N-[4-[5-(methanesulfonamido)-3,4-dihydro-1H-isoquinoline-2-carbonyl]phenyl]-N-methylprop-2-enamide

C21H23N3O4S — CID 166413522

IUPACN-[4-[5-(methanesulfonamido)-3,4-dihydro-1H-isoquinoline-2-carbonyl]phenyl]-N-methylprop-2-enamide
SMILESC=CC(=O)N(C)c1ccc(C(=O)N2CCc3c(cccc3NS(C)(=O)=O)C2)cc1
InChIInChI=1S/C21H23N3O4S/c1-4-20(25)23(2)17-10-8-15(9-11-17)21(26)24-13-12-18-16(14-24)6-5-7-19(18)22-29(3,27)28/h4-11,22H,1,12-14H2,2-3H3
InChIKeyAQVPFLUBNUOAIK-UHFFFAOYSA-N
MW413.50 g/mol
LogP2.41
Rot. Bonds5

About N-[4-[5-(methanesulfonamido)-3,4-dihydro-1H-isoquinoline-2-carbonyl]phenyl]-N-methylprop-2-enamide

N-[4-[5-(methanesulfonamido)-3,4-dihydro-1H-isoquinoline-2-carbonyl]phenyl]-N-methylprop-2-enamide (PubChem CID 166413522) has the molecular formula C21H23N3O4S and a molecular weight of 413.50 g/mol. Its IUPAC name is N-[4-[5-(methanesulfonamido)-3,4-dihydro-1H-isoquinoline-2-carbonyl]phenyl]-N-methylprop-2-enamide.

Molecular Properties

Compound NameN-[4-[5-(methanesulfonamido)-3,4-dihydro-1H-isoquinoline-2-carbonyl]phenyl]-N-methylprop-2-enamide
PubChem CID166413522
Molecular FormulaC21H23N3O4S
Molecular Weight413.50 g/mol
Exact Mass413.14
IUPAC NameN-[4-[5-(methanesulfonamido)-3,4-dihydro-1H-isoquinoline-2-carbonyl]phenyl]-N-methylprop-2-enamide
SMILESC=CC(=O)N(C)c1ccc(C(=O)N2CCc3c(cccc3NS(C)(=O)=O)C2)cc1
InChIInChI=1S/C21H23N3O4S/c1-4-20(25)23(2)17-10-8-15(9-11-17)21(26)24-13-12-18-16(14-24)6-5-7-19(18)22-29(3,27)28/h4-11,22H,1,12-14H2,2-3H3
InChIKeyAQVPFLUBNUOAIK-UHFFFAOYSA-N
XLogP2.41
TPSA86.79 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500413.50
LogP ≤ 52.41
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Related Compounds

N-methyl-N-[4-[8-(trifluoromethyl)-3,4-dihydro-1H-isoquinoline-2-carbonyl]phenyl]prop-2-enamide
CID 166414223
N-[4-(3,4-dihydro-1H-isoquinoline-2-carbonyl)phenyl]methanesulfonamide
CID 2977810
N-[4-(7-fluoro-3,5-dihydro-2H-1,4-benzoxazepine-4-carbonyl)phenyl]-N-methylprop-2-enamide
CID 166413474
N-[4-[(3aR,6aS)-2-acetyl-1,3,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrole-5-carbonyl]phenyl]-N-methylprop-2-enamide
CID 167884693
4-(3,4-dihydro-1H-isoquinoline-2-carbonyl)-N,N-dimethylbenzenesulfonamide
CID 1428300
N-[1-[4-[methyl(prop-2-enoyl)amino]benzoyl]piperidin-4-yl]morpholine-4-carboxamide
CID 166413444
N-[[4-(5-hydroxy-3,4-dihydro-1H-isoquinoline-2-carbonyl)phenyl]methyl]prop-2-enamide
CID 166411176
N-[2-(5-acetyl-2-cyanophenyl)-3,4-dihydro-1H-isoquinolin-5-yl]methanesulfonamide
CID 133456920
N-methyl-N-[4-[4-(4-methylpentanoyl)piperazine-1-carbonyl]phenyl]prop-2-enamide
CID 166413857
N-[4-(8-acetamido-3,4-dihydro-1H-isoquinoline-2-carbonyl)phenyl]prop-2-enamide
CID 166411781
N-[2-(6-methylpyridine-3-carbonyl)-3,4-dihydro-1H-isoquinolin-5-yl]acetamide
CID 146085199
4-chloro-N-[4-(3,4-dihydro-1H-isoquinoline-2-carbonyl)phenyl]-N-methylbenzenesulfonamide
CID 2228314

Frequently Asked Questions

What is the IUPAC name of N-[4-[5-(methanesulfonamido)-3,4-dihydro-1H-isoquinoline-2-carbonyl]phenyl]-N-methylprop-2-enamide?
The IUPAC name of N-[4-[5-(methanesulfonamido)-3,4-dihydro-1H-isoquinoline-2-carbonyl]phenyl]-N-methylprop-2-enamide (CID 166413522) is N-[4-[5-(methanesulfonamido)-3,4-dihydro-1H-isoquinoline-2-carbonyl]phenyl]-N-methylprop-2-enamide.
What is the SMILES notation for N-[4-[5-(methanesulfonamido)-3,4-dihydro-1H-isoquinoline-2-carbonyl]phenyl]-N-methylprop-2-enamide?
The canonical SMILES for N-[4-[5-(methanesulfonamido)-3,4-dihydro-1H-isoquinoline-2-carbonyl]phenyl]-N-methylprop-2-enamide is C=CC(=O)N(C)c1ccc(C(=O)N2CCc3c(cccc3NS(C)(=O)=O)C2)cc1.
What is the InChIKey of N-[4-[5-(methanesulfonamido)-3,4-dihydro-1H-isoquinoline-2-carbonyl]phenyl]-N-methylprop-2-enamide?
The InChIKey is AQVPFLUBNUOAIK-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H23N3O4S/c1-4-20(25)23(2)17-10-8-15(9-11-17)21(26)24-13-12-18-16(14-24)6-5-7-19(18)22-29(3,27)28/h4-11,22H,1,12-14H2,2-3H3.
What are the key properties of N-[4-[5-(methanesulfonamido)-3,4-dihydro-1H-isoquinoline-2-carbonyl]phenyl]-N-methylprop-2-enamide?
N-[4-[5-(methanesulfonamido)-3,4-dihydro-1H-isoquinoline-2-carbonyl]phenyl]-N-methylprop-2-enamide has a molecular weight of 413.50 g/mol, XLogP of 2.41, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-[4-[5-(methanesulfonamido)-3,4-dihydro-1H-isoquinoline-2-carbonyl]phenyl]-N-methylprop-2-enamide is sourced from PubChem (CID 166413522), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).