[1-[4-(4-bromophenyl)pyrimidin-2-yl]-5-oxopyrrolidin-3-yl]methanesulfonyl chloride

C15H13BrClN3O3S — CID 168674558

IUPAC[1-[4-(4-bromophenyl)pyrimidin-2-yl]-5-oxopyrrolidin-3-yl]methanesulfonyl chloride
SMILESO=C1CC(CS(=O)(=O)Cl)CN1c1nccc(-c2ccc(Br)cc2)n1
InChIInChI=1S/C15H13BrClN3O3S/c16-12-3-1-11(2-4-12)13-5-6-18-15(19-13)20-8-10(7-14(20)21)9-24(17,22)23/h1-6,10H,7-9H2
InChIKeyATJHKYQZZVQVJC-UHFFFAOYSA-N
MW430.71 g/mol
LogP2.83
Rot. Bonds4

About [1-[4-(4-bromophenyl)pyrimidin-2-yl]-5-oxopyrrolidin-3-yl]methanesulfonyl chloride

[1-[4-(4-bromophenyl)pyrimidin-2-yl]-5-oxopyrrolidin-3-yl]methanesulfonyl chloride (PubChem CID 168674558) has the molecular formula C15H13BrClN3O3S and a molecular weight of 430.71 g/mol. Its IUPAC name is [1-[4-(4-bromophenyl)pyrimidin-2-yl]-5-oxopyrrolidin-3-yl]methanesulfonyl chloride.

Molecular Properties

Compound Name[1-[4-(4-bromophenyl)pyrimidin-2-yl]-5-oxopyrrolidin-3-yl]methanesulfonyl chloride
PubChem CID168674558
Molecular FormulaC15H13BrClN3O3S
Molecular Weight430.71 g/mol
Exact Mass428.95
IUPAC Name[1-[4-(4-bromophenyl)pyrimidin-2-yl]-5-oxopyrrolidin-3-yl]methanesulfonyl chloride
SMILESO=C1CC(CS(=O)(=O)Cl)CN1c1nccc(-c2ccc(Br)cc2)n1
InChIInChI=1S/C15H13BrClN3O3S/c16-12-3-1-11(2-4-12)13-5-6-18-15(19-13)20-8-10(7-14(20)21)9-24(17,22)23/h1-6,10H,7-9H2
InChIKeyATJHKYQZZVQVJC-UHFFFAOYSA-N
XLogP2.83
TPSA80.23 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500430.71
LogP ≤ 52.83
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Related Compounds

1-[4-(4-bromophenyl)pyrimidin-2-yl]-4-hydroxypyrrolidin-2-one
CID 168704107
(5-oxo-1-pyrimidin-2-ylpyrrolidin-3-yl)methanesulfonyl chloride
CID 168674576
1-[4-(4-bromophenyl)pyrimidin-2-yl]-5-oxopyrrolidine-3-carboxamide
CID 168698584
[1-[2-[(4-bromophenyl)methyl]pyrazol-3-yl]-5-oxopyrrolidin-3-yl]methanesulfonyl chloride
CID 168674485
[1-(2,6-dibromo-3-pyridinyl)-5-oxopyrrolidin-3-yl]methanesulfonyl chloride
CID 168673863
[5-oxo-1-(4-thiophen-2-ylpyrimidin-2-yl)pyrrolidin-3-yl]methanesulfonyl fluoride
CID 168677868
[1-(6-bromopyridazin-3-yl)-5-oxopyrrolidin-3-yl]methanesulfonyl chloride
CID 168674110
[1-(3-iodo-2-pyridinyl)-5-oxopyrrolidin-3-yl]methanesulfonyl chloride
CID 168674271
1-[4-(3-bromophenyl)pyrimidin-2-yl]-4-hydroxypyrrolidin-2-one
CID 168704108
1-[4-(3-bromophenyl)pyrimidin-2-yl]-4-sulfanylpyrrolidin-2-one
CID 168710760
1-(4-pyridin-3-ylpyrimidin-2-yl)-4-(sulfanylmethyl)pyrrolidin-2-one
CID 168672276
(5-oxo-1-pyrimidin-4-ylpyrrolidin-3-yl)methanesulfonyl chloride
CID 168674585

Frequently Asked Questions

What is the IUPAC name of [1-[4-(4-bromophenyl)pyrimidin-2-yl]-5-oxopyrrolidin-3-yl]methanesulfonyl chloride?
The IUPAC name of [1-[4-(4-bromophenyl)pyrimidin-2-yl]-5-oxopyrrolidin-3-yl]methanesulfonyl chloride (CID 168674558) is [1-[4-(4-bromophenyl)pyrimidin-2-yl]-5-oxopyrrolidin-3-yl]methanesulfonyl chloride.
What is the SMILES notation for [1-[4-(4-bromophenyl)pyrimidin-2-yl]-5-oxopyrrolidin-3-yl]methanesulfonyl chloride?
The canonical SMILES for [1-[4-(4-bromophenyl)pyrimidin-2-yl]-5-oxopyrrolidin-3-yl]methanesulfonyl chloride is O=C1CC(CS(=O)(=O)Cl)CN1c1nccc(-c2ccc(Br)cc2)n1.
What is the InChIKey of [1-[4-(4-bromophenyl)pyrimidin-2-yl]-5-oxopyrrolidin-3-yl]methanesulfonyl chloride?
The InChIKey is ATJHKYQZZVQVJC-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H13BrClN3O3S/c16-12-3-1-11(2-4-12)13-5-6-18-15(19-13)20-8-10(7-14(20)21)9-24(17,22)23/h1-6,10H,7-9H2.
What are the key properties of [1-[4-(4-bromophenyl)pyrimidin-2-yl]-5-oxopyrrolidin-3-yl]methanesulfonyl chloride?
[1-[4-(4-bromophenyl)pyrimidin-2-yl]-5-oxopyrrolidin-3-yl]methanesulfonyl chloride has a molecular weight of 430.71 g/mol, XLogP of 2.83, 4 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [1-[4-(4-bromophenyl)pyrimidin-2-yl]-5-oxopyrrolidin-3-yl]methanesulfonyl chloride is sourced from PubChem (CID 168674558), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).