(3-aminocyclopentyl)-[4-(4-methylsulfonyl-2-nitrophenyl)piperazin-1-yl]methanone;hydrochloride

C17H25ClN4O5S — CID 119692081

IUPAC(3-aminocyclopentyl)-[4-(4-methylsulfonyl-2-nitrophenyl)piperazin-1-yl]methanone;hydrochloride
SMILESCS(=O)(=O)c1ccc(N2CCN(C(=O)C3CCC(N)C3)CC2)c([N+](=O)[O-])c1.Cl
InChIInChI=1S/C17H24N4O5S.ClH/c1-27(25,26)14-4-5-15(16(11-14)21(23)24)19-6-8-20(9-7-19)17(22)12-2-3-13(18)10-12;/h4-5,11-13H,2-3,6-10,18H2,1H3;1H
InChIKeyZIWBDJWSNQQVBZ-UHFFFAOYSA-N
MW432.93 g/mol
LogP1.20
Rot. Bonds4

About (3-aminocyclopentyl)-[4-(4-methylsulfonyl-2-nitrophenyl)piperazin-1-yl]methanone;hydrochloride

(3-aminocyclopentyl)-[4-(4-methylsulfonyl-2-nitrophenyl)piperazin-1-yl]methanone;hydrochloride (PubChem CID 119692081) has the molecular formula C17H25ClN4O5S and a molecular weight of 432.93 g/mol. Its IUPAC name is (3-aminocyclopentyl)-[4-(4-methylsulfonyl-2-nitrophenyl)piperazin-1-yl]methanone;hydrochloride.

Molecular Properties

Compound Name(3-aminocyclopentyl)-[4-(4-methylsulfonyl-2-nitrophenyl)piperazin-1-yl]methanone;hydrochloride
PubChem CID119692081
Molecular FormulaC17H25ClN4O5S
Molecular Weight432.93 g/mol
Exact Mass432.12
IUPAC Name(3-aminocyclopentyl)-[4-(4-methylsulfonyl-2-nitrophenyl)piperazin-1-yl]methanone;hydrochloride
SMILESCS(=O)(=O)c1ccc(N2CCN(C(=O)C3CCC(N)C3)CC2)c([N+](=O)[O-])c1.Cl
InChIInChI=1S/C17H24N4O5S.ClH/c1-27(25,26)14-4-5-15(16(11-14)21(23)24)19-6-8-20(9-7-19)17(22)12-2-3-13(18)10-12;/h4-5,11-13H,2-3,6-10,18H2,1H3;1H
InChIKeyZIWBDJWSNQQVBZ-UHFFFAOYSA-N
XLogP1.20
TPSA126.85 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds4
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500432.93
LogP ≤ 51.20
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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

3-cyclopentyl-1-[4-(4-methylsulfonyl-2-nitrophenyl)piperazin-1-yl]propan-1-one
CID 9277284
[4-(4-methylsulfonyl-2-nitrophenyl)piperazin-1-yl]-pyrrolidin-2-ylmethanone
CID 119272566
(1-aminocyclopropyl)-[4-(4-methylsulfonyl-2-nitrophenyl)piperazin-1-yl]methanone
CID 119692076
[1-(4-methylsulfonyl-2-nitrophenyl)piperidin-4-yl]methanol
CID 60504621
1-methyl-4-(4-methylsulfonyl-2-nitrophenyl)piperazine
CID 2894867
(3,5-difluorophenyl)-[4-(4-methylsulfonyl-2-nitrophenyl)piperazin-1-yl]methanone
CID 46478607
[4-(4-bromo-2-nitrophenyl)piperazin-1-yl]-cyclopropylmethanone
CID 156648822
(5-methylfuran-2-yl)-[4-(4-methylsulfonyl-2-nitrophenyl)piperazin-1-yl]methanone
CID 9277323
(2,3-dimethylphenyl)-[4-(4-methylsulfonyl-2-nitrophenyl)piperazin-1-yl]methanone
CID 9277278
(2,5-dimethylphenyl)-[4-(4-methylsulfonyl-2-nitrophenyl)piperazin-1-yl]methanone
CID 9277296
1-(4-methylsulfonyl-2-nitrophenyl)piperidin-4-one
CID 43386168
1-(4-methylsulfonyl-2-nitrophenyl)piperazine
CID 4599085

Frequently Asked Questions

What is the IUPAC name of (3-aminocyclopentyl)-[4-(4-methylsulfonyl-2-nitrophenyl)piperazin-1-yl]methanone;hydrochloride?
The IUPAC name of (3-aminocyclopentyl)-[4-(4-methylsulfonyl-2-nitrophenyl)piperazin-1-yl]methanone;hydrochloride (CID 119692081) is (3-aminocyclopentyl)-[4-(4-methylsulfonyl-2-nitrophenyl)piperazin-1-yl]methanone;hydrochloride.
What is the SMILES notation for (3-aminocyclopentyl)-[4-(4-methylsulfonyl-2-nitrophenyl)piperazin-1-yl]methanone;hydrochloride?
The canonical SMILES for (3-aminocyclopentyl)-[4-(4-methylsulfonyl-2-nitrophenyl)piperazin-1-yl]methanone;hydrochloride is CS(=O)(=O)c1ccc(N2CCN(C(=O)C3CCC(N)C3)CC2)c([N+](=O)[O-])c1.Cl.
What is the InChIKey of (3-aminocyclopentyl)-[4-(4-methylsulfonyl-2-nitrophenyl)piperazin-1-yl]methanone;hydrochloride?
The InChIKey is ZIWBDJWSNQQVBZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H24N4O5S.ClH/c1-27(25,26)14-4-5-15(16(11-14)21(23)24)19-6-8-20(9-7-19)17(22)12-2-3-13(18)10-12;/h4-5,11-13H,2-3,6-10,18H2,1H3;1H.
What are the key properties of (3-aminocyclopentyl)-[4-(4-methylsulfonyl-2-nitrophenyl)piperazin-1-yl]methanone;hydrochloride?
(3-aminocyclopentyl)-[4-(4-methylsulfonyl-2-nitrophenyl)piperazin-1-yl]methanone;hydrochloride has a molecular weight of 432.93 g/mol, XLogP of 1.20, 4 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for (3-aminocyclopentyl)-[4-(4-methylsulfonyl-2-nitrophenyl)piperazin-1-yl]methanone;hydrochloride is sourced from PubChem (CID 119692081), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).