4-(4-benzylsulfonylpiperazin-1-yl)-6-bromoquinazoline

C19H19BrN4O2S — CID 87020756

IUPAC4-(4-benzylsulfonylpiperazin-1-yl)-6-bromoquinazoline
SMILESO=S(=O)(Cc1ccccc1)N1CCN(c2ncnc3ccc(Br)cc23)CC1
InChIInChI=1S/C19H19BrN4O2S/c20-16-6-7-18-17(12-16)19(22-14-21-18)23-8-10-24(11-9-23)27(25,26)13-15-4-2-1-3-5-15/h1-7,12,14H,8-11,13H2
InChIKeyVWVWDRRLWREXFW-UHFFFAOYSA-N
MW447.36 g/mol
LogP3.04
Rot. Bonds4

About 4-(4-benzylsulfonylpiperazin-1-yl)-6-bromoquinazoline

4-(4-benzylsulfonylpiperazin-1-yl)-6-bromoquinazoline (PubChem CID 87020756) has the molecular formula C19H19BrN4O2S and a molecular weight of 447.36 g/mol. Its IUPAC name is 4-(4-benzylsulfonylpiperazin-1-yl)-6-bromoquinazoline.

Molecular Properties

Compound Name4-(4-benzylsulfonylpiperazin-1-yl)-6-bromoquinazoline
PubChem CID87020756
Molecular FormulaC19H19BrN4O2S
Molecular Weight447.36 g/mol
Exact Mass446.04
IUPAC Name4-(4-benzylsulfonylpiperazin-1-yl)-6-bromoquinazoline
SMILESO=S(=O)(Cc1ccccc1)N1CCN(c2ncnc3ccc(Br)cc23)CC1
InChIInChI=1S/C19H19BrN4O2S/c20-16-6-7-18-17(12-16)19(22-14-21-18)23-8-10-24(11-9-23)27(25,26)13-15-4-2-1-3-5-15/h1-7,12,14H,8-11,13H2
InChIKeyVWVWDRRLWREXFW-UHFFFAOYSA-N
XLogP3.04
TPSA66.40 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500447.36
LogP ≤ 53.04
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Related Compounds

4-(4-benzylsulfonylpiperazin-1-yl)thieno[2,3-d]pyrimidine
CID 9109711
4-(4-benzylsulfonylpiperazin-1-yl)-5-fluoroquinazoline
CID 60520728
6-bromo-4-[4-(2-fluorophenyl)piperazin-1-yl]quinazoline
CID 87020699
6-bromo-4-[1-(2-phenylethyl)-6,7-dihydro-4H-imidazo[4,5-c]pyridin-5-yl]quinazoline
CID 133452451
2-(4-benzylsulfonylpiperazin-1-yl)-3-phenylquinoxaline
CID 46093711
4-(4-benzylsulfonylpiperazin-1-yl)-6-phenylpyrimidine
CID 20933367
4-(4-benzylsulfonylpiperazin-1-yl)-6-(4-methylpiperazin-1-yl)pyrimidine
CID 56922983
1-[1-(6-bromoquinazolin-4-yl)piperidin-4-yl]-3-phenylurea
CID 86946136
6-bromo-4-[4-(3-methylsulfonylphenyl)-1,4-diazepan-1-yl]quinazoline
CID 22031431
4-(4-benzylpiperazin-1-yl)-6-iodoquinazoline
CID 1191450
N-(1-benzylsulfonylpiperidin-4-yl)-6-methylquinazolin-4-amine
CID 133306585
6-bromo-4-(4-but-3-ynylpiperazin-1-yl)quinazoline
CID 86946151

Frequently Asked Questions

What is the IUPAC name of 4-(4-benzylsulfonylpiperazin-1-yl)-6-bromoquinazoline?
The IUPAC name of 4-(4-benzylsulfonylpiperazin-1-yl)-6-bromoquinazoline (CID 87020756) is 4-(4-benzylsulfonylpiperazin-1-yl)-6-bromoquinazoline.
What is the SMILES notation for 4-(4-benzylsulfonylpiperazin-1-yl)-6-bromoquinazoline?
The canonical SMILES for 4-(4-benzylsulfonylpiperazin-1-yl)-6-bromoquinazoline is O=S(=O)(Cc1ccccc1)N1CCN(c2ncnc3ccc(Br)cc23)CC1.
What is the InChIKey of 4-(4-benzylsulfonylpiperazin-1-yl)-6-bromoquinazoline?
The InChIKey is VWVWDRRLWREXFW-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H19BrN4O2S/c20-16-6-7-18-17(12-16)19(22-14-21-18)23-8-10-24(11-9-23)27(25,26)13-15-4-2-1-3-5-15/h1-7,12,14H,8-11,13H2.
What are the key properties of 4-(4-benzylsulfonylpiperazin-1-yl)-6-bromoquinazoline?
4-(4-benzylsulfonylpiperazin-1-yl)-6-bromoquinazoline has a molecular weight of 447.36 g/mol, XLogP of 3.04, 4 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(4-benzylsulfonylpiperazin-1-yl)-6-bromoquinazoline is sourced from PubChem (CID 87020756), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).