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

C43H46BrClN6O4S2 — CID 10485890

IUPACN-[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
SMILESCC(/C=C/c1ccc(Cl)cc1)NCCNS(=O)(=O)c1cccc2cnccc12.CCN(C/C=C/c1ccc(Br)cc1)CCNS(=O)(=O)c1cccc2cnccc12
InChIInChI=1S/C22H24BrN3O2S.C21H22ClN3O2S/c1-2-26(15-4-5-18-8-10-20(23)11-9-18)16-14-25-29(27,28)22-7-3-6-19-17-24-13-12-21(19)22;1-16(5-6-17-7-9-19(22)10-8-17)24-13-14-25-28(26,27)21-4-2-3-18-15-23-12-11-20(18)21/h3-13,17,25H,2,14-16H2,1H3;2-12,15-16,24-25H,13-14H2,1H3/b5-4+;6-5+
InChIKeyCVBIFWLWMZJUID-QZCXOIPKSA-N
MW890.37 g/mol
LogP8.17
Rot. Bonds17

About 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

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 (PubChem CID 10485890) has the molecular formula C43H46BrClN6O4S2 and a molecular weight of 890.37 g/mol. Its IUPAC name is 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.

Molecular Properties

Compound NameN-[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
PubChem CID10485890
Molecular FormulaC43H46BrClN6O4S2
Molecular Weight890.37 g/mol
Exact Mass888.19
IUPAC NameN-[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
SMILESCC(/C=C/c1ccc(Cl)cc1)NCCNS(=O)(=O)c1cccc2cnccc12.CCN(C/C=C/c1ccc(Br)cc1)CCNS(=O)(=O)c1cccc2cnccc12
InChIInChI=1S/C22H24BrN3O2S.C21H22ClN3O2S/c1-2-26(15-4-5-18-8-10-20(23)11-9-18)16-14-25-29(27,28)22-7-3-6-19-17-24-13-12-21(19)22;1-16(5-6-17-7-9-19(22)10-8-17)24-13-14-25-28(26,27)21-4-2-3-18-15-23-12-11-20(18)21/h3-13,17,25H,2,14-16H2,1H3;2-12,15-16,24-25H,13-14H2,1H3/b5-4+;6-5+
InChIKeyCVBIFWLWMZJUID-QZCXOIPKSA-N
XLogP8.17
TPSA133.39 Ų
H-Bond Donors3
H-Bond Acceptors8
Rotatable Bonds17
Heavy Atoms57
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500890.37
LogP ≤ 58.17
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

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

Analyze 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 with MolForge

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Related Compounds

N-[2-[4-[4-(hydroxymethyl)phenyl]but-3-en-2-ylamino]ethyl]isoquinoline-5-sulfonamide
CID 67860246
N-[2-[[(E)-3-(4-bromophenyl)prop-2-enyl]amino]ethyl]isoquinoline-5-sulfonamide;dihydrobromide
CID 68606940
N-[2-[[(E)-3-(4-chlorophenyl)prop-2-enyl]amino]ethyl]-N-[2-(dimethylamino)ethyl]isoquinoline-5-sulfonamide
CID 67896515
N-(4-aminobutyl)-N-[2-[3-(4-chlorophenyl)prop-2-enylamino]ethyl]isoquinoline-5-sulfonamide
CID 67862169
N-[2-[3-(4-chlorophenyl)prop-2-ynylamino]ethyl]isoquinoline-5-sulfonamide
CID 15009071
N-[2-[2-(4-chloro-N-methylanilino)ethylamino]ethyl]isoquinoline-5-sulfonamide;oxalic acid
CID 157485262
N-(3-hydroxybutyl)isoquinoline-5-sulfonamide
CID 64910604
N-[2-[5-[4-(trifluoromethyl)phenyl]penta-2,4-dienylamino]ethyl]isoquinoline-5-sulfonamide
CID 54008955
2-amino-N-[2-(isoquinolin-5-ylsulfonylamino)ethyl]-N-propylacetamide
CID 71132062
N-[2-(3-naphthalen-1-ylprop-2-enylamino)ethyl]isoquinoline-5-sulfonamide
CID 54425240
N-(3-aminopropyl)isoquinoline-5-sulfonamide
CID 14326791
N-[2-[2-[(6-chloronaphthalen-1-yl)amino]ethyl-ethylamino]ethyl]pyridine-3-sulfonamide
CID 58152636

Frequently Asked Questions

What is the IUPAC name of 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?
The IUPAC name of 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) is 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.
What is the SMILES notation for 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?
The canonical SMILES for 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 is CC(/C=C/c1ccc(Cl)cc1)NCCNS(=O)(=O)c1cccc2cnccc12.CCN(C/C=C/c1ccc(Br)cc1)CCNS(=O)(=O)c1cccc2cnccc12.
What is the InChIKey of 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?
The InChIKey is CVBIFWLWMZJUID-QZCXOIPKSA-N. The full InChI is InChI=1S/C22H24BrN3O2S.C21H22ClN3O2S/c1-2-26(15-4-5-18-8-10-20(23)11-9-18)16-14-25-29(27,28)22-7-3-6-19-17-24-13-12-21(19)22;1-16(5-6-17-7-9-19(22)10-8-17)24-13-14-25-28(26,27)21-4-2-3-18-15-23-12-11-20(18)21/h3-13,17,25H,2,14-16H2,1H3;2-12,15-16,24-25H,13-14H2,1H3/b5-4+;6-5+.
What are the key properties of 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?
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 has a molecular weight of 890.37 g/mol, XLogP of 8.17, 17 rotatable bonds, 3 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 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 is sourced from PubChem (CID 10485890), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).