1-[1-(3,6-dimethyl-2-nitrophenyl)sulfonylpiperidin-3-yl]piperazin-2-one;hydrochloride

C17H25ClN4O5S — CID 120712921

IUPAC1-[1-(3,6-dimethyl-2-nitrophenyl)sulfonylpiperidin-3-yl]piperazin-2-one;hydrochloride
SMILESCc1ccc(C)c(S(=O)(=O)N2CCCC(N3CCNCC3=O)C2)c1[N+](=O)[O-].Cl
InChIInChI=1S/C17H24N4O5S.ClH/c1-12-5-6-13(2)17(16(12)21(23)24)27(25,26)19-8-3-4-14(11-19)20-9-7-18-10-15(20)22;/h5-6,14,18H,3-4,7-11H2,1-2H3;1H
InChIKeyQVUYPYOBRCVVCG-UHFFFAOYSA-N
MW432.93 g/mol
LogP1.22
Rot. Bonds4

About 1-[1-(3,6-dimethyl-2-nitrophenyl)sulfonylpiperidin-3-yl]piperazin-2-one;hydrochloride

1-[1-(3,6-dimethyl-2-nitrophenyl)sulfonylpiperidin-3-yl]piperazin-2-one;hydrochloride (PubChem CID 120712921) has the molecular formula C17H25ClN4O5S and a molecular weight of 432.93 g/mol. Its IUPAC name is 1-[1-(3,6-dimethyl-2-nitrophenyl)sulfonylpiperidin-3-yl]piperazin-2-one;hydrochloride.

Molecular Properties

Compound Name1-[1-(3,6-dimethyl-2-nitrophenyl)sulfonylpiperidin-3-yl]piperazin-2-one;hydrochloride
PubChem CID120712921
Molecular FormulaC17H25ClN4O5S
Molecular Weight432.93 g/mol
Exact Mass432.12
IUPAC Name1-[1-(3,6-dimethyl-2-nitrophenyl)sulfonylpiperidin-3-yl]piperazin-2-one;hydrochloride
SMILESCc1ccc(C)c(S(=O)(=O)N2CCCC(N3CCNCC3=O)C2)c1[N+](=O)[O-].Cl
InChIInChI=1S/C17H24N4O5S.ClH/c1-12-5-6-13(2)17(16(12)21(23)24)27(25,26)19-8-3-4-14(11-19)20-9-7-18-10-15(20)22;/h5-6,14,18H,3-4,7-11H2,1-2H3;1H
InChIKeyQVUYPYOBRCVVCG-UHFFFAOYSA-N
XLogP1.22
TPSA112.86 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500432.93
LogP ≤ 51.22
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Related Compounds

1-(3,6-dimethyl-2-nitrophenyl)sulfonylpiperidin-3-amine;hydrochloride
CID 120706103
1-[1-(3-fluoro-4-methoxy-2-methylphenyl)sulfonylpiperidin-3-yl]piperazin-2-one
CID 120712898
1-[1-(2,4-dichlorophenyl)sulfonylpiperidin-3-yl]piperazin-2-one;hydrochloride
CID 120712891
1-[1-(2-propan-2-ylphenyl)sulfonylpiperidin-3-yl]piperazin-2-one
CID 126785320
1-[1-(4-fluoro-3-methoxyphenyl)sulfonylpiperidin-3-yl]piperazin-2-one;hydrochloride
CID 120712913
3-(3,6-dimethyl-2-nitrophenyl)sulfonyl-3,9-diazabicyclo[4.2.1]nonane
CID 120711838
methyl 5-[3-(2-oxopiperazin-1-yl)piperidin-1-yl]sulfonyl-1,3-thiazole-4-carboxylate;hydrochloride
CID 120875719
3-methoxy-4-[3-(2-oxopiperazin-1-yl)piperidin-1-yl]sulfonylbenzonitrile
CID 120875722
1-[(3S)-1-(6,7-dihydro-5H-pyrrolo[1,2-a]imidazol-3-ylsulfonyl)piperidin-3-yl]piperazin-2-one
CID 124880693
1-(1-piperidin-3-ylsulfonylpiperidin-3-yl)piperazin-2-one
CID 136561193
2-(3,6-dimethyl-2-nitrophenyl)sulfonyl-3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrol-4-amine;hydrochloride
CID 120712837
1-[1-[1-(2,2-difluoroethyl)pyrazol-4-yl]sulfonylpiperidin-3-yl]piperazin-2-one;hydrochloride
CID 120712917

Frequently Asked Questions

What is the IUPAC name of 1-[1-(3,6-dimethyl-2-nitrophenyl)sulfonylpiperidin-3-yl]piperazin-2-one;hydrochloride?
The IUPAC name of 1-[1-(3,6-dimethyl-2-nitrophenyl)sulfonylpiperidin-3-yl]piperazin-2-one;hydrochloride (CID 120712921) is 1-[1-(3,6-dimethyl-2-nitrophenyl)sulfonylpiperidin-3-yl]piperazin-2-one;hydrochloride.
What is the SMILES notation for 1-[1-(3,6-dimethyl-2-nitrophenyl)sulfonylpiperidin-3-yl]piperazin-2-one;hydrochloride?
The canonical SMILES for 1-[1-(3,6-dimethyl-2-nitrophenyl)sulfonylpiperidin-3-yl]piperazin-2-one;hydrochloride is Cc1ccc(C)c(S(=O)(=O)N2CCCC(N3CCNCC3=O)C2)c1[N+](=O)[O-].Cl.
What is the InChIKey of 1-[1-(3,6-dimethyl-2-nitrophenyl)sulfonylpiperidin-3-yl]piperazin-2-one;hydrochloride?
The InChIKey is QVUYPYOBRCVVCG-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H24N4O5S.ClH/c1-12-5-6-13(2)17(16(12)21(23)24)27(25,26)19-8-3-4-14(11-19)20-9-7-18-10-15(20)22;/h5-6,14,18H,3-4,7-11H2,1-2H3;1H.
What are the key properties of 1-[1-(3,6-dimethyl-2-nitrophenyl)sulfonylpiperidin-3-yl]piperazin-2-one;hydrochloride?
1-[1-(3,6-dimethyl-2-nitrophenyl)sulfonylpiperidin-3-yl]piperazin-2-one;hydrochloride has a molecular weight of 432.93 g/mol, XLogP of 1.22, 4 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[1-(3,6-dimethyl-2-nitrophenyl)sulfonylpiperidin-3-yl]piperazin-2-one;hydrochloride is sourced from PubChem (CID 120712921), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).