1-[2-[3-[(dimethylamino)methyl]-4-naphthalen-2-ylsulfonylpiperazin-1-yl]pyrimidin-5-yl]-2-(oxan-2-yloxy)ethanone

C28H35N5O5S — CID 153163114

IUPAC1-[2-[3-[(dimethylamino)methyl]-4-naphthalen-2-ylsulfonylpiperazin-1-yl]pyrimidin-5-yl]-2-(oxan-2-yloxy)ethanone
SMILESCN(C)CC1CN(c2ncc(C(=O)COC3CCCCO3)cn2)CCN1S(=O)(=O)c1ccc2ccccc2c1
InChIInChI=1S/C28H35N5O5S/c1-31(2)18-24-19-32(28-29-16-23(17-30-28)26(34)20-38-27-9-5-6-14-37-27)12-13-33(24)39(35,36)25-11-10-21-7-3-4-8-22(21)15-25/h3-4,7-8,10-11,15-17,24,27H,5-6,9,12-14,18-20H2,1-2H3
InChIKeyWCSQUPVRLSLIDX-UHFFFAOYSA-N
MW553.69 g/mol
LogP2.80
Rot. Bonds9

About 1-[2-[3-[(dimethylamino)methyl]-4-naphthalen-2-ylsulfonylpiperazin-1-yl]pyrimidin-5-yl]-2-(oxan-2-yloxy)ethanone

1-[2-[3-[(dimethylamino)methyl]-4-naphthalen-2-ylsulfonylpiperazin-1-yl]pyrimidin-5-yl]-2-(oxan-2-yloxy)ethanone (PubChem CID 153163114) has the molecular formula C28H35N5O5S and a molecular weight of 553.69 g/mol. Its IUPAC name is 1-[2-[3-[(dimethylamino)methyl]-4-naphthalen-2-ylsulfonylpiperazin-1-yl]pyrimidin-5-yl]-2-(oxan-2-yloxy)ethanone.

Molecular Properties

Compound Name1-[2-[3-[(dimethylamino)methyl]-4-naphthalen-2-ylsulfonylpiperazin-1-yl]pyrimidin-5-yl]-2-(oxan-2-yloxy)ethanone
PubChem CID153163114
Molecular FormulaC28H35N5O5S
Molecular Weight553.69 g/mol
Exact Mass553.24
IUPAC Name1-[2-[3-[(dimethylamino)methyl]-4-naphthalen-2-ylsulfonylpiperazin-1-yl]pyrimidin-5-yl]-2-(oxan-2-yloxy)ethanone
SMILESCN(C)CC1CN(c2ncc(C(=O)COC3CCCCO3)cn2)CCN1S(=O)(=O)c1ccc2ccccc2c1
InChIInChI=1S/C28H35N5O5S/c1-31(2)18-24-19-32(28-29-16-23(17-30-28)26(34)20-38-27-9-5-6-14-37-27)12-13-33(24)39(35,36)25-11-10-21-7-3-4-8-22(21)15-25/h3-4,7-8,10-11,15-17,24,27H,5-6,9,12-14,18-20H2,1-2H3
InChIKeyWCSQUPVRLSLIDX-UHFFFAOYSA-N
XLogP2.80
TPSA105.17 Ų
H-Bond Donors
H-Bond Acceptors9
Rotatable Bonds9
Heavy Atoms39
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500553.69
LogP ≤ 52.80
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 109

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Related Compounds

1-[2-(4-naphthalen-2-ylsulfonylpiperazin-1-yl)pyrimidin-5-yl]-2-(oxan-2-yloxy)ethanone
CID 158186855
1-[5-(4-naphthalen-2-ylsulfonylpiperazin-1-yl)pyrazin-2-yl]-2-(oxan-2-yloxy)ethanone
CID 159757497
1-naphthalen-2-yl-2-(oxan-2-yloxy)ethanone
CID 10945509
2-[3-(naphthalen-2-ylsulfonylamino)azetidin-1-yl]-N-(oxan-2-yloxy)pyrimidine-5-carboxamide
CID 59367688
2-[(3-naphthalen-2-ylsulfonyl-3-azabicyclo[3.1.0]hexan-6-yl)amino]-N-(oxan-2-yloxy)pyrimidine-5-carboxamide
CID 59367593
1-[2-[4-[[(5-methoxy-1H-indol-3-yl)methylamino]methyl]piperidin-1-yl]pyrimidin-5-yl]-2-(oxan-2-yloxy)ethanone
CID 58296441
1-[2-[2-[[(ethenylidene-naphthalen-2-yl-oxo-λ6-sulfanyl)amino]methyl]morpholin-4-yl]pyrimidin-5-yl]ethanone
CID 142804320
(E)-3-(1-naphthalen-2-ylsulfonylpyrrol-3-yl)-N-(oxan-2-yloxy)prop-2-enamide
CID 86630027
9H-fluoren-9-ylmethyl N-[(E)-1-[4-[5-[2-(oxan-2-yloxy)acetyl]pyrimidin-2-yl]piperazin-1-yl]-4-phenylbut-3-en-2-yl]carbamate
CID 148642439
1-[4-(dimethylamino)-2-(4-naphthalen-2-ylsulfonylpiperazin-1-yl)pyrimidin-5-yl]-2-hydroxyethanone;1-fluoro-2-hydroperoxyethyne;dihydrofluoride
CID 161200676
2-methyl-1-naphthalen-2-ylsulfonylpiperidine
CID 3745150
(2S)-1-naphthalen-2-ylsulfonyl-N,N-di(propan-2-yl)pyrrolidine-2-carboxamide
CID 8779523

Frequently Asked Questions

What is the IUPAC name of 1-[2-[3-[(dimethylamino)methyl]-4-naphthalen-2-ylsulfonylpiperazin-1-yl]pyrimidin-5-yl]-2-(oxan-2-yloxy)ethanone?
The IUPAC name of 1-[2-[3-[(dimethylamino)methyl]-4-naphthalen-2-ylsulfonylpiperazin-1-yl]pyrimidin-5-yl]-2-(oxan-2-yloxy)ethanone (CID 153163114) is 1-[2-[3-[(dimethylamino)methyl]-4-naphthalen-2-ylsulfonylpiperazin-1-yl]pyrimidin-5-yl]-2-(oxan-2-yloxy)ethanone.
What is the SMILES notation for 1-[2-[3-[(dimethylamino)methyl]-4-naphthalen-2-ylsulfonylpiperazin-1-yl]pyrimidin-5-yl]-2-(oxan-2-yloxy)ethanone?
The canonical SMILES for 1-[2-[3-[(dimethylamino)methyl]-4-naphthalen-2-ylsulfonylpiperazin-1-yl]pyrimidin-5-yl]-2-(oxan-2-yloxy)ethanone is CN(C)CC1CN(c2ncc(C(=O)COC3CCCCO3)cn2)CCN1S(=O)(=O)c1ccc2ccccc2c1.
What is the InChIKey of 1-[2-[3-[(dimethylamino)methyl]-4-naphthalen-2-ylsulfonylpiperazin-1-yl]pyrimidin-5-yl]-2-(oxan-2-yloxy)ethanone?
The InChIKey is WCSQUPVRLSLIDX-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H35N5O5S/c1-31(2)18-24-19-32(28-29-16-23(17-30-28)26(34)20-38-27-9-5-6-14-37-27)12-13-33(24)39(35,36)25-11-10-21-7-3-4-8-22(21)15-25/h3-4,7-8,10-11,15-17,24,27H,5-6,9,12-14,18-20H2,1-2H3.
What are the key properties of 1-[2-[3-[(dimethylamino)methyl]-4-naphthalen-2-ylsulfonylpiperazin-1-yl]pyrimidin-5-yl]-2-(oxan-2-yloxy)ethanone?
1-[2-[3-[(dimethylamino)methyl]-4-naphthalen-2-ylsulfonylpiperazin-1-yl]pyrimidin-5-yl]-2-(oxan-2-yloxy)ethanone has a molecular weight of 553.69 g/mol, XLogP of 2.80, 9 rotatable bonds, 0 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[2-[3-[(dimethylamino)methyl]-4-naphthalen-2-ylsulfonylpiperazin-1-yl]pyrimidin-5-yl]-2-(oxan-2-yloxy)ethanone is sourced from PubChem (CID 153163114), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).