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

C13H21ClN4O2S — CID 60924809

IUPAC3-amino-4-chloro-N-[2-(4-methylpiperazin-1-yl)ethyl]benzenesulfonamide
SMILESCN1CCN(CCNS(=O)(=O)c2ccc(Cl)c(N)c2)CC1
InChIInChI=1S/C13H21ClN4O2S/c1-17-6-8-18(9-7-17)5-4-16-21(19,20)11-2-3-12(14)13(15)10-11/h2-3,10,16H,4-9,15H2,1H3
InChIKeyQWEIWDSMTGYHJB-UHFFFAOYSA-N
MW332.86 g/mol
LogP0.45
Rot. Bonds5

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

3-amino-4-chloro-N-[2-(4-methylpiperazin-1-yl)ethyl]benzenesulfonamide (PubChem CID 60924809) has the molecular formula C13H21ClN4O2S and a molecular weight of 332.86 g/mol. Its IUPAC name is 3-amino-4-chloro-N-[2-(4-methylpiperazin-1-yl)ethyl]benzenesulfonamide.

Molecular Properties

Compound Name3-amino-4-chloro-N-[2-(4-methylpiperazin-1-yl)ethyl]benzenesulfonamide
PubChem CID60924809
Molecular FormulaC13H21ClN4O2S
Molecular Weight332.86 g/mol
Exact Mass332.11
IUPAC Name3-amino-4-chloro-N-[2-(4-methylpiperazin-1-yl)ethyl]benzenesulfonamide
SMILESCN1CCN(CCNS(=O)(=O)c2ccc(Cl)c(N)c2)CC1
InChIInChI=1S/C13H21ClN4O2S/c1-17-6-8-18(9-7-17)5-4-16-21(19,20)11-2-3-12(14)13(15)10-11/h2-3,10,16H,4-9,15H2,1H3
InChIKeyQWEIWDSMTGYHJB-UHFFFAOYSA-N
XLogP0.45
TPSA78.67 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500332.86
LogP ≤ 50.45
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'aniline', 'substructure': 'N/A'}

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Related Compounds

3-amino-4-chloro-N-(2-morpholin-4-ylethyl)benzenesulfonamide
CID 29266796
4-chloro-N-[2-(4-methylpiperazin-1-yl)ethyl]-3-nitrobenzenesulfonamide
CID 155680865
4-amino-N-[2-(4-methylpiperazin-1-yl)ethyl]benzenesulfonamide
CID 60924583
3-chloro-4-cyano-N-[2-(4-methylpiperazin-1-yl)ethyl]benzenesulfonamide
CID 51115598
3-amino-4-chloro-N-(3-methylbutyl)benzenesulfonamide
CID 29267246
N-[2-(4-methylpiperazin-1-yl)ethyl]-4-propan-2-ylbenzenesulfonamide
CID 59135295
3-amino-4-chloro-N-dodecylbenzenesulfonamide
CID 5086420
3-amino-4-chloro-N-(3-hydroxybutyl)benzenesulfonamide
CID 53409667
4-(bromomethyl)-N-[2-(4-methylpiperazin-1-yl)ethyl]benzenesulfonamide
CID 65481400
2-amino-N-[2-(4-methylpiperazin-1-yl)ethyl]benzenesulfonamide
CID 60924476
3-chloro-4-methyl-N-(2-piperazin-1-ylethyl)benzenesulfonamide
CID 119966394
3-amino-4-chloro-N-(5-methylhexyl)benzenesulfonamide
CID 115324593

Frequently Asked Questions

What is the IUPAC name of 3-amino-4-chloro-N-[2-(4-methylpiperazin-1-yl)ethyl]benzenesulfonamide?
The IUPAC name of 3-amino-4-chloro-N-[2-(4-methylpiperazin-1-yl)ethyl]benzenesulfonamide (CID 60924809) is 3-amino-4-chloro-N-[2-(4-methylpiperazin-1-yl)ethyl]benzenesulfonamide.
What is the SMILES notation for 3-amino-4-chloro-N-[2-(4-methylpiperazin-1-yl)ethyl]benzenesulfonamide?
The canonical SMILES for 3-amino-4-chloro-N-[2-(4-methylpiperazin-1-yl)ethyl]benzenesulfonamide is CN1CCN(CCNS(=O)(=O)c2ccc(Cl)c(N)c2)CC1.
What is the InChIKey of 3-amino-4-chloro-N-[2-(4-methylpiperazin-1-yl)ethyl]benzenesulfonamide?
The InChIKey is QWEIWDSMTGYHJB-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H21ClN4O2S/c1-17-6-8-18(9-7-17)5-4-16-21(19,20)11-2-3-12(14)13(15)10-11/h2-3,10,16H,4-9,15H2,1H3.
What are the key properties of 3-amino-4-chloro-N-[2-(4-methylpiperazin-1-yl)ethyl]benzenesulfonamide?
3-amino-4-chloro-N-[2-(4-methylpiperazin-1-yl)ethyl]benzenesulfonamide has a molecular weight of 332.86 g/mol, XLogP of 0.45, 5 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-amino-4-chloro-N-[2-(4-methylpiperazin-1-yl)ethyl]benzenesulfonamide is sourced from PubChem (CID 60924809), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).