[4-(5-bromopyrimidin-2-yl)piperazin-1-yl]-(4-pyrrolidin-1-ylsulfonylphenyl)methanone

C19H22BrN5O3S — CID 46455043

IUPAC[4-(5-bromopyrimidin-2-yl)piperazin-1-yl]-(4-pyrrolidin-1-ylsulfonylphenyl)methanone
SMILESO=C(c1ccc(S(=O)(=O)N2CCCC2)cc1)N1CCN(c2ncc(Br)cn2)CC1
InChIInChI=1S/C19H22BrN5O3S/c20-16-13-21-19(22-14-16)24-11-9-23(10-12-24)18(26)15-3-5-17(6-4-15)29(27,28)25-7-1-2-8-25/h3-6,13-14H,1-2,7-12H2
InChIKeyXWBWJTIJVZMDCZ-UHFFFAOYSA-N
MW480.39 g/mol
LogP1.99
Rot. Bonds4

About [4-(5-bromopyrimidin-2-yl)piperazin-1-yl]-(4-pyrrolidin-1-ylsulfonylphenyl)methanone

[4-(5-bromopyrimidin-2-yl)piperazin-1-yl]-(4-pyrrolidin-1-ylsulfonylphenyl)methanone (PubChem CID 46455043) has the molecular formula C19H22BrN5O3S and a molecular weight of 480.39 g/mol. Its IUPAC name is [4-(5-bromopyrimidin-2-yl)piperazin-1-yl]-(4-pyrrolidin-1-ylsulfonylphenyl)methanone.

Molecular Properties

Compound Name[4-(5-bromopyrimidin-2-yl)piperazin-1-yl]-(4-pyrrolidin-1-ylsulfonylphenyl)methanone
PubChem CID46455043
Molecular FormulaC19H22BrN5O3S
Molecular Weight480.39 g/mol
Exact Mass479.06
IUPAC Name[4-(5-bromopyrimidin-2-yl)piperazin-1-yl]-(4-pyrrolidin-1-ylsulfonylphenyl)methanone
SMILESO=C(c1ccc(S(=O)(=O)N2CCCC2)cc1)N1CCN(c2ncc(Br)cn2)CC1
InChIInChI=1S/C19H22BrN5O3S/c20-16-13-21-19(22-14-16)24-11-9-23(10-12-24)18(26)15-3-5-17(6-4-15)29(27,28)25-7-1-2-8-25/h3-6,13-14H,1-2,7-12H2
InChIKeyXWBWJTIJVZMDCZ-UHFFFAOYSA-N
XLogP1.99
TPSA86.71 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500480.39
LogP ≤ 51.99
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Related Compounds

[4-(azepan-1-ylsulfonyl)phenyl]-pyrrolidin-1-ylmethanone
CID 2444296
piperidin-1-yl-(4-pyrrolidin-1-ylsulfonylphenyl)methanone
CID 799715
2-[4-(benzenesulfonyl)piperazin-1-yl]-5-bromopyrimidine
CID 39660614
[4-(5-bromopyrimidin-2-yl)piperazin-1-yl]-(4-propan-2-ylphenyl)methanone
CID 46464002
(4-methylphenyl)-[4-(5-pyrrolidin-1-ylsulfonyl-2-pyridinyl)piperazin-1-yl]methanone
CID 60505605
(4-pyrrolidin-1-ylsulfonylphenyl)-[4-[5-(trifluoromethyl)-2-pyridinyl]piperazin-1-yl]methanone
CID 26661687
(4-pyridin-1-ium-4-ylpiperazin-1-yl)-(4-pyrrolidin-1-ylsulfonylphenyl)methanone
CID 9228522
[4-(6-bromo-1,3-benzothiazol-2-yl)piperazin-1-yl]-(4-piperidin-1-ylsulfonylphenyl)methanone
CID 43981732
(4-imidazo[1,2-b]pyridazin-6-ylpiperazin-1-yl)-(4-pyrrolidin-1-ylsulfonylphenyl)methanone
CID 134310595
[4-(3,5-dimethyl-1H-pyrazol-4-yl)piperazin-1-yl]-(4-pyrrolidin-1-ylsulfonylphenyl)methanone
CID 90506480
[4-(2-hydroxybenzoyl)piperazin-1-yl]-(4-pyrrolidin-1-ylsulfonylphenyl)methanone
CID 55646192
(4-pyrrolidin-1-ylsulfonylphenyl)-[4-[6-(1,2,4-triazol-1-yl)pyrimidin-4-yl]piperazin-1-yl]methanone
CID 90626483

Frequently Asked Questions

What is the IUPAC name of [4-(5-bromopyrimidin-2-yl)piperazin-1-yl]-(4-pyrrolidin-1-ylsulfonylphenyl)methanone?
The IUPAC name of [4-(5-bromopyrimidin-2-yl)piperazin-1-yl]-(4-pyrrolidin-1-ylsulfonylphenyl)methanone (CID 46455043) is [4-(5-bromopyrimidin-2-yl)piperazin-1-yl]-(4-pyrrolidin-1-ylsulfonylphenyl)methanone.
What is the SMILES notation for [4-(5-bromopyrimidin-2-yl)piperazin-1-yl]-(4-pyrrolidin-1-ylsulfonylphenyl)methanone?
The canonical SMILES for [4-(5-bromopyrimidin-2-yl)piperazin-1-yl]-(4-pyrrolidin-1-ylsulfonylphenyl)methanone is O=C(c1ccc(S(=O)(=O)N2CCCC2)cc1)N1CCN(c2ncc(Br)cn2)CC1.
What is the InChIKey of [4-(5-bromopyrimidin-2-yl)piperazin-1-yl]-(4-pyrrolidin-1-ylsulfonylphenyl)methanone?
The InChIKey is XWBWJTIJVZMDCZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H22BrN5O3S/c20-16-13-21-19(22-14-16)24-11-9-23(10-12-24)18(26)15-3-5-17(6-4-15)29(27,28)25-7-1-2-8-25/h3-6,13-14H,1-2,7-12H2.
What are the key properties of [4-(5-bromopyrimidin-2-yl)piperazin-1-yl]-(4-pyrrolidin-1-ylsulfonylphenyl)methanone?
[4-(5-bromopyrimidin-2-yl)piperazin-1-yl]-(4-pyrrolidin-1-ylsulfonylphenyl)methanone has a molecular weight of 480.39 g/mol, XLogP of 1.99, 4 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [4-(5-bromopyrimidin-2-yl)piperazin-1-yl]-(4-pyrrolidin-1-ylsulfonylphenyl)methanone is sourced from PubChem (CID 46455043), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).