4-(4-nitrophenyl)-N-propylpiperazine-1-sulfonamide

C13H20N4O4S — CID 110620109

IUPAC4-(4-nitrophenyl)-N-propylpiperazine-1-sulfonamide
SMILESCCCNS(=O)(=O)N1CCN(c2ccc([N+](=O)[O-])cc2)CC1
InChIInChI=1S/C13H20N4O4S/c1-2-7-14-22(20,21)16-10-8-15(9-11-16)12-3-5-13(6-4-12)17(18)19/h3-6,14H,2,7-11H2,1H3
InChIKeyJTCFXTPEHYTFLC-UHFFFAOYSA-N
MW328.39 g/mol
LogP0.96
Rot. Bonds6

About 4-(4-nitrophenyl)-N-propylpiperazine-1-sulfonamide

4-(4-nitrophenyl)-N-propylpiperazine-1-sulfonamide (PubChem CID 110620109) has the molecular formula C13H20N4O4S and a molecular weight of 328.39 g/mol. Its IUPAC name is 4-(4-nitrophenyl)-N-propylpiperazine-1-sulfonamide.

Molecular Properties

Compound Name4-(4-nitrophenyl)-N-propylpiperazine-1-sulfonamide
PubChem CID110620109
Molecular FormulaC13H20N4O4S
Molecular Weight328.39 g/mol
Exact Mass328.12
IUPAC Name4-(4-nitrophenyl)-N-propylpiperazine-1-sulfonamide
SMILESCCCNS(=O)(=O)N1CCN(c2ccc([N+](=O)[O-])cc2)CC1
InChIInChI=1S/C13H20N4O4S/c1-2-7-14-22(20,21)16-10-8-15(9-11-16)12-3-5-13(6-4-12)17(18)19/h3-6,14H,2,7-11H2,1H3
InChIKeyJTCFXTPEHYTFLC-UHFFFAOYSA-N
XLogP0.96
TPSA95.79 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500328.39
LogP ≤ 50.96
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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

N,N-diethyl-4-(4-nitrophenyl)piperazine-1-sulfonamide
CID 31753109
1-(4-methylphenyl)-4-(4-nitrophenyl)sulfonylpiperazine
CID 154576516
(2S)-2-[4-(4-nitrophenyl)piperazin-1-yl]-N-propylpropanamide
CID 40741789
1-(4-methylphenyl)-4-(4-nitrophenyl)piperazine
CID 12668784
1-(4-butan-2-ylphenyl)sulfonyl-4-(4-nitrophenyl)piperazine
CID 19682745
1-(4-tert-butylphenyl)sulfonyl-4-(4-nitrophenyl)piperazine
CID 15997991
1-[(3R,5S)-3,5-dimethylpiperidin-1-yl]sulfonyl-4-(4-nitrophenyl)piperazine
CID 25336331
1-[4-(4-nitrophenyl)piperazin-1-yl]butan-1-one
CID 5197218
1-(4-fluorophenyl)-4-(4-nitrophenyl)sulfonylpiperazine
CID 1068502
1-[4-(2-methylpropyl)phenyl]sulfonyl-4-(4-nitrophenyl)piperazine
CID 2942834
N-[2-[4-(4-methoxyphenyl)piperazin-1-yl]ethyl]-4-nitrobenzenesulfonamide
CID 42267548
methylidene-(4-nitrophenyl)-oxo-(4-phenylpiperazin-1-yl)-λ6-sulfane
CID 159485251

Frequently Asked Questions

What is the IUPAC name of 4-(4-nitrophenyl)-N-propylpiperazine-1-sulfonamide?
The IUPAC name of 4-(4-nitrophenyl)-N-propylpiperazine-1-sulfonamide (CID 110620109) is 4-(4-nitrophenyl)-N-propylpiperazine-1-sulfonamide.
What is the SMILES notation for 4-(4-nitrophenyl)-N-propylpiperazine-1-sulfonamide?
The canonical SMILES for 4-(4-nitrophenyl)-N-propylpiperazine-1-sulfonamide is CCCNS(=O)(=O)N1CCN(c2ccc([N+](=O)[O-])cc2)CC1.
What is the InChIKey of 4-(4-nitrophenyl)-N-propylpiperazine-1-sulfonamide?
The InChIKey is JTCFXTPEHYTFLC-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H20N4O4S/c1-2-7-14-22(20,21)16-10-8-15(9-11-16)12-3-5-13(6-4-12)17(18)19/h3-6,14H,2,7-11H2,1H3.
What are the key properties of 4-(4-nitrophenyl)-N-propylpiperazine-1-sulfonamide?
4-(4-nitrophenyl)-N-propylpiperazine-1-sulfonamide has a molecular weight of 328.39 g/mol, XLogP of 0.96, 6 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(4-nitrophenyl)-N-propylpiperazine-1-sulfonamide is sourced from PubChem (CID 110620109), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).