(1-aminocyclopropyl)-[4-(4-methylsulfonyl-2-nitrophenyl)piperazin-1-yl]methanone

C15H20N4O5S — CID 119692076

IUPAC(1-aminocyclopropyl)-[4-(4-methylsulfonyl-2-nitrophenyl)piperazin-1-yl]methanone
SMILESCS(=O)(=O)c1ccc(N2CCN(C(=O)C3(N)CC3)CC2)c([N+](=O)[O-])c1
InChIInChI=1S/C15H20N4O5S/c1-25(23,24)11-2-3-12(13(10-11)19(21)22)17-6-8-18(9-7-17)14(20)15(16)4-5-15/h2-3,10H,4-9,16H2,1H3
InChIKeyYARNVYAWLCJDLL-UHFFFAOYSA-N
MW368.42 g/mol
LogP0.14
Rot. Bonds4

About (1-aminocyclopropyl)-[4-(4-methylsulfonyl-2-nitrophenyl)piperazin-1-yl]methanone

(1-aminocyclopropyl)-[4-(4-methylsulfonyl-2-nitrophenyl)piperazin-1-yl]methanone (PubChem CID 119692076) has the molecular formula C15H20N4O5S and a molecular weight of 368.42 g/mol. Its IUPAC name is (1-aminocyclopropyl)-[4-(4-methylsulfonyl-2-nitrophenyl)piperazin-1-yl]methanone.

Molecular Properties

Compound Name(1-aminocyclopropyl)-[4-(4-methylsulfonyl-2-nitrophenyl)piperazin-1-yl]methanone
PubChem CID119692076
Molecular FormulaC15H20N4O5S
Molecular Weight368.42 g/mol
Exact Mass368.12
IUPAC Name(1-aminocyclopropyl)-[4-(4-methylsulfonyl-2-nitrophenyl)piperazin-1-yl]methanone
SMILESCS(=O)(=O)c1ccc(N2CCN(C(=O)C3(N)CC3)CC2)c([N+](=O)[O-])c1
InChIInChI=1S/C15H20N4O5S/c1-25(23,24)11-2-3-12(13(10-11)19(21)22)17-6-8-18(9-7-17)14(20)15(16)4-5-15/h2-3,10H,4-9,16H2,1H3
InChIKeyYARNVYAWLCJDLL-UHFFFAOYSA-N
XLogP0.14
TPSA126.85 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds4
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500368.42
LogP ≤ 50.14
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

1-methyl-4-(4-methylsulfonyl-2-nitrophenyl)piperazine
CID 2894867
(3,5-difluorophenyl)-[4-(4-methylsulfonyl-2-nitrophenyl)piperazin-1-yl]methanone
CID 46478607
3-cyclopentyl-1-[4-(4-methylsulfonyl-2-nitrophenyl)piperazin-1-yl]propan-1-one
CID 9277284
(3-aminocyclopentyl)-[4-(4-methylsulfonyl-2-nitrophenyl)piperazin-1-yl]methanone;hydrochloride
CID 119692081
1-[4-(4-methylsulfonyl-2-nitrophenyl)piperazin-1-yl]-2-(4-phenylphenyl)ethanone
CID 46478705
2-(3,4-dichlorophenyl)-1-[4-(4-methylsulfonyl-2-nitrophenyl)piperazin-1-yl]ethanone
CID 46469171
(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
(5-methylfuran-2-yl)-[4-(4-methylsulfonyl-2-nitrophenyl)piperazin-1-yl]methanone
CID 9277323
1-(4-methylsulfonyl-2-nitrophenyl)piperidin-4-one
CID 43386168
1-(4-methylsulfonyl-2-nitrophenyl)piperazine
CID 4599085
[4-(4-methylsulfonyl-2-nitrophenyl)piperazin-1-yl]-pyrrolidin-2-ylmethanone
CID 119272566

Frequently Asked Questions

What is the IUPAC name of (1-aminocyclopropyl)-[4-(4-methylsulfonyl-2-nitrophenyl)piperazin-1-yl]methanone?
The IUPAC name of (1-aminocyclopropyl)-[4-(4-methylsulfonyl-2-nitrophenyl)piperazin-1-yl]methanone (CID 119692076) is (1-aminocyclopropyl)-[4-(4-methylsulfonyl-2-nitrophenyl)piperazin-1-yl]methanone.
What is the SMILES notation for (1-aminocyclopropyl)-[4-(4-methylsulfonyl-2-nitrophenyl)piperazin-1-yl]methanone?
The canonical SMILES for (1-aminocyclopropyl)-[4-(4-methylsulfonyl-2-nitrophenyl)piperazin-1-yl]methanone is CS(=O)(=O)c1ccc(N2CCN(C(=O)C3(N)CC3)CC2)c([N+](=O)[O-])c1.
What is the InChIKey of (1-aminocyclopropyl)-[4-(4-methylsulfonyl-2-nitrophenyl)piperazin-1-yl]methanone?
The InChIKey is YARNVYAWLCJDLL-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H20N4O5S/c1-25(23,24)11-2-3-12(13(10-11)19(21)22)17-6-8-18(9-7-17)14(20)15(16)4-5-15/h2-3,10H,4-9,16H2,1H3.
What are the key properties of (1-aminocyclopropyl)-[4-(4-methylsulfonyl-2-nitrophenyl)piperazin-1-yl]methanone?
(1-aminocyclopropyl)-[4-(4-methylsulfonyl-2-nitrophenyl)piperazin-1-yl]methanone has a molecular weight of 368.42 g/mol, XLogP of 0.14, 4 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for (1-aminocyclopropyl)-[4-(4-methylsulfonyl-2-nitrophenyl)piperazin-1-yl]methanone is sourced from PubChem (CID 119692076), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).