N-(4-aminobutyl)-N-[2-[3-(4-chlorophenyl)prop-2-enylamino]ethyl]isoquinoline-5-sulfonamide

C24H29ClN4O2S — CID 67862169

IUPACN-(4-aminobutyl)-N-[2-[3-(4-chlorophenyl)prop-2-enylamino]ethyl]isoquinoline-5-sulfonamide
SMILESNCCCCN(CCNCC=Cc1ccc(Cl)cc1)S(=O)(=O)c1cccc2cnccc12
InChIInChI=1S/C24H29ClN4O2S/c25-22-10-8-20(9-11-22)5-4-14-27-16-18-29(17-2-1-13-26)32(30,31)24-7-3-6-21-19-28-15-12-23(21)24/h3-12,15,19,27H,1-2,13-14,16-18,26H2
InChIKeySXTQZSHHUVLSNM-UHFFFAOYSA-N
MW473.04 g/mol
LogP3.92
Rot. Bonds12

About N-(4-aminobutyl)-N-[2-[3-(4-chlorophenyl)prop-2-enylamino]ethyl]isoquinoline-5-sulfonamide

N-(4-aminobutyl)-N-[2-[3-(4-chlorophenyl)prop-2-enylamino]ethyl]isoquinoline-5-sulfonamide (PubChem CID 67862169) has the molecular formula C24H29ClN4O2S and a molecular weight of 473.04 g/mol. Its IUPAC name is N-(4-aminobutyl)-N-[2-[3-(4-chlorophenyl)prop-2-enylamino]ethyl]isoquinoline-5-sulfonamide.

Molecular Properties

Compound NameN-(4-aminobutyl)-N-[2-[3-(4-chlorophenyl)prop-2-enylamino]ethyl]isoquinoline-5-sulfonamide
PubChem CID67862169
Molecular FormulaC24H29ClN4O2S
Molecular Weight473.04 g/mol
Exact Mass472.17
IUPAC NameN-(4-aminobutyl)-N-[2-[3-(4-chlorophenyl)prop-2-enylamino]ethyl]isoquinoline-5-sulfonamide
SMILESNCCCCN(CCNCC=Cc1ccc(Cl)cc1)S(=O)(=O)c1cccc2cnccc12
InChIInChI=1S/C24H29ClN4O2S/c25-22-10-8-20(9-11-22)5-4-14-27-16-18-29(17-2-1-13-26)32(30,31)24-7-3-6-21-19-28-15-12-23(21)24/h3-12,15,19,27H,1-2,13-14,16-18,26H2
InChIKeySXTQZSHHUVLSNM-UHFFFAOYSA-N
XLogP3.92
TPSA88.32 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds12
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500473.04
LogP ≤ 53.92
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

N-[2-[[(E)-3-(4-chlorophenyl)prop-2-enyl]amino]ethyl]-N-[2-(dimethylamino)ethyl]isoquinoline-5-sulfonamide
CID 67896515
N-(4-aminobutyl)-N-hexylisoquinoline-5-sulfonamide
CID 14326788
N-(3-aminopropyl)-N-hexylisoquinoline-5-sulfonamide
CID 14326787
N-(4-aminobutyl)-N-(2-cyclopentylethyl)isoquinoline-5-sulfonamide
CID 71376939
N-(4-aminobutyl)-N-(2-phenylsulfanylethyl)isoquinoline-5-sulfonamide
CID 71376942
N-(3-aminopropyl)-N-(3-phenylpropyl)isoquinoline-5-sulfonamide;hydrochloride
CID 11293051
N-[2-[[(E)-3-(4-bromophenyl)prop-2-enyl]amino]ethyl]isoquinoline-5-sulfonamide;dihydrobromide
CID 68606940
N-(3-aminopropyl)isoquinoline-5-sulfonamide
CID 14326791
N-(3-aminononyl)-N-hexylisoquinoline-5-sulfonamide
CID 70054324
N-[2-(3-naphthalen-1-ylprop-2-enylamino)ethyl]isoquinoline-5-sulfonamide
CID 54425240
N-[2-[[(E)-3-(4-bromophenyl)prop-2-enyl]-ethylamino]ethyl]isoquinoline-5-sulfonamide;N-[2-[[(E)-4-(4-chlorophenyl)but-3-en-2-yl]amino]ethyl]isoquinoline-5-sulfonamide
CID 10485890
N-(2-aminoethyl)-N-(2-thiophen-3-ylethyl)isoquinoline-5-sulfonamide
CID 71376957

Frequently Asked Questions

What is the IUPAC name of N-(4-aminobutyl)-N-[2-[3-(4-chlorophenyl)prop-2-enylamino]ethyl]isoquinoline-5-sulfonamide?
The IUPAC name of N-(4-aminobutyl)-N-[2-[3-(4-chlorophenyl)prop-2-enylamino]ethyl]isoquinoline-5-sulfonamide (CID 67862169) is N-(4-aminobutyl)-N-[2-[3-(4-chlorophenyl)prop-2-enylamino]ethyl]isoquinoline-5-sulfonamide.
What is the SMILES notation for N-(4-aminobutyl)-N-[2-[3-(4-chlorophenyl)prop-2-enylamino]ethyl]isoquinoline-5-sulfonamide?
The canonical SMILES for N-(4-aminobutyl)-N-[2-[3-(4-chlorophenyl)prop-2-enylamino]ethyl]isoquinoline-5-sulfonamide is NCCCCN(CCNCC=Cc1ccc(Cl)cc1)S(=O)(=O)c1cccc2cnccc12.
What is the InChIKey of N-(4-aminobutyl)-N-[2-[3-(4-chlorophenyl)prop-2-enylamino]ethyl]isoquinoline-5-sulfonamide?
The InChIKey is SXTQZSHHUVLSNM-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H29ClN4O2S/c25-22-10-8-20(9-11-22)5-4-14-27-16-18-29(17-2-1-13-26)32(30,31)24-7-3-6-21-19-28-15-12-23(21)24/h3-12,15,19,27H,1-2,13-14,16-18,26H2.
What are the key properties of N-(4-aminobutyl)-N-[2-[3-(4-chlorophenyl)prop-2-enylamino]ethyl]isoquinoline-5-sulfonamide?
N-(4-aminobutyl)-N-[2-[3-(4-chlorophenyl)prop-2-enylamino]ethyl]isoquinoline-5-sulfonamide has a molecular weight of 473.04 g/mol, XLogP of 3.92, 12 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-(4-aminobutyl)-N-[2-[3-(4-chlorophenyl)prop-2-enylamino]ethyl]isoquinoline-5-sulfonamide is sourced from PubChem (CID 67862169), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).