1-[4-[4-[[4-[4-(oxan-4-ylsulfonyl)phenyl]pyrimidin-2-yl]amino]benzoyl]piperazin-1-yl]ethanone

C28H31N5O5S — CID 11238167

IUPAC1-[4-[4-[[4-[4-(oxan-4-ylsulfonyl)phenyl]pyrimidin-2-yl]amino]benzoyl]piperazin-1-yl]ethanone
SMILESCC(=O)N1CCN(C(=O)c2ccc(Nc3nccc(-c4ccc(S(=O)(=O)C5CCOCC5)cc4)n3)cc2)CC1
InChIInChI=1S/C28H31N5O5S/c1-20(34)32-14-16-33(17-15-32)27(35)22-2-6-23(7-3-22)30-28-29-13-10-26(31-28)21-4-8-24(9-5-21)39(36,37)25-11-18-38-19-12-25/h2-10,13,25H,11-12,14-19H2,1H3,(H,29,30,31)
InChIKeyDMTBLONIPBNYCE-UHFFFAOYSA-N
MW549.65 g/mol
LogP3.14
Rot. Bonds6

About 1-[4-[4-[[4-[4-(oxan-4-ylsulfonyl)phenyl]pyrimidin-2-yl]amino]benzoyl]piperazin-1-yl]ethanone

1-[4-[4-[[4-[4-(oxan-4-ylsulfonyl)phenyl]pyrimidin-2-yl]amino]benzoyl]piperazin-1-yl]ethanone (PubChem CID 11238167) has the molecular formula C28H31N5O5S and a molecular weight of 549.65 g/mol. Its IUPAC name is 1-[4-[4-[[4-[4-(oxan-4-ylsulfonyl)phenyl]pyrimidin-2-yl]amino]benzoyl]piperazin-1-yl]ethanone.

Molecular Properties

Compound Name1-[4-[4-[[4-[4-(oxan-4-ylsulfonyl)phenyl]pyrimidin-2-yl]amino]benzoyl]piperazin-1-yl]ethanone
PubChem CID11238167
Molecular FormulaC28H31N5O5S
Molecular Weight549.65 g/mol
Exact Mass549.20
IUPAC Name1-[4-[4-[[4-[4-(oxan-4-ylsulfonyl)phenyl]pyrimidin-2-yl]amino]benzoyl]piperazin-1-yl]ethanone
SMILESCC(=O)N1CCN(C(=O)c2ccc(Nc3nccc(-c4ccc(S(=O)(=O)C5CCOCC5)cc4)n3)cc2)CC1
InChIInChI=1S/C28H31N5O5S/c1-20(34)32-14-16-33(17-15-32)27(35)22-2-6-23(7-3-22)30-28-29-13-10-26(31-28)21-4-8-24(9-5-21)39(36,37)25-11-18-38-19-12-25/h2-10,13,25H,11-12,14-19H2,1H3,(H,29,30,31)
InChIKeyDMTBLONIPBNYCE-UHFFFAOYSA-N
XLogP3.14
TPSA121.80 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds6
Heavy Atoms39
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500549.65
LogP ≤ 53.14
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

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Frequently Asked Questions

What is the IUPAC name of 1-[4-[4-[[4-[4-(oxan-4-ylsulfonyl)phenyl]pyrimidin-2-yl]amino]benzoyl]piperazin-1-yl]ethanone?
The IUPAC name of 1-[4-[4-[[4-[4-(oxan-4-ylsulfonyl)phenyl]pyrimidin-2-yl]amino]benzoyl]piperazin-1-yl]ethanone (CID 11238167) is 1-[4-[4-[[4-[4-(oxan-4-ylsulfonyl)phenyl]pyrimidin-2-yl]amino]benzoyl]piperazin-1-yl]ethanone.
What is the SMILES notation for 1-[4-[4-[[4-[4-(oxan-4-ylsulfonyl)phenyl]pyrimidin-2-yl]amino]benzoyl]piperazin-1-yl]ethanone?
The canonical SMILES for 1-[4-[4-[[4-[4-(oxan-4-ylsulfonyl)phenyl]pyrimidin-2-yl]amino]benzoyl]piperazin-1-yl]ethanone is CC(=O)N1CCN(C(=O)c2ccc(Nc3nccc(-c4ccc(S(=O)(=O)C5CCOCC5)cc4)n3)cc2)CC1.
What is the InChIKey of 1-[4-[4-[[4-[4-(oxan-4-ylsulfonyl)phenyl]pyrimidin-2-yl]amino]benzoyl]piperazin-1-yl]ethanone?
The InChIKey is DMTBLONIPBNYCE-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H31N5O5S/c1-20(34)32-14-16-33(17-15-32)27(35)22-2-6-23(7-3-22)30-28-29-13-10-26(31-28)21-4-8-24(9-5-21)39(36,37)25-11-18-38-19-12-25/h2-10,13,25H,11-12,14-19H2,1H3,(H,29,30,31).
What are the key properties of 1-[4-[4-[[4-[4-(oxan-4-ylsulfonyl)phenyl]pyrimidin-2-yl]amino]benzoyl]piperazin-1-yl]ethanone?
1-[4-[4-[[4-[4-(oxan-4-ylsulfonyl)phenyl]pyrimidin-2-yl]amino]benzoyl]piperazin-1-yl]ethanone has a molecular weight of 549.65 g/mol, XLogP of 3.14, 6 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[4-[4-[[4-[4-(oxan-4-ylsulfonyl)phenyl]pyrimidin-2-yl]amino]benzoyl]piperazin-1-yl]ethanone is sourced from PubChem (CID 11238167), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).