[4-(4-methylsulfonyl-2-nitrophenyl)piperazin-1-yl]-pyrrolidin-2-ylmethanone

C16H22N4O5S — CID 119272566

IUPAC[4-(4-methylsulfonyl-2-nitrophenyl)piperazin-1-yl]-pyrrolidin-2-ylmethanone
SMILESCS(=O)(=O)c1ccc(N2CCN(C(=O)C3CCCN3)CC2)c([N+](=O)[O-])c1
InChIInChI=1S/C16H22N4O5S/c1-26(24,25)12-4-5-14(15(11-12)20(22)23)18-7-9-19(10-8-18)16(21)13-3-2-6-17-13/h4-5,11,13,17H,2-3,6-10H2,1H3
InChIKeyFSCPWSCKYPEEKR-UHFFFAOYSA-N
MW382.44 g/mol
LogP0.40
Rot. Bonds4

About [4-(4-methylsulfonyl-2-nitrophenyl)piperazin-1-yl]-pyrrolidin-2-ylmethanone

[4-(4-methylsulfonyl-2-nitrophenyl)piperazin-1-yl]-pyrrolidin-2-ylmethanone (PubChem CID 119272566) has the molecular formula C16H22N4O5S and a molecular weight of 382.44 g/mol. Its IUPAC name is [4-(4-methylsulfonyl-2-nitrophenyl)piperazin-1-yl]-pyrrolidin-2-ylmethanone.

Molecular Properties

Compound Name[4-(4-methylsulfonyl-2-nitrophenyl)piperazin-1-yl]-pyrrolidin-2-ylmethanone
PubChem CID119272566
Molecular FormulaC16H22N4O5S
Molecular Weight382.44 g/mol
Exact Mass382.13
IUPAC Name[4-(4-methylsulfonyl-2-nitrophenyl)piperazin-1-yl]-pyrrolidin-2-ylmethanone
SMILESCS(=O)(=O)c1ccc(N2CCN(C(=O)C3CCCN3)CC2)c([N+](=O)[O-])c1
InChIInChI=1S/C16H22N4O5S/c1-26(24,25)12-4-5-14(15(11-12)20(22)23)18-7-9-19(10-8-18)16(21)13-3-2-6-17-13/h4-5,11,13,17H,2-3,6-10H2,1H3
InChIKeyFSCPWSCKYPEEKR-UHFFFAOYSA-N
XLogP0.40
TPSA112.86 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds4
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500382.44
LogP ≤ 50.40
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
1-methyl-4-(4-methylsulfonyl-2-nitrophenyl)piperazine
CID 2894867
(3-aminocyclopentyl)-[4-(4-methylsulfonyl-2-nitrophenyl)piperazin-1-yl]methanone;hydrochloride
CID 119692081
1-(4-methylsulfonyl-2-nitrophenyl)piperazine
CID 4599085
(1-aminocyclopropyl)-[4-(4-methylsulfonyl-2-nitrophenyl)piperazin-1-yl]methanone
CID 119692076
(2,5-dimethylphenyl)-[4-(4-methylsulfonyl-2-nitrophenyl)piperazin-1-yl]methanone
CID 9277296
(2,3-dimethylphenyl)-[4-(4-methylsulfonyl-2-nitrophenyl)piperazin-1-yl]methanone
CID 9277278
(3,5-difluorophenyl)-[4-(4-methylsulfonyl-2-nitrophenyl)piperazin-1-yl]methanone
CID 46478607
[1-(4-methylsulfonyl-2-nitrophenyl)piperidin-4-yl]methanol
CID 60504621
[4-(2-nitrophenyl)sulfonylpiperazin-1-yl]-pyrrolidin-2-ylmethanone
CID 119265592
(2S)-1-(4-methylsulfonyl-2-nitrophenyl)pyrrolidine-2-carboxylic acid
CID 26598161
1H-indazol-3-yl-[4-(4-methylsulfonyl-2-nitrophenyl)piperazin-1-yl]methanone
CID 46478887

Frequently Asked Questions

What is the IUPAC name of [4-(4-methylsulfonyl-2-nitrophenyl)piperazin-1-yl]-pyrrolidin-2-ylmethanone?
The IUPAC name of [4-(4-methylsulfonyl-2-nitrophenyl)piperazin-1-yl]-pyrrolidin-2-ylmethanone (CID 119272566) is [4-(4-methylsulfonyl-2-nitrophenyl)piperazin-1-yl]-pyrrolidin-2-ylmethanone.
What is the SMILES notation for [4-(4-methylsulfonyl-2-nitrophenyl)piperazin-1-yl]-pyrrolidin-2-ylmethanone?
The canonical SMILES for [4-(4-methylsulfonyl-2-nitrophenyl)piperazin-1-yl]-pyrrolidin-2-ylmethanone is CS(=O)(=O)c1ccc(N2CCN(C(=O)C3CCCN3)CC2)c([N+](=O)[O-])c1.
What is the InChIKey of [4-(4-methylsulfonyl-2-nitrophenyl)piperazin-1-yl]-pyrrolidin-2-ylmethanone?
The InChIKey is FSCPWSCKYPEEKR-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H22N4O5S/c1-26(24,25)12-4-5-14(15(11-12)20(22)23)18-7-9-19(10-8-18)16(21)13-3-2-6-17-13/h4-5,11,13,17H,2-3,6-10H2,1H3.
What are the key properties of [4-(4-methylsulfonyl-2-nitrophenyl)piperazin-1-yl]-pyrrolidin-2-ylmethanone?
[4-(4-methylsulfonyl-2-nitrophenyl)piperazin-1-yl]-pyrrolidin-2-ylmethanone has a molecular weight of 382.44 g/mol, XLogP of 0.40, 4 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for [4-(4-methylsulfonyl-2-nitrophenyl)piperazin-1-yl]-pyrrolidin-2-ylmethanone is sourced from PubChem (CID 119272566), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).