4-chloro-2-nitro-N-(3-piperazin-1-ylpropyl)benzenesulfonamide

C13H19ClN4O4S — CID 119994560

IUPAC4-chloro-2-nitro-N-(3-piperazin-1-ylpropyl)benzenesulfonamide
SMILESO=[N+]([O-])c1cc(Cl)ccc1S(=O)(=O)NCCCN1CCNCC1
InChIInChI=1S/C13H19ClN4O4S/c14-11-2-3-13(12(10-11)18(19)20)23(21,22)16-4-1-7-17-8-5-15-6-9-17/h2-3,10,15-16H,1,4-9H2
InChIKeyMRVGHMWLUVZGRK-UHFFFAOYSA-N
MW362.84 g/mol
LogP0.82
Rot. Bonds7

About 4-chloro-2-nitro-N-(3-piperazin-1-ylpropyl)benzenesulfonamide

4-chloro-2-nitro-N-(3-piperazin-1-ylpropyl)benzenesulfonamide (PubChem CID 119994560) has the molecular formula C13H19ClN4O4S and a molecular weight of 362.84 g/mol. Its IUPAC name is 4-chloro-2-nitro-N-(3-piperazin-1-ylpropyl)benzenesulfonamide.

Molecular Properties

Compound Name4-chloro-2-nitro-N-(3-piperazin-1-ylpropyl)benzenesulfonamide
PubChem CID119994560
Molecular FormulaC13H19ClN4O4S
Molecular Weight362.84 g/mol
Exact Mass362.08
IUPAC Name4-chloro-2-nitro-N-(3-piperazin-1-ylpropyl)benzenesulfonamide
SMILESO=[N+]([O-])c1cc(Cl)ccc1S(=O)(=O)NCCCN1CCNCC1
InChIInChI=1S/C13H19ClN4O4S/c14-11-2-3-13(12(10-11)18(19)20)23(21,22)16-4-1-7-17-8-5-15-6-9-17/h2-3,10,15-16H,1,4-9H2
InChIKeyMRVGHMWLUVZGRK-UHFFFAOYSA-N
XLogP0.82
TPSA104.58 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500362.84
LogP ≤ 50.82
H-Bond Donors ≤ 52
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

4-chloro-2-nitro-N-(2-piperidin-1-ylethyl)benzenesulfonamide
CID 4227983
2-chloro-4-nitro-N-(3-piperazin-1-ylpropyl)benzenesulfonamide
CID 119994665
4-chloro-2-methyl-N-(3-piperazin-1-ylpropyl)benzenesulfonamide;dihydrochloride
CID 119994425
5-chloro-2-nitro-N-(3-piperazin-1-ylpropyl)aniline
CID 115471810
N-(3-aminopropyl)-4-chloro-2-nitrobenzenesulfonamide
CID 28542730
4-chloro-N-(3-piperazin-1-ylpropyl)benzenesulfonamide
CID 43443247
4-chloro-2-nitro-N-[3-(2-oxoazepan-1-yl)propyl]benzenesulfonamide
CID 94008380
4-nitro-N-(3-piperazin-1-ylpropyl)benzenesulfonamide;dihydrochloride
CID 119994818
4-chloro-2-nitro-N-[2-(propan-2-ylamino)ethyl]benzenesulfonamide
CID 62665331
4-bromo-2-fluoro-N-(3-piperazin-1-ylpropyl)benzenesulfonamide
CID 116527840
2-methyl-4-nitro-N-(2-piperazin-1-ylethyl)benzenesulfonamide;dihydrochloride
CID 119966622
4-chloro-5-fluoro-2-nitro-N-(3-piperazin-1-ylpropyl)aniline
CID 66078394

Frequently Asked Questions

What is the IUPAC name of 4-chloro-2-nitro-N-(3-piperazin-1-ylpropyl)benzenesulfonamide?
The IUPAC name of 4-chloro-2-nitro-N-(3-piperazin-1-ylpropyl)benzenesulfonamide (CID 119994560) is 4-chloro-2-nitro-N-(3-piperazin-1-ylpropyl)benzenesulfonamide.
What is the SMILES notation for 4-chloro-2-nitro-N-(3-piperazin-1-ylpropyl)benzenesulfonamide?
The canonical SMILES for 4-chloro-2-nitro-N-(3-piperazin-1-ylpropyl)benzenesulfonamide is O=[N+]([O-])c1cc(Cl)ccc1S(=O)(=O)NCCCN1CCNCC1.
What is the InChIKey of 4-chloro-2-nitro-N-(3-piperazin-1-ylpropyl)benzenesulfonamide?
The InChIKey is MRVGHMWLUVZGRK-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H19ClN4O4S/c14-11-2-3-13(12(10-11)18(19)20)23(21,22)16-4-1-7-17-8-5-15-6-9-17/h2-3,10,15-16H,1,4-9H2.
What are the key properties of 4-chloro-2-nitro-N-(3-piperazin-1-ylpropyl)benzenesulfonamide?
4-chloro-2-nitro-N-(3-piperazin-1-ylpropyl)benzenesulfonamide has a molecular weight of 362.84 g/mol, XLogP of 0.82, 7 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 4-chloro-2-nitro-N-(3-piperazin-1-ylpropyl)benzenesulfonamide is sourced from PubChem (CID 119994560), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).