[4-(2,3-dimethyl-5-nitrophenyl)sulfonylpiperazin-1-yl]-pyrrolidin-1-ylmethanone

C17H24N4O5S — CID 16962558

IUPAC[4-(2,3-dimethyl-5-nitrophenyl)sulfonylpiperazin-1-yl]-pyrrolidin-1-ylmethanone
SMILESCc1cc([N+](=O)[O-])cc(S(=O)(=O)N2CCN(C(=O)N3CCCC3)CC2)c1C
InChIInChI=1S/C17H24N4O5S/c1-13-11-15(21(23)24)12-16(14(13)2)27(25,26)20-9-7-19(8-10-20)17(22)18-5-3-4-6-18/h11-12H,3-10H2,1-2H3
InChIKeyBZAPXVUJFUQJJI-UHFFFAOYSA-N
MW396.47 g/mol
LogP1.73
Rot. Bonds3

About [4-(2,3-dimethyl-5-nitrophenyl)sulfonylpiperazin-1-yl]-pyrrolidin-1-ylmethanone

[4-(2,3-dimethyl-5-nitrophenyl)sulfonylpiperazin-1-yl]-pyrrolidin-1-ylmethanone (PubChem CID 16962558) has the molecular formula C17H24N4O5S and a molecular weight of 396.47 g/mol. Its IUPAC name is [4-(2,3-dimethyl-5-nitrophenyl)sulfonylpiperazin-1-yl]-pyrrolidin-1-ylmethanone.

Molecular Properties

Compound Name[4-(2,3-dimethyl-5-nitrophenyl)sulfonylpiperazin-1-yl]-pyrrolidin-1-ylmethanone
PubChem CID16962558
Molecular FormulaC17H24N4O5S
Molecular Weight396.47 g/mol
Exact Mass396.15
IUPAC Name[4-(2,3-dimethyl-5-nitrophenyl)sulfonylpiperazin-1-yl]-pyrrolidin-1-ylmethanone
SMILESCc1cc([N+](=O)[O-])cc(S(=O)(=O)N2CCN(C(=O)N3CCCC3)CC2)c1C
InChIInChI=1S/C17H24N4O5S/c1-13-11-15(21(23)24)12-16(14(13)2)27(25,26)20-9-7-19(8-10-20)17(22)18-5-3-4-6-18/h11-12H,3-10H2,1-2H3
InChIKeyBZAPXVUJFUQJJI-UHFFFAOYSA-N
XLogP1.73
TPSA104.07 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500396.47
LogP ≤ 51.73
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

N-cyclohexyl-4-(2,3-dimethyl-5-nitrophenyl)sulfonylpiperazine-1-carboxamide
CID 35398892
methyl 1-(2,3-dimethyl-5-nitrophenyl)sulfonylpiperidine-4-carboxylate
CID 26527975
[4-(2-methyl-5-nitrophenyl)sulfonylpiperazin-1-yl]-piperidin-4-ylmethanone
CID 119265544
[(1R,2R)-2-methylcyclopropyl]-[4-(2-methyl-5-nitrophenyl)sulfonylpiperazin-1-yl]methanone
CID 9496351
3-methyl-1-[4-(2-methyl-5-nitrophenyl)sulfonylpiperazin-1-yl]but-2-en-1-one
CID 9496361
(4-fluorophenyl)-[4-(2-methyl-4-nitrophenyl)sulfonyl-1,4-diazepan-1-yl]methanone
CID 78870369
[1-(2-methyl-5-nitrophenyl)sulfonylpiperidin-4-yl]-(4-methylsulfonylpiperazin-1-yl)methanone
CID 24517813
(3R)-1-(2,3-dimethyl-5-nitrophenyl)sulfonyl-3-methylpiperazine
CID 104975169
1-(2,3-dimethyl-5-nitrophenyl)sulfonyl-3,5-dimethylpiperazine;hydrochloride
CID 119980585
2-ethoxy-1-[4-(2-methyl-5-nitrophenyl)sulfonylpiperazin-1-yl]ethanone
CID 9496358
2-methyl-1-[4-(2-methyl-5-nitrophenyl)sulfonylpiperazin-1-yl]-2-phenylpropan-1-one
CID 38118061
[1-(2-methyl-5-nitrophenyl)sulfonylpiperidin-4-yl]-piperazin-1-ylmethanone
CID 119401571

Frequently Asked Questions

What is the IUPAC name of [4-(2,3-dimethyl-5-nitrophenyl)sulfonylpiperazin-1-yl]-pyrrolidin-1-ylmethanone?
The IUPAC name of [4-(2,3-dimethyl-5-nitrophenyl)sulfonylpiperazin-1-yl]-pyrrolidin-1-ylmethanone (CID 16962558) is [4-(2,3-dimethyl-5-nitrophenyl)sulfonylpiperazin-1-yl]-pyrrolidin-1-ylmethanone.
What is the SMILES notation for [4-(2,3-dimethyl-5-nitrophenyl)sulfonylpiperazin-1-yl]-pyrrolidin-1-ylmethanone?
The canonical SMILES for [4-(2,3-dimethyl-5-nitrophenyl)sulfonylpiperazin-1-yl]-pyrrolidin-1-ylmethanone is Cc1cc([N+](=O)[O-])cc(S(=O)(=O)N2CCN(C(=O)N3CCCC3)CC2)c1C.
What is the InChIKey of [4-(2,3-dimethyl-5-nitrophenyl)sulfonylpiperazin-1-yl]-pyrrolidin-1-ylmethanone?
The InChIKey is BZAPXVUJFUQJJI-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H24N4O5S/c1-13-11-15(21(23)24)12-16(14(13)2)27(25,26)20-9-7-19(8-10-20)17(22)18-5-3-4-6-18/h11-12H,3-10H2,1-2H3.
What are the key properties of [4-(2,3-dimethyl-5-nitrophenyl)sulfonylpiperazin-1-yl]-pyrrolidin-1-ylmethanone?
[4-(2,3-dimethyl-5-nitrophenyl)sulfonylpiperazin-1-yl]-pyrrolidin-1-ylmethanone has a molecular weight of 396.47 g/mol, XLogP of 1.73, 3 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [4-(2,3-dimethyl-5-nitrophenyl)sulfonylpiperazin-1-yl]-pyrrolidin-1-ylmethanone is sourced from PubChem (CID 16962558), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).