[(1S,2S)-2-methylcyclopropyl]-[4-(2-nitrophenyl)sulfonylpiperazin-1-yl]methanone

C15H19N3O5S — CID 9496530

IUPAC[(1S,2S)-2-methylcyclopropyl]-[4-(2-nitrophenyl)sulfonylpiperazin-1-yl]methanone
SMILESC[C@H]1C[C@@H]1C(=O)N1CCN(S(=O)(=O)c2ccccc2[N+](=O)[O-])CC1
InChIInChI=1S/C15H19N3O5S/c1-11-10-12(11)15(19)16-6-8-17(9-7-16)24(22,23)14-5-3-2-4-13(14)18(20)21/h2-5,11-12H,6-10H2,1H3/t11-,12-/m0/s1
InChIKeyOTZXWCALJJOISW-RYUDHWBXSA-N
MW353.40 g/mol
LogP1.08
Rot. Bonds4

About [(1S,2S)-2-methylcyclopropyl]-[4-(2-nitrophenyl)sulfonylpiperazin-1-yl]methanone

[(1S,2S)-2-methylcyclopropyl]-[4-(2-nitrophenyl)sulfonylpiperazin-1-yl]methanone (PubChem CID 9496530) has the molecular formula C15H19N3O5S and a molecular weight of 353.40 g/mol. Its IUPAC name is [(1S,2S)-2-methylcyclopropyl]-[4-(2-nitrophenyl)sulfonylpiperazin-1-yl]methanone.

Molecular Properties

Compound Name[(1S,2S)-2-methylcyclopropyl]-[4-(2-nitrophenyl)sulfonylpiperazin-1-yl]methanone
PubChem CID9496530
Molecular FormulaC15H19N3O5S
Molecular Weight353.40 g/mol
Exact Mass353.10
IUPAC Name[(1S,2S)-2-methylcyclopropyl]-[4-(2-nitrophenyl)sulfonylpiperazin-1-yl]methanone
SMILESC[C@H]1C[C@@H]1C(=O)N1CCN(S(=O)(=O)c2ccccc2[N+](=O)[O-])CC1
InChIInChI=1S/C15H19N3O5S/c1-11-10-12(11)15(19)16-6-8-17(9-7-16)24(22,23)14-5-3-2-4-13(14)18(20)21/h2-5,11-12H,6-10H2,1H3/t11-,12-/m0/s1
InChIKeyOTZXWCALJJOISW-RYUDHWBXSA-N
XLogP1.08
TPSA100.83 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500353.40
LogP ≤ 51.08
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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

cyclopropyl-[4-(2-nitrophenyl)sulfonylpiperazin-1-yl]methanone
CID 26947408
[4-(2-chlorophenyl)sulfonylpiperazin-1-yl]-(2-methylcyclopropyl)methanone
CID 51151012
[(1S,2R)-2-methylcyclopropyl]-[4-(4-nitrophenyl)sulfonylpiperazin-1-yl]methanone
CID 9496274
[4-(2-nitrophenyl)sulfonylpiperazin-1-yl]-pyrrolidin-2-ylmethanone
CID 119265592
[(1R,2R)-2-methylcyclopropyl]-[4-(2-methyl-5-nitrophenyl)sulfonylpiperazin-1-yl]methanone
CID 9496351
[(1S,2R)-2-methylcyclopropyl]-[4-[2-(trifluoromethyl)phenyl]sulfonylpiperazin-1-yl]methanone
CID 8925234
2-methyl-1-[4-(2-nitrophenyl)sulfonylpiperazin-1-yl]-2-phenylpropan-1-one
CID 43007480
2-(methylamino)-1-[4-(2-nitrophenyl)sulfonylpiperazin-1-yl]ethanone
CID 119678729
2-methylsulfanyl-1-[4-(2-nitrophenyl)sulfonylpiperazin-1-yl]propan-1-one
CID 55684629
(E)-1-[4-(2-nitrophenyl)sulfonylpiperazin-1-yl]-3-(2,4,5-trimethylphenyl)prop-2-en-1-one
CID 38909695
3-methyl-1-[4-(2-nitrophenyl)sulfonylpiperazin-1-yl]-3-phenylbutan-1-one
CID 60594247
(5-methylfuran-2-yl)-[4-(2-nitrophenyl)sulfonylpiperazin-1-yl]methanone
CID 2551564

Frequently Asked Questions

What is the IUPAC name of [(1S,2S)-2-methylcyclopropyl]-[4-(2-nitrophenyl)sulfonylpiperazin-1-yl]methanone?
The IUPAC name of [(1S,2S)-2-methylcyclopropyl]-[4-(2-nitrophenyl)sulfonylpiperazin-1-yl]methanone (CID 9496530) is [(1S,2S)-2-methylcyclopropyl]-[4-(2-nitrophenyl)sulfonylpiperazin-1-yl]methanone.
What is the SMILES notation for [(1S,2S)-2-methylcyclopropyl]-[4-(2-nitrophenyl)sulfonylpiperazin-1-yl]methanone?
The canonical SMILES for [(1S,2S)-2-methylcyclopropyl]-[4-(2-nitrophenyl)sulfonylpiperazin-1-yl]methanone is C[C@H]1C[C@@H]1C(=O)N1CCN(S(=O)(=O)c2ccccc2[N+](=O)[O-])CC1.
What is the InChIKey of [(1S,2S)-2-methylcyclopropyl]-[4-(2-nitrophenyl)sulfonylpiperazin-1-yl]methanone?
The InChIKey is OTZXWCALJJOISW-RYUDHWBXSA-N. The full InChI is InChI=1S/C15H19N3O5S/c1-11-10-12(11)15(19)16-6-8-17(9-7-16)24(22,23)14-5-3-2-4-13(14)18(20)21/h2-5,11-12H,6-10H2,1H3/t11-,12-/m0/s1.
What are the key properties of [(1S,2S)-2-methylcyclopropyl]-[4-(2-nitrophenyl)sulfonylpiperazin-1-yl]methanone?
[(1S,2S)-2-methylcyclopropyl]-[4-(2-nitrophenyl)sulfonylpiperazin-1-yl]methanone has a molecular weight of 353.40 g/mol, XLogP of 1.08, 4 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [(1S,2S)-2-methylcyclopropyl]-[4-(2-nitrophenyl)sulfonylpiperazin-1-yl]methanone is sourced from PubChem (CID 9496530), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).