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

C20H18ClN3O2S — CID 15009071

IUPACN-[2-[3-(4-chlorophenyl)prop-2-ynylamino]ethyl]isoquinoline-5-sulfonamide
SMILESO=S(=O)(NCCNCC#Cc1ccc(Cl)cc1)c1cccc2cnccc12
InChIInChI=1S/C20H18ClN3O2S/c21-18-8-6-16(7-9-18)3-2-11-22-13-14-24-27(25,26)20-5-1-4-17-15-23-12-10-19(17)20/h1,4-10,12,15,22,24H,11,13-14H2
InChIKeyCHNOMFLAQJEVIE-UHFFFAOYSA-N
MW399.90 g/mol
LogP2.81
Rot. Bonds6

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

N-[2-[3-(4-chlorophenyl)prop-2-ynylamino]ethyl]isoquinoline-5-sulfonamide (PubChem CID 15009071) has the molecular formula C20H18ClN3O2S and a molecular weight of 399.90 g/mol. Its IUPAC name is N-[2-[3-(4-chlorophenyl)prop-2-ynylamino]ethyl]isoquinoline-5-sulfonamide.

Molecular Properties

Compound NameN-[2-[3-(4-chlorophenyl)prop-2-ynylamino]ethyl]isoquinoline-5-sulfonamide
PubChem CID15009071
Molecular FormulaC20H18ClN3O2S
Molecular Weight399.90 g/mol
Exact Mass399.08
IUPAC NameN-[2-[3-(4-chlorophenyl)prop-2-ynylamino]ethyl]isoquinoline-5-sulfonamide
SMILESO=S(=O)(NCCNCC#Cc1ccc(Cl)cc1)c1cccc2cnccc12
InChIInChI=1S/C20H18ClN3O2S/c21-18-8-6-16(7-9-18)3-2-11-22-13-14-24-27(25,26)20-5-1-4-17-15-23-12-10-19(17)20/h1,4-10,12,15,22,24H,11,13-14H2
InChIKeyCHNOMFLAQJEVIE-UHFFFAOYSA-N
XLogP2.81
TPSA71.09 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500399.90
LogP ≤ 52.81
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

N-[2-[2-(4-chloro-N-methylanilino)ethylamino]ethyl]isoquinoline-5-sulfonamide;oxalic acid
CID 157485262
N-(3-aminopropyl)isoquinoline-5-sulfonamide
CID 14326791
N-(3-cyanopropyl)isoquinoline-5-sulfonamide
CID 55102562
N-(3-hydroxybutyl)isoquinoline-5-sulfonamide
CID 64910604
N-[2-(2-chloroethoxy)ethyl]isoquinoline-5-sulfonamide
CID 65033740
N-hex-5-ynylisoquinoline-5-sulfonamide
CID 103756893
N-[2-(3-naphthalen-1-ylprop-2-enylamino)ethyl]isoquinoline-5-sulfonamide
CID 54425240
N-(3-chloro-4-methoxybutyl)isoquinoline-5-sulfonamide
CID 106245479
N-[2-[2-[(4-methoxyphenyl)methoxy]ethylamino]ethyl]isoquinoline-5-sulfonamide
CID 11177495
N-[3-(2-aminoethoxy)propyl]isoquinoline-5-sulfonamide
CID 106308158
N-[2-[[2-methyl-3-(3,4,5-trimethoxyphenyl)prop-2-enyl]amino]ethyl]isoquinoline-5-sulfonamide
CID 57202541
N-[2-(2-bromoethoxy)ethyl]isoquinoline-5-sulfonamide
CID 114295991

Frequently Asked Questions

What is the IUPAC name of N-[2-[3-(4-chlorophenyl)prop-2-ynylamino]ethyl]isoquinoline-5-sulfonamide?
The IUPAC name of N-[2-[3-(4-chlorophenyl)prop-2-ynylamino]ethyl]isoquinoline-5-sulfonamide (CID 15009071) is N-[2-[3-(4-chlorophenyl)prop-2-ynylamino]ethyl]isoquinoline-5-sulfonamide.
What is the SMILES notation for N-[2-[3-(4-chlorophenyl)prop-2-ynylamino]ethyl]isoquinoline-5-sulfonamide?
The canonical SMILES for N-[2-[3-(4-chlorophenyl)prop-2-ynylamino]ethyl]isoquinoline-5-sulfonamide is O=S(=O)(NCCNCC#Cc1ccc(Cl)cc1)c1cccc2cnccc12.
What is the InChIKey of N-[2-[3-(4-chlorophenyl)prop-2-ynylamino]ethyl]isoquinoline-5-sulfonamide?
The InChIKey is CHNOMFLAQJEVIE-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H18ClN3O2S/c21-18-8-6-16(7-9-18)3-2-11-22-13-14-24-27(25,26)20-5-1-4-17-15-23-12-10-19(17)20/h1,4-10,12,15,22,24H,11,13-14H2.
What are the key properties of N-[2-[3-(4-chlorophenyl)prop-2-ynylamino]ethyl]isoquinoline-5-sulfonamide?
N-[2-[3-(4-chlorophenyl)prop-2-ynylamino]ethyl]isoquinoline-5-sulfonamide has a molecular weight of 399.90 g/mol, XLogP of 2.81, 6 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-[2-[3-(4-chlorophenyl)prop-2-ynylamino]ethyl]isoquinoline-5-sulfonamide is sourced from PubChem (CID 15009071), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).