N-[2-(3,4-dihydro-1H-isochromen-1-yl)ethyl]-N-piperazin-1-ylbenzenesulfonamide;hydrochloride

C21H28ClN3O3S — CID 23210070

IUPACN-[2-(3,4-dihydro-1H-isochromen-1-yl)ethyl]-N-piperazin-1-ylbenzenesulfonamide;hydrochloride
SMILESCl.O=S(=O)(c1ccccc1)N(CCC1OCCc2ccccc21)N1CCNCC1
InChIInChI=1S/C21H27N3O3S.ClH/c25-28(26,19-7-2-1-3-8-19)24(23-15-12-22-13-16-23)14-10-21-20-9-5-4-6-18(20)11-17-27-21;/h1-9,21-22H,10-17H2;1H
InChIKeyFBVNSHBZCCIPBU-UHFFFAOYSA-N
MW437.99 g/mol
LogP2.62
Rot. Bonds6

About N-[2-(3,4-dihydro-1H-isochromen-1-yl)ethyl]-N-piperazin-1-ylbenzenesulfonamide;hydrochloride

N-[2-(3,4-dihydro-1H-isochromen-1-yl)ethyl]-N-piperazin-1-ylbenzenesulfonamide;hydrochloride (PubChem CID 23210070) has the molecular formula C21H28ClN3O3S and a molecular weight of 437.99 g/mol. Its IUPAC name is N-[2-(3,4-dihydro-1H-isochromen-1-yl)ethyl]-N-piperazin-1-ylbenzenesulfonamide;hydrochloride.

Molecular Properties

Compound NameN-[2-(3,4-dihydro-1H-isochromen-1-yl)ethyl]-N-piperazin-1-ylbenzenesulfonamide;hydrochloride
PubChem CID23210070
Molecular FormulaC21H28ClN3O3S
Molecular Weight437.99 g/mol
Exact Mass437.15
IUPAC NameN-[2-(3,4-dihydro-1H-isochromen-1-yl)ethyl]-N-piperazin-1-ylbenzenesulfonamide;hydrochloride
SMILESCl.O=S(=O)(c1ccccc1)N(CCC1OCCc2ccccc21)N1CCNCC1
InChIInChI=1S/C21H27N3O3S.ClH/c25-28(26,19-7-2-1-3-8-19)24(23-15-12-22-13-16-23)14-10-21-20-9-5-4-6-18(20)11-17-27-21;/h1-9,21-22H,10-17H2;1H
InChIKeyFBVNSHBZCCIPBU-UHFFFAOYSA-N
XLogP2.62
TPSA61.88 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500437.99
LogP ≤ 52.62
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of N-[2-(3,4-dihydro-1H-isochromen-1-yl)ethyl]-N-piperazin-1-ylbenzenesulfonamide;hydrochloride?
The IUPAC name of N-[2-(3,4-dihydro-1H-isochromen-1-yl)ethyl]-N-piperazin-1-ylbenzenesulfonamide;hydrochloride (CID 23210070) is N-[2-(3,4-dihydro-1H-isochromen-1-yl)ethyl]-N-piperazin-1-ylbenzenesulfonamide;hydrochloride.
What is the SMILES notation for N-[2-(3,4-dihydro-1H-isochromen-1-yl)ethyl]-N-piperazin-1-ylbenzenesulfonamide;hydrochloride?
The canonical SMILES for N-[2-(3,4-dihydro-1H-isochromen-1-yl)ethyl]-N-piperazin-1-ylbenzenesulfonamide;hydrochloride is Cl.O=S(=O)(c1ccccc1)N(CCC1OCCc2ccccc21)N1CCNCC1.
What is the InChIKey of N-[2-(3,4-dihydro-1H-isochromen-1-yl)ethyl]-N-piperazin-1-ylbenzenesulfonamide;hydrochloride?
The InChIKey is FBVNSHBZCCIPBU-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H27N3O3S.ClH/c25-28(26,19-7-2-1-3-8-19)24(23-15-12-22-13-16-23)14-10-21-20-9-5-4-6-18(20)11-17-27-21;/h1-9,21-22H,10-17H2;1H.
What are the key properties of N-[2-(3,4-dihydro-1H-isochromen-1-yl)ethyl]-N-piperazin-1-ylbenzenesulfonamide;hydrochloride?
N-[2-(3,4-dihydro-1H-isochromen-1-yl)ethyl]-N-piperazin-1-ylbenzenesulfonamide;hydrochloride has a molecular weight of 437.99 g/mol, XLogP of 2.62, 6 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[2-(3,4-dihydro-1H-isochromen-1-yl)ethyl]-N-piperazin-1-ylbenzenesulfonamide;hydrochloride is sourced from PubChem (CID 23210070), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).