[4-(2-nitro-4-piperidin-1-ylsulfonylphenyl)piperazin-1-yl]-(oxolan-2-yl)methanone

C20H28N4O6S — CID 55346931

IUPAC[4-(2-nitro-4-piperidin-1-ylsulfonylphenyl)piperazin-1-yl]-(oxolan-2-yl)methanone
SMILESO=C(C1CCCO1)N1CCN(c2ccc(S(=O)(=O)N3CCCCC3)cc2[N+](=O)[O-])CC1
InChIInChI=1S/C20H28N4O6S/c25-20(19-5-4-14-30-19)22-12-10-21(11-13-22)17-7-6-16(15-18(17)24(26)27)31(28,29)23-8-2-1-3-9-23/h6-7,15,19H,1-5,8-14H2
InChIKeyVJOKRRCRBBTBQW-UHFFFAOYSA-N
MW452.53 g/mol
LogP1.60
Rot. Bonds5

About [4-(2-nitro-4-piperidin-1-ylsulfonylphenyl)piperazin-1-yl]-(oxolan-2-yl)methanone

[4-(2-nitro-4-piperidin-1-ylsulfonylphenyl)piperazin-1-yl]-(oxolan-2-yl)methanone (PubChem CID 55346931) has the molecular formula C20H28N4O6S and a molecular weight of 452.53 g/mol. Its IUPAC name is [4-(2-nitro-4-piperidin-1-ylsulfonylphenyl)piperazin-1-yl]-(oxolan-2-yl)methanone.

Molecular Properties

Compound Name[4-(2-nitro-4-piperidin-1-ylsulfonylphenyl)piperazin-1-yl]-(oxolan-2-yl)methanone
PubChem CID55346931
Molecular FormulaC20H28N4O6S
Molecular Weight452.53 g/mol
Exact Mass452.17
IUPAC Name[4-(2-nitro-4-piperidin-1-ylsulfonylphenyl)piperazin-1-yl]-(oxolan-2-yl)methanone
SMILESO=C(C1CCCO1)N1CCN(c2ccc(S(=O)(=O)N3CCCCC3)cc2[N+](=O)[O-])CC1
InChIInChI=1S/C20H28N4O6S/c25-20(19-5-4-14-30-19)22-12-10-21(11-13-22)17-7-6-16(15-18(17)24(26)27)31(28,29)23-8-2-1-3-9-23/h6-7,15,19H,1-5,8-14H2
InChIKeyVJOKRRCRBBTBQW-UHFFFAOYSA-N
XLogP1.60
TPSA113.30 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500452.53
LogP ≤ 51.60
H-Bond Donors ≤ 50
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'}

Analyze [4-(2-nitro-4-piperidin-1-ylsulfonylphenyl)piperazin-1-yl]-(oxolan-2-yl)methanone with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

[4-[4-(azepan-1-ylsulfonyl)-2-nitrophenyl]piperazin-1-yl]-pyrrolidin-1-ylmethanone
CID 16590084
ethyl 4-[4-(azepan-1-ylsulfonyl)-2-nitrophenyl]piperazine-1-carboxylate
CID 4796538
1-[4-[4-(azepan-1-ylsulfonyl)-2-nitrophenyl]piperazin-1-yl]-3-methylbutan-1-one
CID 24661902
[4-(4-morpholin-4-ylsulfonyl-2-nitrophenyl)piperazin-1-yl]-[4-(oxolan-2-ylmethoxy)phenyl]methanone
CID 4858670
5-nitro-2-[4-[(2R)-oxolane-2-carbonyl]piperazin-1-yl]benzonitrile
CID 7761304
(2-fluorophenyl)-[4-(2-nitro-4-piperidin-1-ylsulfonylphenyl)piperazin-1-yl]methanone
CID 24652838
1-[4-(azepan-1-ylsulfonyl)-2-nitrophenyl]piperidin-3-ol
CID 18074908
N-[1-(2-nitro-4-piperidin-1-ylsulfonylphenyl)piperidin-4-yl]benzamide
CID 24587906
(4-methylpiperidin-1-yl)-[1-(4-morpholin-4-ylsulfonyl-2-nitrophenyl)piperidin-4-yl]methanone
CID 16960891
[(3S)-1-(2-nitro-4-piperidin-1-ylsulfonylphenyl)piperidin-3-yl]methanol
CID 9311191
1-[4-(oxolane-2-carbonyl)piperazin-1-yl]-3-(4-pyrrolidin-1-ylsulfonylphenyl)propan-1-one
CID 55451032
1-methylsulfonyl-4-(2-nitro-4-piperidin-1-ylsulfonylphenyl)-1,4-diazepane
CID 24632022

Frequently Asked Questions

What is the IUPAC name of [4-(2-nitro-4-piperidin-1-ylsulfonylphenyl)piperazin-1-yl]-(oxolan-2-yl)methanone?
The IUPAC name of [4-(2-nitro-4-piperidin-1-ylsulfonylphenyl)piperazin-1-yl]-(oxolan-2-yl)methanone (CID 55346931) is [4-(2-nitro-4-piperidin-1-ylsulfonylphenyl)piperazin-1-yl]-(oxolan-2-yl)methanone.
What is the SMILES notation for [4-(2-nitro-4-piperidin-1-ylsulfonylphenyl)piperazin-1-yl]-(oxolan-2-yl)methanone?
The canonical SMILES for [4-(2-nitro-4-piperidin-1-ylsulfonylphenyl)piperazin-1-yl]-(oxolan-2-yl)methanone is O=C(C1CCCO1)N1CCN(c2ccc(S(=O)(=O)N3CCCCC3)cc2[N+](=O)[O-])CC1.
What is the InChIKey of [4-(2-nitro-4-piperidin-1-ylsulfonylphenyl)piperazin-1-yl]-(oxolan-2-yl)methanone?
The InChIKey is VJOKRRCRBBTBQW-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H28N4O6S/c25-20(19-5-4-14-30-19)22-12-10-21(11-13-22)17-7-6-16(15-18(17)24(26)27)31(28,29)23-8-2-1-3-9-23/h6-7,15,19H,1-5,8-14H2.
What are the key properties of [4-(2-nitro-4-piperidin-1-ylsulfonylphenyl)piperazin-1-yl]-(oxolan-2-yl)methanone?
[4-(2-nitro-4-piperidin-1-ylsulfonylphenyl)piperazin-1-yl]-(oxolan-2-yl)methanone has a molecular weight of 452.53 g/mol, XLogP of 1.60, 5 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for [4-(2-nitro-4-piperidin-1-ylsulfonylphenyl)piperazin-1-yl]-(oxolan-2-yl)methanone is sourced from PubChem (CID 55346931), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).