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

C22H25BrN4O2S2 — CID 3193028

IUPAC4-[4-(4-bromophenyl)sulfonylpiperazin-1-yl]-2,7-dimethyl-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidine
SMILESCc1nc(N2CCN(S(=O)(=O)c3ccc(Br)cc3)CC2)c2c3c(sc2n1)CC(C)CC3
InChIInChI=1S/C22H25BrN4O2S2/c1-14-3-8-18-19(13-14)30-22-20(18)21(24-15(2)25-22)26-9-11-27(12-10-26)31(28,29)17-6-4-16(23)5-7-17/h4-7,14H,3,8-13H2,1-2H3
InChIKeyLPWDMNIJFJQLOK-UHFFFAOYSA-N
MW521.51 g/mol
LogP4.40
Rot. Bonds3

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

4-[4-(4-bromophenyl)sulfonylpiperazin-1-yl]-2,7-dimethyl-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidine (PubChem CID 3193028) has the molecular formula C22H25BrN4O2S2 and a molecular weight of 521.51 g/mol. Its IUPAC name is 4-[4-(4-bromophenyl)sulfonylpiperazin-1-yl]-2,7-dimethyl-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidine.

Molecular Properties

Compound Name4-[4-(4-bromophenyl)sulfonylpiperazin-1-yl]-2,7-dimethyl-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidine
PubChem CID3193028
Molecular FormulaC22H25BrN4O2S2
Molecular Weight521.51 g/mol
Exact Mass520.06
IUPAC Name4-[4-(4-bromophenyl)sulfonylpiperazin-1-yl]-2,7-dimethyl-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidine
SMILESCc1nc(N2CCN(S(=O)(=O)c3ccc(Br)cc3)CC2)c2c3c(sc2n1)CC(C)CC3
InChIInChI=1S/C22H25BrN4O2S2/c1-14-3-8-18-19(13-14)30-22-20(18)21(24-15(2)25-22)26-9-11-27(12-10-26)31(28,29)17-6-4-16(23)5-7-17/h4-7,14H,3,8-13H2,1-2H3
InChIKeyLPWDMNIJFJQLOK-UHFFFAOYSA-N
XLogP4.40
TPSA66.40 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500521.51
LogP ≤ 54.40
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 4-[4-(4-bromophenyl)sulfonylpiperazin-1-yl]-2,7-dimethyl-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidine?
The IUPAC name of 4-[4-(4-bromophenyl)sulfonylpiperazin-1-yl]-2,7-dimethyl-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidine (CID 3193028) is 4-[4-(4-bromophenyl)sulfonylpiperazin-1-yl]-2,7-dimethyl-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidine.
What is the SMILES notation for 4-[4-(4-bromophenyl)sulfonylpiperazin-1-yl]-2,7-dimethyl-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidine?
The canonical SMILES for 4-[4-(4-bromophenyl)sulfonylpiperazin-1-yl]-2,7-dimethyl-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidine is Cc1nc(N2CCN(S(=O)(=O)c3ccc(Br)cc3)CC2)c2c3c(sc2n1)CC(C)CC3.
What is the InChIKey of 4-[4-(4-bromophenyl)sulfonylpiperazin-1-yl]-2,7-dimethyl-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidine?
The InChIKey is LPWDMNIJFJQLOK-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H25BrN4O2S2/c1-14-3-8-18-19(13-14)30-22-20(18)21(24-15(2)25-22)26-9-11-27(12-10-26)31(28,29)17-6-4-16(23)5-7-17/h4-7,14H,3,8-13H2,1-2H3.
What are the key properties of 4-[4-(4-bromophenyl)sulfonylpiperazin-1-yl]-2,7-dimethyl-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidine?
4-[4-(4-bromophenyl)sulfonylpiperazin-1-yl]-2,7-dimethyl-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidine has a molecular weight of 521.51 g/mol, XLogP of 4.40, 3 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[4-(4-bromophenyl)sulfonylpiperazin-1-yl]-2,7-dimethyl-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidine is sourced from PubChem (CID 3193028), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).