4-nitro-N-[3-oxo-3-(4-phenylpiperazin-1-yl)propyl]benzenesulfonamide

C19H22N4O5S — CID 17192800

IUPAC4-nitro-N-[3-oxo-3-(4-phenylpiperazin-1-yl)propyl]benzenesulfonamide
SMILESO=C(CCNS(=O)(=O)c1ccc([N+](=O)[O-])cc1)N1CCN(c2ccccc2)CC1
InChIInChI=1S/C19H22N4O5S/c24-19(22-14-12-21(13-15-22)16-4-2-1-3-5-16)10-11-20-29(27,28)18-8-6-17(7-9-18)23(25)26/h1-9,20H,10-15H2
InChIKeyQAVZKCSCQDAATD-UHFFFAOYSA-N
MW418.48 g/mol
LogP1.61
Rot. Bonds7

About 4-nitro-N-[3-oxo-3-(4-phenylpiperazin-1-yl)propyl]benzenesulfonamide

4-nitro-N-[3-oxo-3-(4-phenylpiperazin-1-yl)propyl]benzenesulfonamide (PubChem CID 17192800) has the molecular formula C19H22N4O5S and a molecular weight of 418.48 g/mol. Its IUPAC name is 4-nitro-N-[3-oxo-3-(4-phenylpiperazin-1-yl)propyl]benzenesulfonamide.

Molecular Properties

Compound Name4-nitro-N-[3-oxo-3-(4-phenylpiperazin-1-yl)propyl]benzenesulfonamide
PubChem CID17192800
Molecular FormulaC19H22N4O5S
Molecular Weight418.48 g/mol
Exact Mass418.13
IUPAC Name4-nitro-N-[3-oxo-3-(4-phenylpiperazin-1-yl)propyl]benzenesulfonamide
SMILESO=C(CCNS(=O)(=O)c1ccc([N+](=O)[O-])cc1)N1CCN(c2ccccc2)CC1
InChIInChI=1S/C19H22N4O5S/c24-19(22-14-12-21(13-15-22)16-4-2-1-3-5-16)10-11-20-29(27,28)18-8-6-17(7-9-18)23(25)26/h1-9,20H,10-15H2
InChIKeyQAVZKCSCQDAATD-UHFFFAOYSA-N
XLogP1.61
TPSA112.86 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500418.48
LogP ≤ 51.61
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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

4-nitro-N-[3-oxo-3-[4-[3-(trifluoromethyl)phenyl]piperazin-1-yl]propyl]benzenesulfonamide
CID 17192965
4-nitro-N-(3-oxo-3-pyrrolidin-1-ylpropyl)benzenesulfonamide
CID 17192841
4-nitro-N-(3-oxo-3-piperazin-1-ylpropyl)benzenesulfonamide
CID 119400810
3,4-dimethyl-N-[3-oxo-3-(4-phenylpiperazin-1-yl)propyl]benzenesulfonamide
CID 3466822
1-[3-[(4-nitrophenyl)sulfonylamino]propanoyl]pyrrolidine-3-carboxylic acid
CID 119355051
N-[3-[4-(methylamino)piperidin-1-yl]-3-oxopropyl]-4-nitrobenzenesulfonamide;hydrochloride
CID 119560534
N-(benzenesulfonyl)-4-(4-nitrophenyl)piperazine-1-carboxamide
CID 171476486
N-[3-[4-(3-nitrophenyl)piperazin-1-yl]-3-oxopropyl]-3,4-dihydro-2H-1,5-benzodioxepine-7-sulfonamide
CID 55848575
2-chloro-N-[3-oxo-3-(4-phenylpiperazin-1-yl)propyl]benzenesulfonamide
CID 9338930
N-[3-[4-(methylaminomethyl)piperidin-1-yl]-3-oxopropyl]-4-nitrobenzenesulfonamide;hydrochloride
CID 119543466
methylidene-(4-nitrophenyl)-oxo-(4-phenylpiperazin-1-yl)-λ6-sulfane
CID 159485251
N-(4-nitrophenyl)-N-[2-oxo-2-(4-phenylpiperazin-1-yl)ethyl]benzenesulfonamide
CID 2897373

Frequently Asked Questions

What is the IUPAC name of 4-nitro-N-[3-oxo-3-(4-phenylpiperazin-1-yl)propyl]benzenesulfonamide?
The IUPAC name of 4-nitro-N-[3-oxo-3-(4-phenylpiperazin-1-yl)propyl]benzenesulfonamide (CID 17192800) is 4-nitro-N-[3-oxo-3-(4-phenylpiperazin-1-yl)propyl]benzenesulfonamide.
What is the SMILES notation for 4-nitro-N-[3-oxo-3-(4-phenylpiperazin-1-yl)propyl]benzenesulfonamide?
The canonical SMILES for 4-nitro-N-[3-oxo-3-(4-phenylpiperazin-1-yl)propyl]benzenesulfonamide is O=C(CCNS(=O)(=O)c1ccc([N+](=O)[O-])cc1)N1CCN(c2ccccc2)CC1.
What is the InChIKey of 4-nitro-N-[3-oxo-3-(4-phenylpiperazin-1-yl)propyl]benzenesulfonamide?
The InChIKey is QAVZKCSCQDAATD-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H22N4O5S/c24-19(22-14-12-21(13-15-22)16-4-2-1-3-5-16)10-11-20-29(27,28)18-8-6-17(7-9-18)23(25)26/h1-9,20H,10-15H2.
What are the key properties of 4-nitro-N-[3-oxo-3-(4-phenylpiperazin-1-yl)propyl]benzenesulfonamide?
4-nitro-N-[3-oxo-3-(4-phenylpiperazin-1-yl)propyl]benzenesulfonamide has a molecular weight of 418.48 g/mol, XLogP of 1.61, 7 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 4-nitro-N-[3-oxo-3-(4-phenylpiperazin-1-yl)propyl]benzenesulfonamide is sourced from PubChem (CID 17192800), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).