4-[(7-bromo-2H-chromen-3-yl)sulfonyl]-1-[methyl-(1-pyridin-4-ylpiperidin-4-yl)amino]piperazin-2-one;hydrochloride

C24H29BrClN5O4S — CID 22727174

IUPAC4-[(7-bromo-2H-chromen-3-yl)sulfonyl]-1-[methyl-(1-pyridin-4-ylpiperidin-4-yl)amino]piperazin-2-one;hydrochloride
SMILESCN(C1CCN(c2ccncc2)CC1)N1CCN(S(=O)(=O)C2=Cc3ccc(Br)cc3OC2)CC1=O.Cl
InChIInChI=1S/C24H28BrN5O4S.ClH/c1-27(20-6-10-28(11-7-20)21-4-8-26-9-5-21)30-13-12-29(16-24(30)31)35(32,33)22-14-18-2-3-19(25)15-23(18)34-17-22;/h2-5,8-9,14-15,20H,6-7,10-13,16-17H2,1H3;1H
InChIKeyVAXWGCDAOFCLDQ-UHFFFAOYSA-N
MW598.95 g/mol
LogP2.99
Rot. Bonds5

About 4-[(7-bromo-2H-chromen-3-yl)sulfonyl]-1-[methyl-(1-pyridin-4-ylpiperidin-4-yl)amino]piperazin-2-one;hydrochloride

4-[(7-bromo-2H-chromen-3-yl)sulfonyl]-1-[methyl-(1-pyridin-4-ylpiperidin-4-yl)amino]piperazin-2-one;hydrochloride (PubChem CID 22727174) has the molecular formula C24H29BrClN5O4S and a molecular weight of 598.95 g/mol. Its IUPAC name is 4-[(7-bromo-2H-chromen-3-yl)sulfonyl]-1-[methyl-(1-pyridin-4-ylpiperidin-4-yl)amino]piperazin-2-one;hydrochloride.

Molecular Properties

Compound Name4-[(7-bromo-2H-chromen-3-yl)sulfonyl]-1-[methyl-(1-pyridin-4-ylpiperidin-4-yl)amino]piperazin-2-one;hydrochloride
PubChem CID22727174
Molecular FormulaC24H29BrClN5O4S
Molecular Weight598.95 g/mol
Exact Mass597.08
IUPAC Name4-[(7-bromo-2H-chromen-3-yl)sulfonyl]-1-[methyl-(1-pyridin-4-ylpiperidin-4-yl)amino]piperazin-2-one;hydrochloride
SMILESCN(C1CCN(c2ccncc2)CC1)N1CCN(S(=O)(=O)C2=Cc3ccc(Br)cc3OC2)CC1=O.Cl
InChIInChI=1S/C24H28BrN5O4S.ClH/c1-27(20-6-10-28(11-7-20)21-4-8-26-9-5-21)30-13-12-29(16-24(30)31)35(32,33)22-14-18-2-3-19(25)15-23(18)34-17-22;/h2-5,8-9,14-15,20H,6-7,10-13,16-17H2,1H3;1H
InChIKeyVAXWGCDAOFCLDQ-UHFFFAOYSA-N
XLogP2.99
TPSA86.29 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms36
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500598.95
LogP ≤ 52.99
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

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Related Compounds

4-(7-bromo-2,2-dimethylchromen-3-yl)sulfonyl-1-[methyl-(1-pyridin-4-ylpiperidin-4-yl)amino]piperazin-2-one
CID 22727067
N-[4-[(7-chloro-2H-chromen-3-yl)sulfonyl]-2-oxopiperazin-1-yl]-N-(1-pyridin-4-ylpiperidin-4-yl)acetamide;hydrochloride
CID 22727296
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-chloro-2H-chromen-3-yl)sulfonyl]-1-[(1-ethanimidoylpiperidin-4-yl)methyl]piperazin-2-one;hydrochloride
CID 23447507
4-(6-chloronaphthalen-2-yl)sulfonyl-1-[ethyl-(1-pyridin-4-ylpiperidin-4-yl)amino]piperazin-2-one
CID 22727119
4-(6-chloronaphthalen-2-yl)sulfonyl-1-[[1-[2-[(dimethylamino)methyl]-4-pyridinyl]piperidin-4-yl]-methylamino]piperazin-2-one
CID 22727304
4-[(9-chloro-2,3-dihydro-1-benzoxepin-4-yl)sulfonyl]-1-[(1-pyridin-4-ylpiperidin-4-yl)amino]piperazin-2-one
CID 22727307
4-(6-chloronaphthalen-2-yl)sulfonyl-6-methyl-1-[methyl-(1-pyridin-4-ylpiperidin-4-yl)amino]piperazin-2-one
CID 22727184
4-[(E)-2-(4-bromophenyl)ethenyl]sulfonyl-1-[(1-pyridin-4-ylpiperidin-4-yl)amino]piperazin-2-one
CID 22727069
2-[[4-(6-chloronaphthalen-2-yl)sulfonyl-2-oxopiperazin-1-yl]-(4-pyridin-4-ylpiperazin-1-yl)amino]acetic acid
CID 22727182
N-[4-methyl-5-[3-oxo-4-[(1-pyridin-4-ylpiperidin-4-yl)amino]piperazin-1-yl]sulfonyl-1,3-thiazol-2-yl]acetamide
CID 139896400
2-(1-pyridin-4-ylpiperidin-4-yl)acetyl chloride;hydrochloride
CID 22721805

Frequently Asked Questions

What is the IUPAC name of 4-[(7-bromo-2H-chromen-3-yl)sulfonyl]-1-[methyl-(1-pyridin-4-ylpiperidin-4-yl)amino]piperazin-2-one;hydrochloride?
The IUPAC name of 4-[(7-bromo-2H-chromen-3-yl)sulfonyl]-1-[methyl-(1-pyridin-4-ylpiperidin-4-yl)amino]piperazin-2-one;hydrochloride (CID 22727174) is 4-[(7-bromo-2H-chromen-3-yl)sulfonyl]-1-[methyl-(1-pyridin-4-ylpiperidin-4-yl)amino]piperazin-2-one;hydrochloride.
What is the SMILES notation for 4-[(7-bromo-2H-chromen-3-yl)sulfonyl]-1-[methyl-(1-pyridin-4-ylpiperidin-4-yl)amino]piperazin-2-one;hydrochloride?
The canonical SMILES for 4-[(7-bromo-2H-chromen-3-yl)sulfonyl]-1-[methyl-(1-pyridin-4-ylpiperidin-4-yl)amino]piperazin-2-one;hydrochloride is CN(C1CCN(c2ccncc2)CC1)N1CCN(S(=O)(=O)C2=Cc3ccc(Br)cc3OC2)CC1=O.Cl.
What is the InChIKey of 4-[(7-bromo-2H-chromen-3-yl)sulfonyl]-1-[methyl-(1-pyridin-4-ylpiperidin-4-yl)amino]piperazin-2-one;hydrochloride?
The InChIKey is VAXWGCDAOFCLDQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H28BrN5O4S.ClH/c1-27(20-6-10-28(11-7-20)21-4-8-26-9-5-21)30-13-12-29(16-24(30)31)35(32,33)22-14-18-2-3-19(25)15-23(18)34-17-22;/h2-5,8-9,14-15,20H,6-7,10-13,16-17H2,1H3;1H.
What are the key properties of 4-[(7-bromo-2H-chromen-3-yl)sulfonyl]-1-[methyl-(1-pyridin-4-ylpiperidin-4-yl)amino]piperazin-2-one;hydrochloride?
4-[(7-bromo-2H-chromen-3-yl)sulfonyl]-1-[methyl-(1-pyridin-4-ylpiperidin-4-yl)amino]piperazin-2-one;hydrochloride has a molecular weight of 598.95 g/mol, XLogP of 2.99, 5 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[(7-bromo-2H-chromen-3-yl)sulfonyl]-1-[methyl-(1-pyridin-4-ylpiperidin-4-yl)amino]piperazin-2-one;hydrochloride is sourced from PubChem (CID 22727174), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).