4-[(7-chloro-2H-chromen-3-yl)sulfonyl]-1-[(1-ethanimidoylpiperidin-4-yl)methyl]piperazin-2-one;hydrochloride

C21H28Cl2N4O4S — CID 23447507

IUPAC4-[(7-chloro-2H-chromen-3-yl)sulfonyl]-1-[(1-ethanimidoylpiperidin-4-yl)methyl]piperazin-2-one;hydrochloride
SMILESCl.[H]/N=C(\C)N1CCC(CN2CCN(S(=O)(=O)C3=Cc4ccc(Cl)cc4OC3)CC2=O)CC1
InChIInChI=1S/C21H27ClN4O4S.ClH/c1-15(23)24-6-4-16(5-7-24)12-25-8-9-26(13-21(25)27)31(28,29)19-10-17-2-3-18(22)11-20(17)30-14-19;/h2-3,10-11,16,23H,4-9,12-14H2,1H3;1H/b23-15+;
InChIKeyNMWNEAGXIICVAO-BUGNPGDCSA-N
MW503.45 g/mol
LogP2.68
Rot. Bonds4

About 4-[(7-chloro-2H-chromen-3-yl)sulfonyl]-1-[(1-ethanimidoylpiperidin-4-yl)methyl]piperazin-2-one;hydrochloride

4-[(7-chloro-2H-chromen-3-yl)sulfonyl]-1-[(1-ethanimidoylpiperidin-4-yl)methyl]piperazin-2-one;hydrochloride (PubChem CID 23447507) has the molecular formula C21H28Cl2N4O4S and a molecular weight of 503.45 g/mol. Its IUPAC name is 4-[(7-chloro-2H-chromen-3-yl)sulfonyl]-1-[(1-ethanimidoylpiperidin-4-yl)methyl]piperazin-2-one;hydrochloride.

Molecular Properties

Compound Name4-[(7-chloro-2H-chromen-3-yl)sulfonyl]-1-[(1-ethanimidoylpiperidin-4-yl)methyl]piperazin-2-one;hydrochloride
PubChem CID23447507
Molecular FormulaC21H28Cl2N4O4S
Molecular Weight503.45 g/mol
Exact Mass502.12
IUPAC Name4-[(7-chloro-2H-chromen-3-yl)sulfonyl]-1-[(1-ethanimidoylpiperidin-4-yl)methyl]piperazin-2-one;hydrochloride
SMILESCl.[H]/N=C(\C)N1CCC(CN2CCN(S(=O)(=O)C3=Cc4ccc(Cl)cc4OC3)CC2=O)CC1
InChIInChI=1S/C21H27ClN4O4S.ClH/c1-15(23)24-6-4-16(5-7-24)12-25-8-9-26(13-21(25)27)31(28,29)19-10-17-2-3-18(22)11-20(17)30-14-19;/h2-3,10-11,16,23H,4-9,12-14H2,1H3;1H/b23-15+;
InChIKeyNMWNEAGXIICVAO-BUGNPGDCSA-N
XLogP2.68
TPSA94.01 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500503.45
LogP ≤ 52.68
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'imine_2', 'substructure': 'N/A'}

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Related Compounds

N-[4-[(7-chloro-2H-chromen-3-yl)sulfonyl]-2-oxopiperazin-1-yl]-N-(1-pyridin-4-ylpiperidin-4-yl)acetamide;hydrochloride
CID 22727296
1-[(1-ethanimidoylpiperidin-4-yl)methyl]-4-[4-(imidazol-1-ylmethyl)phenyl]sulfonylpiperazin-2-one
CID 23447530
methyl 4-[[4-[(7-chloro-2H-chromen-3-yl)sulfonyl]-2-oxopiperazin-1-yl]methyl]-1-pyridin-4-ylpiperidine-4-carboxylate
CID 23447569
4-[(7-bromo-2H-chromen-3-yl)sulfonyl]-1-[methyl-(1-pyridin-4-ylpiperidin-4-yl)amino]piperazin-2-one;hydrochloride
CID 22727174
N'-[4-[[4-(6-chloronaphthalen-2-yl)sulfonyl-2-oxopiperazin-1-yl]methyl]cyclohexyl]ethanimidamide
CID 23447346
4-[(6-chloro-1-benzothiophen-2-yl)sulfonyl]-1-(piperidin-4-ylmethyl)piperazin-2-one
CID 67014811
2-[4-[[4-[(6-chloro-1-benzothiophen-2-yl)sulfonyl]-2-oxopiperazin-1-yl]methyl]piperidin-1-yl]acetamide
CID 67014253
4-(6-chloronaphthalen-2-yl)sulfonyl-1-(pyrrolidin-3-ylmethyl)piperazin-2-one
CID 23447419
4-[(6-chloro-1-benzothiophen-2-yl)sulfonyl]-1-[[1-[2-(dimethylamino)pyrimidin-4-yl]piperidin-4-yl]methyl]piperazin-2-one
CID 67014429
[3-[(1-ethanimidoylpiperidin-4-yl)methoxy]-5-methylphenyl] 2-chlorobenzenesulfonate;hydrochloride
CID 86755211
4-(6-chloronaphthalen-2-yl)sulfonyl-1-[[4-(morpholine-4-carboximidoyl)phenyl]methyl]piperazin-2-one;hydrochloride
CID 23447518
[4-(6-chloronaphthalen-2-yl)sulfonylpiperazin-1-yl]-[4-(1-ethanimidoylpiperidin-4-yl)phenyl]methanone;hydrochloride
CID 22628091

Frequently Asked Questions

What is the IUPAC name of 4-[(7-chloro-2H-chromen-3-yl)sulfonyl]-1-[(1-ethanimidoylpiperidin-4-yl)methyl]piperazin-2-one;hydrochloride?
The IUPAC name of 4-[(7-chloro-2H-chromen-3-yl)sulfonyl]-1-[(1-ethanimidoylpiperidin-4-yl)methyl]piperazin-2-one;hydrochloride (CID 23447507) is 4-[(7-chloro-2H-chromen-3-yl)sulfonyl]-1-[(1-ethanimidoylpiperidin-4-yl)methyl]piperazin-2-one;hydrochloride.
What is the SMILES notation for 4-[(7-chloro-2H-chromen-3-yl)sulfonyl]-1-[(1-ethanimidoylpiperidin-4-yl)methyl]piperazin-2-one;hydrochloride?
The canonical SMILES for 4-[(7-chloro-2H-chromen-3-yl)sulfonyl]-1-[(1-ethanimidoylpiperidin-4-yl)methyl]piperazin-2-one;hydrochloride is Cl.[H]/N=C(\C)N1CCC(CN2CCN(S(=O)(=O)C3=Cc4ccc(Cl)cc4OC3)CC2=O)CC1.
What is the InChIKey of 4-[(7-chloro-2H-chromen-3-yl)sulfonyl]-1-[(1-ethanimidoylpiperidin-4-yl)methyl]piperazin-2-one;hydrochloride?
The InChIKey is NMWNEAGXIICVAO-BUGNPGDCSA-N. The full InChI is InChI=1S/C21H27ClN4O4S.ClH/c1-15(23)24-6-4-16(5-7-24)12-25-8-9-26(13-21(25)27)31(28,29)19-10-17-2-3-18(22)11-20(17)30-14-19;/h2-3,10-11,16,23H,4-9,12-14H2,1H3;1H/b23-15+;.
What are the key properties of 4-[(7-chloro-2H-chromen-3-yl)sulfonyl]-1-[(1-ethanimidoylpiperidin-4-yl)methyl]piperazin-2-one;hydrochloride?
4-[(7-chloro-2H-chromen-3-yl)sulfonyl]-1-[(1-ethanimidoylpiperidin-4-yl)methyl]piperazin-2-one;hydrochloride has a molecular weight of 503.45 g/mol, XLogP of 2.68, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[(7-chloro-2H-chromen-3-yl)sulfonyl]-1-[(1-ethanimidoylpiperidin-4-yl)methyl]piperazin-2-one;hydrochloride is sourced from PubChem (CID 23447507), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).