4-amino-1-[4-(2-methyl-5-nitrophenyl)sulfonylpiperazin-1-yl]pentan-1-one;hydrochloride

C16H25ClN4O5S — CID 120558885

IUPAC4-amino-1-[4-(2-methyl-5-nitrophenyl)sulfonylpiperazin-1-yl]pentan-1-one;hydrochloride
SMILESCc1ccc([N+](=O)[O-])cc1S(=O)(=O)N1CCN(C(=O)CCC(C)N)CC1.Cl
InChIInChI=1S/C16H24N4O5S.ClH/c1-12-3-5-14(20(22)23)11-15(12)26(24,25)19-9-7-18(8-10-19)16(21)6-4-13(2)17;/h3,5,11,13H,4,6-10,17H2,1-2H3;1H
InChIKeySGBLWIYMGUDWDF-UHFFFAOYSA-N
MW420.92 g/mol
LogP1.29
Rot. Bonds6

About 4-amino-1-[4-(2-methyl-5-nitrophenyl)sulfonylpiperazin-1-yl]pentan-1-one;hydrochloride

4-amino-1-[4-(2-methyl-5-nitrophenyl)sulfonylpiperazin-1-yl]pentan-1-one;hydrochloride (PubChem CID 120558885) has the molecular formula C16H25ClN4O5S and a molecular weight of 420.92 g/mol. Its IUPAC name is 4-amino-1-[4-(2-methyl-5-nitrophenyl)sulfonylpiperazin-1-yl]pentan-1-one;hydrochloride.

Molecular Properties

Compound Name4-amino-1-[4-(2-methyl-5-nitrophenyl)sulfonylpiperazin-1-yl]pentan-1-one;hydrochloride
PubChem CID120558885
Molecular FormulaC16H25ClN4O5S
Molecular Weight420.92 g/mol
Exact Mass420.12
IUPAC Name4-amino-1-[4-(2-methyl-5-nitrophenyl)sulfonylpiperazin-1-yl]pentan-1-one;hydrochloride
SMILESCc1ccc([N+](=O)[O-])cc1S(=O)(=O)N1CCN(C(=O)CCC(C)N)CC1.Cl
InChIInChI=1S/C16H24N4O5S.ClH/c1-12-3-5-14(20(22)23)11-15(12)26(24,25)19-9-7-18(8-10-19)16(21)6-4-13(2)17;/h3,5,11,13H,4,6-10,17H2,1-2H3;1H
InChIKeySGBLWIYMGUDWDF-UHFFFAOYSA-N
XLogP1.29
TPSA126.85 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500420.92
LogP ≤ 51.29
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

2-ethoxy-1-[4-(2-methyl-5-nitrophenyl)sulfonylpiperazin-1-yl]ethanone
CID 9496358
2,2-dimethyl-N-[3-[4-(2-methyl-5-nitrophenyl)sulfonylpiperazin-1-yl]-3-oxopropyl]propanamide
CID 38118084
1-[4-(2-methyl-5-nitrophenyl)sulfonylpiperazin-1-yl]-3-phenylbutan-1-one
CID 43009358
1-[4-(2-methyl-5-nitrophenyl)sulfonylpiperazin-1-yl]-2-(4-nitrophenyl)sulfanylethanone
CID 26868406
1-[2-[4-(2-methyl-5-nitrophenyl)sulfonylpiperazin-1-yl]-2-oxoethyl]-5-nitropyridin-2-one
CID 55402210
1-[4-(2-methyl-5-nitrophenyl)sulfonylpiperazin-1-yl]-2-(4-methylphenoxy)ethanone
CID 38085460
2-(2-fluorophenyl)-1-[4-(2-methyl-5-nitrophenyl)sulfonylpiperazin-1-yl]ethanone
CID 26203624
1-[4-(2-methyl-5-nitrophenyl)sulfonylpiperazin-1-yl]-3-(5-phenylfuran-2-yl)propan-1-one
CID 38117056
2-[4-(2-methyl-5-nitrophenyl)sulfonylpiperazin-1-yl]propanoic acid
CID 119134402
4-amino-1-[4-(4-nitrobenzoyl)piperazin-1-yl]pentan-1-one;hydrochloride
CID 120563235
4-[2-[4-(2-methyl-5-nitrophenyl)sulfonylpiperazin-1-yl]-2-oxoethoxy]benzamide
CID 55403268
3-(1H-indol-3-yl)-1-[4-(2-methyl-5-nitrophenyl)sulfonylpiperazin-1-yl]propan-1-one
CID 26868373

Frequently Asked Questions

What is the IUPAC name of 4-amino-1-[4-(2-methyl-5-nitrophenyl)sulfonylpiperazin-1-yl]pentan-1-one;hydrochloride?
The IUPAC name of 4-amino-1-[4-(2-methyl-5-nitrophenyl)sulfonylpiperazin-1-yl]pentan-1-one;hydrochloride (CID 120558885) is 4-amino-1-[4-(2-methyl-5-nitrophenyl)sulfonylpiperazin-1-yl]pentan-1-one;hydrochloride.
What is the SMILES notation for 4-amino-1-[4-(2-methyl-5-nitrophenyl)sulfonylpiperazin-1-yl]pentan-1-one;hydrochloride?
The canonical SMILES for 4-amino-1-[4-(2-methyl-5-nitrophenyl)sulfonylpiperazin-1-yl]pentan-1-one;hydrochloride is Cc1ccc([N+](=O)[O-])cc1S(=O)(=O)N1CCN(C(=O)CCC(C)N)CC1.Cl.
What is the InChIKey of 4-amino-1-[4-(2-methyl-5-nitrophenyl)sulfonylpiperazin-1-yl]pentan-1-one;hydrochloride?
The InChIKey is SGBLWIYMGUDWDF-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H24N4O5S.ClH/c1-12-3-5-14(20(22)23)11-15(12)26(24,25)19-9-7-18(8-10-19)16(21)6-4-13(2)17;/h3,5,11,13H,4,6-10,17H2,1-2H3;1H.
What are the key properties of 4-amino-1-[4-(2-methyl-5-nitrophenyl)sulfonylpiperazin-1-yl]pentan-1-one;hydrochloride?
4-amino-1-[4-(2-methyl-5-nitrophenyl)sulfonylpiperazin-1-yl]pentan-1-one;hydrochloride has a molecular weight of 420.92 g/mol, XLogP of 1.29, 6 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 4-amino-1-[4-(2-methyl-5-nitrophenyl)sulfonylpiperazin-1-yl]pentan-1-one;hydrochloride is sourced from PubChem (CID 120558885), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).