4-ethoxy-1-(4-nitro-2-pyrrolidin-1-ylsulfonylphenyl)piperidine

C17H25N3O5S — CID 133271352

IUPAC4-ethoxy-1-(4-nitro-2-pyrrolidin-1-ylsulfonylphenyl)piperidine
SMILESCCOC1CCN(c2ccc([N+](=O)[O-])cc2S(=O)(=O)N2CCCC2)CC1
InChIInChI=1S/C17H25N3O5S/c1-2-25-15-7-11-18(12-8-15)16-6-5-14(20(21)22)13-17(16)26(23,24)19-9-3-4-10-19/h5-6,13,15H,2-4,7-12H2,1H3
InChIKeyMPVLQVMGUZGKLP-UHFFFAOYSA-N
MW383.47 g/mol
LogP2.38
Rot. Bonds6

About 4-ethoxy-1-(4-nitro-2-pyrrolidin-1-ylsulfonylphenyl)piperidine

4-ethoxy-1-(4-nitro-2-pyrrolidin-1-ylsulfonylphenyl)piperidine (PubChem CID 133271352) has the molecular formula C17H25N3O5S and a molecular weight of 383.47 g/mol. Its IUPAC name is 4-ethoxy-1-(4-nitro-2-pyrrolidin-1-ylsulfonylphenyl)piperidine.

Molecular Properties

Compound Name4-ethoxy-1-(4-nitro-2-pyrrolidin-1-ylsulfonylphenyl)piperidine
PubChem CID133271352
Molecular FormulaC17H25N3O5S
Molecular Weight383.47 g/mol
Exact Mass383.15
IUPAC Name4-ethoxy-1-(4-nitro-2-pyrrolidin-1-ylsulfonylphenyl)piperidine
SMILESCCOC1CCN(c2ccc([N+](=O)[O-])cc2S(=O)(=O)N2CCCC2)CC1
InChIInChI=1S/C17H25N3O5S/c1-2-25-15-7-11-18(12-8-15)16-6-5-14(20(21)22)13-17(16)26(23,24)19-9-3-4-10-19/h5-6,13,15H,2-4,7-12H2,1H3
InChIKeyMPVLQVMGUZGKLP-UHFFFAOYSA-N
XLogP2.38
TPSA92.99 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500383.47
LogP ≤ 52.38
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'anil_di_alk_A(478)', 'substructure': 'N/A'}, {'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Related Compounds

1-[2-(chloromethyl)-4-nitrophenyl]-4-ethoxypiperidine
CID 61221110
(3R)-N,N-diethyl-1-(4-nitro-2-pyrrolidin-1-ylsulfonylphenyl)piperidine-3-carboxamide
CID 40782800
1-methyl-4-[2-(4-methylpiperazin-1-yl)sulfonyl-4-nitrophenyl]piperazine
CID 2920412
N-ethyl-4-nitro-2-pyrrolidin-1-ylsulfonylaniline
CID 18074536
N-methyl-2-[4-(4-nitro-2-pyrrolidin-1-ylsulfonylphenyl)piperazin-1-yl]acetamide
CID 55377897
(2,5-difluorophenyl)-[1-(4-nitro-2-pyrrolidin-1-ylsulfonylphenyl)piperidin-4-yl]methanone
CID 55827179
1-(4-fluorophenyl)-4-(4-nitro-2-pyrrolidin-1-ylsulfonylphenyl)-1,4-diazepane
CID 87015937
1-[2-[(2S,6S)-2,6-dimethylmorpholin-4-yl]sulfonyl-4-nitrophenyl]piperidine-4-carboxamide
CID 30206190
N-(4-nitro-2-pyrrolidin-1-ylsulfonylphenyl)cycloheptanamine
CID 18074906
2,3-dimethyl-4-(4-nitro-2-pyrrolidin-1-ylsulfonylphenyl)thiomorpholine
CID 133309223
(3S)-N,N-diethyl-1-(2-morpholin-4-ylsulfonyl-4-nitrophenyl)piperidine-3-carboxamide
CID 27002680
1-(5-bromo-2-pyridinyl)-4-(4-nitro-2-pyrrolidin-1-ylsulfonylphenyl)piperazine
CID 36833622

Frequently Asked Questions

What is the IUPAC name of 4-ethoxy-1-(4-nitro-2-pyrrolidin-1-ylsulfonylphenyl)piperidine?
The IUPAC name of 4-ethoxy-1-(4-nitro-2-pyrrolidin-1-ylsulfonylphenyl)piperidine (CID 133271352) is 4-ethoxy-1-(4-nitro-2-pyrrolidin-1-ylsulfonylphenyl)piperidine.
What is the SMILES notation for 4-ethoxy-1-(4-nitro-2-pyrrolidin-1-ylsulfonylphenyl)piperidine?
The canonical SMILES for 4-ethoxy-1-(4-nitro-2-pyrrolidin-1-ylsulfonylphenyl)piperidine is CCOC1CCN(c2ccc([N+](=O)[O-])cc2S(=O)(=O)N2CCCC2)CC1.
What is the InChIKey of 4-ethoxy-1-(4-nitro-2-pyrrolidin-1-ylsulfonylphenyl)piperidine?
The InChIKey is MPVLQVMGUZGKLP-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H25N3O5S/c1-2-25-15-7-11-18(12-8-15)16-6-5-14(20(21)22)13-17(16)26(23,24)19-9-3-4-10-19/h5-6,13,15H,2-4,7-12H2,1H3.
What are the key properties of 4-ethoxy-1-(4-nitro-2-pyrrolidin-1-ylsulfonylphenyl)piperidine?
4-ethoxy-1-(4-nitro-2-pyrrolidin-1-ylsulfonylphenyl)piperidine has a molecular weight of 383.47 g/mol, XLogP of 2.38, 6 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 4-ethoxy-1-(4-nitro-2-pyrrolidin-1-ylsulfonylphenyl)piperidine is sourced from PubChem (CID 133271352), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).