(2R)-2-amino-1-[4-(3-nitrophenyl)sulfonylpiperazin-1-yl]propan-1-one;hydrochloride

C13H19ClN4O5S — CID 119265525

IUPAC(2R)-2-amino-1-[4-(3-nitrophenyl)sulfonylpiperazin-1-yl]propan-1-one;hydrochloride
SMILESC[C@@H](N)C(=O)N1CCN(S(=O)(=O)c2cccc([N+](=O)[O-])c2)CC1.Cl
InChIInChI=1S/C13H18N4O5S.ClH/c1-10(14)13(18)15-5-7-16(8-6-15)23(21,22)12-4-2-3-11(9-12)17(19)20;/h2-4,9-10H,5-8,14H2,1H3;1H/t10-;/m1./s1
InChIKeyZQYXUEOJEZSDTK-HNCPQSOCSA-N
MW378.84 g/mol
LogP0.20
Rot. Bonds4

About (2R)-2-amino-1-[4-(3-nitrophenyl)sulfonylpiperazin-1-yl]propan-1-one;hydrochloride

(2R)-2-amino-1-[4-(3-nitrophenyl)sulfonylpiperazin-1-yl]propan-1-one;hydrochloride (PubChem CID 119265525) has the molecular formula C13H19ClN4O5S and a molecular weight of 378.84 g/mol. Its IUPAC name is (2R)-2-amino-1-[4-(3-nitrophenyl)sulfonylpiperazin-1-yl]propan-1-one;hydrochloride.

Molecular Properties

Compound Name(2R)-2-amino-1-[4-(3-nitrophenyl)sulfonylpiperazin-1-yl]propan-1-one;hydrochloride
PubChem CID119265525
Molecular FormulaC13H19ClN4O5S
Molecular Weight378.84 g/mol
Exact Mass378.08
IUPAC Name(2R)-2-amino-1-[4-(3-nitrophenyl)sulfonylpiperazin-1-yl]propan-1-one;hydrochloride
SMILESC[C@@H](N)C(=O)N1CCN(S(=O)(=O)c2cccc([N+](=O)[O-])c2)CC1.Cl
InChIInChI=1S/C13H18N4O5S.ClH/c1-10(14)13(18)15-5-7-16(8-6-15)23(21,22)12-4-2-3-11(9-12)17(19)20;/h2-4,9-10H,5-8,14H2,1H3;1H/t10-;/m1./s1
InChIKeyZQYXUEOJEZSDTK-HNCPQSOCSA-N
XLogP0.20
TPSA126.85 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500378.84
LogP ≤ 50.20
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-(3-nitrophenyl)sulfonylpiperazin-1-yl]propan-1-one
CID 55691172
N,N-dimethyl-4-(3-nitrophenyl)sulfonylpiperazine-1-carboxamide
CID 2945969
2-(4-tert-butylphenoxy)-1-[4-(3-nitrophenyl)sulfonylpiperazin-1-yl]propan-1-one
CID 43016601
2-butylsulfanyl-1-[4-(3-nitrophenyl)sulfonylpiperazin-1-yl]propan-1-one
CID 55921436
(4-tert-butylphenyl)-[4-(3-nitrophenyl)sulfonylpiperazin-1-yl]methanone
CID 26868082
2-(4-chlorophenyl)sulfanyl-1-[4-(3-nitrophenyl)sulfonylpiperazin-1-yl]propan-1-one
CID 42997960
(2R)-2-amino-1-[4-[3-(trifluoromethyl)phenyl]sulfonylpiperazin-1-yl]propan-1-one;hydrochloride
CID 119265690
2-chloro-1-[4-(3-nitrophenyl)sulfonylpiperazin-1-yl]ethanone
CID 25323226
N-[2-(2-methylpropanoylamino)ethyl]-4-(3-nitrophenyl)sulfonylpiperazine-1-carboxamide
CID 30863336
cyclobutyl-[4-(3-nitrophenyl)sulfonylpiperazin-1-yl]methanone
CID 8924343
N-[(2S)-1-[4-(3-acetylphenyl)sulfonylpiperazin-1-yl]-1-oxopropan-2-yl]-3-nitrobenzamide
CID 34426748
1-methyl-4-(3-nitrophenyl)sulfonylpiperazin-1-ium
CID 7324404

Frequently Asked Questions

What is the IUPAC name of (2R)-2-amino-1-[4-(3-nitrophenyl)sulfonylpiperazin-1-yl]propan-1-one;hydrochloride?
The IUPAC name of (2R)-2-amino-1-[4-(3-nitrophenyl)sulfonylpiperazin-1-yl]propan-1-one;hydrochloride (CID 119265525) is (2R)-2-amino-1-[4-(3-nitrophenyl)sulfonylpiperazin-1-yl]propan-1-one;hydrochloride.
What is the SMILES notation for (2R)-2-amino-1-[4-(3-nitrophenyl)sulfonylpiperazin-1-yl]propan-1-one;hydrochloride?
The canonical SMILES for (2R)-2-amino-1-[4-(3-nitrophenyl)sulfonylpiperazin-1-yl]propan-1-one;hydrochloride is C[C@@H](N)C(=O)N1CCN(S(=O)(=O)c2cccc([N+](=O)[O-])c2)CC1.Cl.
What is the InChIKey of (2R)-2-amino-1-[4-(3-nitrophenyl)sulfonylpiperazin-1-yl]propan-1-one;hydrochloride?
The InChIKey is ZQYXUEOJEZSDTK-HNCPQSOCSA-N. The full InChI is InChI=1S/C13H18N4O5S.ClH/c1-10(14)13(18)15-5-7-16(8-6-15)23(21,22)12-4-2-3-11(9-12)17(19)20;/h2-4,9-10H,5-8,14H2,1H3;1H/t10-;/m1./s1.
What are the key properties of (2R)-2-amino-1-[4-(3-nitrophenyl)sulfonylpiperazin-1-yl]propan-1-one;hydrochloride?
(2R)-2-amino-1-[4-(3-nitrophenyl)sulfonylpiperazin-1-yl]propan-1-one;hydrochloride has a molecular weight of 378.84 g/mol, XLogP of 0.20, 4 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (2R)-2-amino-1-[4-(3-nitrophenyl)sulfonylpiperazin-1-yl]propan-1-one;hydrochloride is sourced from PubChem (CID 119265525), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).