3-chloro-N-[3-(4-methylpiperazine-1,4-diium-1-yl)propyl]benzenesulfonamide

C14H24ClN3O2S+2 — CID 8824103

IUPAC3-chloro-N-[3-(4-methylpiperazine-1,4-diium-1-yl)propyl]benzenesulfonamide
SMILESC[NH+]1CC[NH+](CCCNS(=O)(=O)c2cccc(Cl)c2)CC1
InChIInChI=1S/C14H22ClN3O2S/c1-17-8-10-18(11-9-17)7-3-6-16-21(19,20)14-5-2-4-13(15)12-14/h2,4-5,12,16H,3,6-11H2,1H3/p+2
InChIKeyVWUXNQZZKGSDIC-UHFFFAOYSA-P
MW333.88 g/mol
LogP-1.58
Rot. Bonds6

About 3-chloro-N-[3-(4-methylpiperazine-1,4-diium-1-yl)propyl]benzenesulfonamide

3-chloro-N-[3-(4-methylpiperazine-1,4-diium-1-yl)propyl]benzenesulfonamide (PubChem CID 8824103) has the molecular formula C14H24ClN3O2S+2 and a molecular weight of 333.88 g/mol. Its IUPAC name is 3-chloro-N-[3-(4-methylpiperazine-1,4-diium-1-yl)propyl]benzenesulfonamide.

Molecular Properties

Compound Name3-chloro-N-[3-(4-methylpiperazine-1,4-diium-1-yl)propyl]benzenesulfonamide
PubChem CID8824103
Molecular FormulaC14H24ClN3O2S+2
Molecular Weight333.88 g/mol
Exact Mass333.13
IUPAC Name3-chloro-N-[3-(4-methylpiperazine-1,4-diium-1-yl)propyl]benzenesulfonamide
SMILESC[NH+]1CC[NH+](CCCNS(=O)(=O)c2cccc(Cl)c2)CC1
InChIInChI=1S/C14H22ClN3O2S/c1-17-8-10-18(11-9-17)7-3-6-16-21(19,20)14-5-2-4-13(15)12-14/h2,4-5,12,16H,3,6-11H2,1H3/p+2
InChIKeyVWUXNQZZKGSDIC-UHFFFAOYSA-P
XLogP-1.58
TPSA55.05 Ų
H-Bond Donors3
H-Bond Acceptors2
Rotatable Bonds6
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500333.88
LogP ≤ 5-1.58
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

3-chloro-N-[3-(methylamino)propyl]benzenesulfonamide
CID 43605915
N-(3-aminopropyl)-3-chlorobenzenesulfonamide;hydrochloride
CID 119962046
3-chloro-N-(5-iodopentyl)benzenesulfonamide
CID 107322870
3-chloro-N-(5-hydroxypentyl)benzenesulfonamide
CID 69467627
3-chloro-N-(3-phenylpropyl)benzenesulfonamide
CID 26948501
4-[(3-chlorophenyl)sulfonylamino]butanoic acid
CID 28829036
4-chloro-N-(3-piperidin-1-ium-1-ylpropyl)-3-(trifluoromethyl)benzenesulfonamide
CID 8823983
3-chloro-N-pent-3-ynylbenzenesulfonamide
CID 115977985
4-methyl-N-(3-piperidin-1-ium-1-ylpropyl)benzenesulfonamide
CID 8823973
(2S)-2-amino-N-[2-[(3-chlorophenyl)sulfonylamino]ethyl]propanamide
CID 119279126
3,4-diethoxy-N-(3-pyrrolidin-1-ium-1-ylpropyl)benzenesulfonamide
CID 8843325
3-chloro-N-[2-(4-methylmorpholin-2-yl)ethyl]benzenesulfonamide
CID 110710013

Frequently Asked Questions

What is the IUPAC name of 3-chloro-N-[3-(4-methylpiperazine-1,4-diium-1-yl)propyl]benzenesulfonamide?
The IUPAC name of 3-chloro-N-[3-(4-methylpiperazine-1,4-diium-1-yl)propyl]benzenesulfonamide (CID 8824103) is 3-chloro-N-[3-(4-methylpiperazine-1,4-diium-1-yl)propyl]benzenesulfonamide.
What is the SMILES notation for 3-chloro-N-[3-(4-methylpiperazine-1,4-diium-1-yl)propyl]benzenesulfonamide?
The canonical SMILES for 3-chloro-N-[3-(4-methylpiperazine-1,4-diium-1-yl)propyl]benzenesulfonamide is C[NH+]1CC[NH+](CCCNS(=O)(=O)c2cccc(Cl)c2)CC1.
What is the InChIKey of 3-chloro-N-[3-(4-methylpiperazine-1,4-diium-1-yl)propyl]benzenesulfonamide?
The InChIKey is VWUXNQZZKGSDIC-UHFFFAOYSA-P. The full InChI is InChI=1S/C14H22ClN3O2S/c1-17-8-10-18(11-9-17)7-3-6-16-21(19,20)14-5-2-4-13(15)12-14/h2,4-5,12,16H,3,6-11H2,1H3/p+2.
What are the key properties of 3-chloro-N-[3-(4-methylpiperazine-1,4-diium-1-yl)propyl]benzenesulfonamide?
3-chloro-N-[3-(4-methylpiperazine-1,4-diium-1-yl)propyl]benzenesulfonamide has a molecular weight of 333.88 g/mol, XLogP of -1.58, 6 rotatable bonds, 3 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3-chloro-N-[3-(4-methylpiperazine-1,4-diium-1-yl)propyl]benzenesulfonamide is sourced from PubChem (CID 8824103), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).