N-[3-[4-(4-fluorophenyl)piperazin-1-yl]propyl]-2-nitrobenzenesulfonamide

C19H23FN4O4S — CID 42389429

IUPACN-[3-[4-(4-fluorophenyl)piperazin-1-yl]propyl]-2-nitrobenzenesulfonamide
SMILESO=[N+]([O-])c1ccccc1S(=O)(=O)NCCCN1CCN(c2ccc(F)cc2)CC1
InChIInChI=1S/C19H23FN4O4S/c20-16-6-8-17(9-7-16)23-14-12-22(13-15-23)11-3-10-21-29(27,28)19-5-2-1-4-18(19)24(25)26/h1-2,4-9,21H,3,10-15H2
InChIKeyCYGJMPALPMLDOL-UHFFFAOYSA-N
MW422.48 g/mol
LogP2.22
Rot. Bonds8

About N-[3-[4-(4-fluorophenyl)piperazin-1-yl]propyl]-2-nitrobenzenesulfonamide

N-[3-[4-(4-fluorophenyl)piperazin-1-yl]propyl]-2-nitrobenzenesulfonamide (PubChem CID 42389429) has the molecular formula C19H23FN4O4S and a molecular weight of 422.48 g/mol. Its IUPAC name is N-[3-[4-(4-fluorophenyl)piperazin-1-yl]propyl]-2-nitrobenzenesulfonamide.

Molecular Properties

Compound NameN-[3-[4-(4-fluorophenyl)piperazin-1-yl]propyl]-2-nitrobenzenesulfonamide
PubChem CID42389429
Molecular FormulaC19H23FN4O4S
Molecular Weight422.48 g/mol
Exact Mass422.14
IUPAC NameN-[3-[4-(4-fluorophenyl)piperazin-1-yl]propyl]-2-nitrobenzenesulfonamide
SMILESO=[N+]([O-])c1ccccc1S(=O)(=O)NCCCN1CCN(c2ccc(F)cc2)CC1
InChIInChI=1S/C19H23FN4O4S/c20-16-6-8-17(9-7-16)23-14-12-22(13-15-23)11-3-10-21-29(27,28)19-5-2-1-4-18(19)24(25)26/h1-2,4-9,21H,3,10-15H2
InChIKeyCYGJMPALPMLDOL-UHFFFAOYSA-N
XLogP2.22
TPSA95.79 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500422.48
LogP ≤ 52.22
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', '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-[3-(3,4-dihydro-1H-isoquinolin-2-yl)propyl]-2-nitrobenzenesulfonamide
CID 34108850
N-[3-[4-(4-fluorophenyl)piperazin-1-yl]propyl]naphthalene-2-sulfonamide
CID 42389457
2-nitro-N-[4-[(2-nitrophenyl)sulfonylamino]butyl]benzenesulfonamide
CID 3955828
N-[2-[4-(2-methoxyphenyl)piperazin-1-yl]ethyl]-2-nitrobenzenesulfonamide
CID 42267812
N-[3-[4-(4-fluorophenyl)piperazin-1-yl]propyl]-2-methoxy-4,5-dimethylbenzenesulfonamide
CID 42389503
2-bromo-4-fluoro-N-[3-(4-phenylpiperazin-1-yl)propyl]benzenesulfonamide
CID 60530910
2,5-difluoro-N-[2-[4-(4-fluorophenyl)piperazin-1-yl]ethyl]benzenesulfonamide
CID 42267664
N-[3-[4-(4-fluorophenyl)piperazin-1-yl]propyl]thiophene-2-sulfonamide
CID 42389425
N-[3-[4-(4-fluorophenyl)piperazin-1-yl]propyl]-3,4-dimethylbenzenesulfonamide
CID 42389477
N-[3-[4-(4-chlorophenyl)piperazin-1-yl]propyl]-2-methyl-5-nitrobenzenesulfonamide
CID 42388837
2,5-difluoro-N-[3-[4-(4-methoxyphenyl)piperazin-1-yl]propyl]benzenesulfonamide
CID 42389269
N-(3-hydroxypropyl)-2-nitrobenzenesulfonamide
CID 4145930

Frequently Asked Questions

What is the IUPAC name of N-[3-[4-(4-fluorophenyl)piperazin-1-yl]propyl]-2-nitrobenzenesulfonamide?
The IUPAC name of N-[3-[4-(4-fluorophenyl)piperazin-1-yl]propyl]-2-nitrobenzenesulfonamide (CID 42389429) is N-[3-[4-(4-fluorophenyl)piperazin-1-yl]propyl]-2-nitrobenzenesulfonamide.
What is the SMILES notation for N-[3-[4-(4-fluorophenyl)piperazin-1-yl]propyl]-2-nitrobenzenesulfonamide?
The canonical SMILES for N-[3-[4-(4-fluorophenyl)piperazin-1-yl]propyl]-2-nitrobenzenesulfonamide is O=[N+]([O-])c1ccccc1S(=O)(=O)NCCCN1CCN(c2ccc(F)cc2)CC1.
What is the InChIKey of N-[3-[4-(4-fluorophenyl)piperazin-1-yl]propyl]-2-nitrobenzenesulfonamide?
The InChIKey is CYGJMPALPMLDOL-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H23FN4O4S/c20-16-6-8-17(9-7-16)23-14-12-22(13-15-23)11-3-10-21-29(27,28)19-5-2-1-4-18(19)24(25)26/h1-2,4-9,21H,3,10-15H2.
What are the key properties of N-[3-[4-(4-fluorophenyl)piperazin-1-yl]propyl]-2-nitrobenzenesulfonamide?
N-[3-[4-(4-fluorophenyl)piperazin-1-yl]propyl]-2-nitrobenzenesulfonamide has a molecular weight of 422.48 g/mol, XLogP of 2.22, 8 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-[3-[4-(4-fluorophenyl)piperazin-1-yl]propyl]-2-nitrobenzenesulfonamide is sourced from PubChem (CID 42389429), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).