[4-(2,3-dichlorophenyl)sulfonylpiperazin-1-yl]-[(1S,2S)-2-nitrocyclopropyl]methanone

C14H15Cl2N3O5S — CID 51951007

IUPAC[4-(2,3-dichlorophenyl)sulfonylpiperazin-1-yl]-[(1S,2S)-2-nitrocyclopropyl]methanone
SMILESO=C([C@H]1C[C@@H]1[N+](=O)[O-])N1CCN(S(=O)(=O)c2cccc(Cl)c2Cl)CC1
InChIInChI=1S/C14H15Cl2N3O5S/c15-10-2-1-3-12(13(10)16)25(23,24)18-6-4-17(5-7-18)14(20)9-8-11(9)19(21)22/h1-3,9,11H,4-8H2/t9-,11-/m0/s1
InChIKeyPDGWKCMBXPSCKO-ONGXEEELSA-N
MW408.26 g/mol
LogP1.49
Rot. Bonds4

About [4-(2,3-dichlorophenyl)sulfonylpiperazin-1-yl]-[(1S,2S)-2-nitrocyclopropyl]methanone

[4-(2,3-dichlorophenyl)sulfonylpiperazin-1-yl]-[(1S,2S)-2-nitrocyclopropyl]methanone (PubChem CID 51951007) has the molecular formula C14H15Cl2N3O5S and a molecular weight of 408.26 g/mol. Its IUPAC name is [4-(2,3-dichlorophenyl)sulfonylpiperazin-1-yl]-[(1S,2S)-2-nitrocyclopropyl]methanone.

Molecular Properties

Compound Name[4-(2,3-dichlorophenyl)sulfonylpiperazin-1-yl]-[(1S,2S)-2-nitrocyclopropyl]methanone
PubChem CID51951007
Molecular FormulaC14H15Cl2N3O5S
Molecular Weight408.26 g/mol
Exact Mass407.01
IUPAC Name[4-(2,3-dichlorophenyl)sulfonylpiperazin-1-yl]-[(1S,2S)-2-nitrocyclopropyl]methanone
SMILESO=C([C@H]1C[C@@H]1[N+](=O)[O-])N1CCN(S(=O)(=O)c2cccc(Cl)c2Cl)CC1
InChIInChI=1S/C14H15Cl2N3O5S/c15-10-2-1-3-12(13(10)16)25(23,24)18-6-4-17(5-7-18)14(20)9-8-11(9)19(21)22/h1-3,9,11H,4-8H2/t9-,11-/m0/s1
InChIKeyPDGWKCMBXPSCKO-ONGXEEELSA-N
XLogP1.49
TPSA100.83 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500408.26
LogP ≤ 51.49
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

[(1R,2S)-2-nitrocyclopropyl]-[4-[3-(trifluoromethyl)phenyl]sulfonylpiperazin-1-yl]methanone
CID 51950856
[4-(2-chlorophenyl)sulfonylpiperazin-1-yl]-(2-methylcyclopropyl)methanone
CID 51151012
1-[4-(2,3-dichlorophenyl)sulfonylpiperazin-1-yl]-2-methylsulfonylpropan-1-one
CID 55702670
[(1S,2S)-2-methylcyclopropyl]-[4-(2-nitrophenyl)sulfonylpiperazin-1-yl]methanone
CID 9496530
[4-(2,3-dichlorophenyl)sulfonylpiperazin-1-yl]-(1-prop-2-ynylpiperidin-4-yl)methanone
CID 55986294
cyclopropyl-[4-(2-nitrophenyl)sulfonylpiperazin-1-yl]methanone
CID 26947408
ethyl 4-(2,3-dichlorophenyl)sulfonylpiperazine-1-carboxylate
CID 26947781
1-[4-(2,3-dichlorophenyl)sulfonylpiperazin-1-yl]-2-(dimethylamino)ethanone
CID 39975356
[4-(2,3-dichlorophenyl)sulfonylpiperazin-1-yl]-(1-methylpyrazol-4-yl)methanone
CID 9374240
[4-(2,3-dichlorophenyl)sulfonylpiperazin-1-yl]-pyrazin-2-ylmethanone
CID 27563231
3-amino-1-[4-(2,3-dichlorophenyl)sulfonylpiperazin-1-yl]butan-1-one
CID 119678970
[4-(2-chlorophenyl)sulfonyl-1,4-diazepan-1-yl]-cyclobutylmethanone
CID 110799419

Frequently Asked Questions

What is the IUPAC name of [4-(2,3-dichlorophenyl)sulfonylpiperazin-1-yl]-[(1S,2S)-2-nitrocyclopropyl]methanone?
The IUPAC name of [4-(2,3-dichlorophenyl)sulfonylpiperazin-1-yl]-[(1S,2S)-2-nitrocyclopropyl]methanone (CID 51951007) is [4-(2,3-dichlorophenyl)sulfonylpiperazin-1-yl]-[(1S,2S)-2-nitrocyclopropyl]methanone.
What is the SMILES notation for [4-(2,3-dichlorophenyl)sulfonylpiperazin-1-yl]-[(1S,2S)-2-nitrocyclopropyl]methanone?
The canonical SMILES for [4-(2,3-dichlorophenyl)sulfonylpiperazin-1-yl]-[(1S,2S)-2-nitrocyclopropyl]methanone is O=C([C@H]1C[C@@H]1[N+](=O)[O-])N1CCN(S(=O)(=O)c2cccc(Cl)c2Cl)CC1.
What is the InChIKey of [4-(2,3-dichlorophenyl)sulfonylpiperazin-1-yl]-[(1S,2S)-2-nitrocyclopropyl]methanone?
The InChIKey is PDGWKCMBXPSCKO-ONGXEEELSA-N. The full InChI is InChI=1S/C14H15Cl2N3O5S/c15-10-2-1-3-12(13(10)16)25(23,24)18-6-4-17(5-7-18)14(20)9-8-11(9)19(21)22/h1-3,9,11H,4-8H2/t9-,11-/m0/s1.
What are the key properties of [4-(2,3-dichlorophenyl)sulfonylpiperazin-1-yl]-[(1S,2S)-2-nitrocyclopropyl]methanone?
[4-(2,3-dichlorophenyl)sulfonylpiperazin-1-yl]-[(1S,2S)-2-nitrocyclopropyl]methanone has a molecular weight of 408.26 g/mol, XLogP of 1.49, 4 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [4-(2,3-dichlorophenyl)sulfonylpiperazin-1-yl]-[(1S,2S)-2-nitrocyclopropyl]methanone is sourced from PubChem (CID 51951007), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).