02,6]dodeca-1(12),2(6),8,10-tetraene
CID 2399742
4-[4-(4-bromophenyl)sulfonylpiperazin-1-yl]-2,7-dimethyl-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidine
CID 3193028
1-[4-(2-methyl-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-4-yl)piperazin-1-yl]ethanone
CID 858953
12-[4-(2-fluorophenyl)piperazin-1-yl]-10-methyl-7-thia-9,11-diazatricyclo[6.4.0.02,6]dodeca-1(12),2(6),8,10-tetraene
CID 1068766

Frequently Asked Questions

What is the IUPAC name of 4-[4-(benzenesulfonyl)piperazin-1-yl]-2-methyl-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidine?
The IUPAC name of 4-[4-(benzenesulfonyl)piperazin-1-yl]-2-methyl-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidine (CID 2132522) is 4-[4-(benzenesulfonyl)piperazin-1-yl]-2-methyl-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidine.
What is the SMILES notation for 4-[4-(benzenesulfonyl)piperazin-1-yl]-2-methyl-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidine?
The canonical SMILES for 4-[4-(benzenesulfonyl)piperazin-1-yl]-2-methyl-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidine is Cc1nc(N2CCN(S(=O)(=O)c3ccccc3)CC2)c2c3c(sc2n1)CCCC3.
What is the InChIKey of 4-[4-(benzenesulfonyl)piperazin-1-yl]-2-methyl-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidine?
The InChIKey is VXIGUJAYPCVTCJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H24N4O2S2/c1-15-22-20(19-17-9-5-6-10-18(17)28-21(19)23-15)24-11-13-25(14-12-24)29(26,27)16-7-3-2-4-8-16/h2-4,7-8H,5-6,9-14H2,1H3.
What are the key properties of 4-[4-(benzenesulfonyl)piperazin-1-yl]-2-methyl-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidine?
4-[4-(benzenesulfonyl)piperazin-1-yl]-2-methyl-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidine has a molecular weight of 428.58 g/mol, XLogP of 3.39, 3 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[4-(benzenesulfonyl)piperazin-1-yl]-2-methyl-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidine is sourced from PubChem (CID 2132522), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).