4-chloro-N-[2-(4-methylpiperazin-1-yl)ethyl]-3-nitrobenzenesulfonamide

C13H19ClN4O4S — CID 155680865

IUPAC4-chloro-N-[2-(4-methylpiperazin-1-yl)ethyl]-3-nitrobenzenesulfonamide
SMILESCN1CCN(CCNS(=O)(=O)c2ccc(Cl)c([N+](=O)[O-])c2)CC1
InChIInChI=1S/C13H19ClN4O4S/c1-16-6-8-17(9-7-16)5-4-15-23(21,22)11-2-3-12(14)13(10-11)18(19)20/h2-3,10,15H,4-9H2,1H3
InChIKeyHOCIGMNAEKNWTJ-UHFFFAOYSA-N
MW362.84 g/mol
LogP0.77
Rot. Bonds6

About 4-chloro-N-[2-(4-methylpiperazin-1-yl)ethyl]-3-nitrobenzenesulfonamide

4-chloro-N-[2-(4-methylpiperazin-1-yl)ethyl]-3-nitrobenzenesulfonamide (PubChem CID 155680865) has the molecular formula C13H19ClN4O4S and a molecular weight of 362.84 g/mol. Its IUPAC name is 4-chloro-N-[2-(4-methylpiperazin-1-yl)ethyl]-3-nitrobenzenesulfonamide.

Molecular Properties

Compound Name4-chloro-N-[2-(4-methylpiperazin-1-yl)ethyl]-3-nitrobenzenesulfonamide
PubChem CID155680865
Molecular FormulaC13H19ClN4O4S
Molecular Weight362.84 g/mol
Exact Mass362.08
IUPAC Name4-chloro-N-[2-(4-methylpiperazin-1-yl)ethyl]-3-nitrobenzenesulfonamide
SMILESCN1CCN(CCNS(=O)(=O)c2ccc(Cl)c([N+](=O)[O-])c2)CC1
InChIInChI=1S/C13H19ClN4O4S/c1-16-6-8-17(9-7-16)5-4-15-23(21,22)11-2-3-12(14)13(10-11)18(19)20/h2-3,10,15H,4-9H2,1H3
InChIKeyHOCIGMNAEKNWTJ-UHFFFAOYSA-N
XLogP0.77
TPSA95.79 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500362.84
LogP ≤ 50.77
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

3-amino-4-chloro-N-[2-(4-methylpiperazin-1-yl)ethyl]benzenesulfonamide
CID 60924809
3-chloro-4-cyano-N-[2-(4-methylpiperazin-1-yl)ethyl]benzenesulfonamide
CID 51115598
4-chloro-N-(2-chloroethyl)-3-nitrobenzenesulfonamide
CID 61288897
4-hydroxy-3-nitro-N-(2-pyrrolidin-1-ylethyl)benzenesulfonamide
CID 60656162
4-chloro-N-(2-ethoxyethyl)-3-nitrobenzenesulfonamide
CID 43591364
4-chloro-N-(4-methylpentyl)-3-nitrobenzenesulfonamide
CID 61046724
3-[(4-chloro-3-nitrophenyl)sulfonylamino]propanoate
CID 7062896
N-[2-(4-methylpiperazin-1-yl)ethyl]-4-propan-2-ylbenzenesulfonamide
CID 59135295
4-methoxy-3-nitro-N-(2-piperazin-1-ylethyl)benzenesulfonamide
CID 119966675
4-chloro-3-nitro-N-pent-4-ynylbenzenesulfonamide
CID 106221026
4-amino-N-[2-(4-methylpiperazin-1-yl)ethyl]benzenesulfonamide
CID 60924583
4-methyl-3-nitro-N-(3-piperidin-1-ylpropyl)benzenesulfonamide
CID 8824055

Frequently Asked Questions

What is the IUPAC name of 4-chloro-N-[2-(4-methylpiperazin-1-yl)ethyl]-3-nitrobenzenesulfonamide?
The IUPAC name of 4-chloro-N-[2-(4-methylpiperazin-1-yl)ethyl]-3-nitrobenzenesulfonamide (CID 155680865) is 4-chloro-N-[2-(4-methylpiperazin-1-yl)ethyl]-3-nitrobenzenesulfonamide.
What is the SMILES notation for 4-chloro-N-[2-(4-methylpiperazin-1-yl)ethyl]-3-nitrobenzenesulfonamide?
The canonical SMILES for 4-chloro-N-[2-(4-methylpiperazin-1-yl)ethyl]-3-nitrobenzenesulfonamide is CN1CCN(CCNS(=O)(=O)c2ccc(Cl)c([N+](=O)[O-])c2)CC1.
What is the InChIKey of 4-chloro-N-[2-(4-methylpiperazin-1-yl)ethyl]-3-nitrobenzenesulfonamide?
The InChIKey is HOCIGMNAEKNWTJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H19ClN4O4S/c1-16-6-8-17(9-7-16)5-4-15-23(21,22)11-2-3-12(14)13(10-11)18(19)20/h2-3,10,15H,4-9H2,1H3.
What are the key properties of 4-chloro-N-[2-(4-methylpiperazin-1-yl)ethyl]-3-nitrobenzenesulfonamide?
4-chloro-N-[2-(4-methylpiperazin-1-yl)ethyl]-3-nitrobenzenesulfonamide has a molecular weight of 362.84 g/mol, XLogP of 0.77, 6 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 4-chloro-N-[2-(4-methylpiperazin-1-yl)ethyl]-3-nitrobenzenesulfonamide is sourced from PubChem (CID 155680865), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).