N-[1-[4-(3,4-dihydro-1H-isoquinoline-2-carbonyl)phenyl]sulfonylpiperidin-4-yl]prop-2-enamide

C24H27N3O4S — CID 71458416

IUPACN-[1-[4-(3,4-dihydro-1H-isoquinoline-2-carbonyl)phenyl]sulfonylpiperidin-4-yl]prop-2-enamide
SMILESC=CC(=O)NC1CCN(S(=O)(=O)c2ccc(C(=O)N3CCc4ccccc4C3)cc2)CC1
InChIInChI=1S/C24H27N3O4S/c1-2-23(28)25-21-12-15-27(16-13-21)32(30,31)22-9-7-19(8-10-22)24(29)26-14-11-18-5-3-4-6-20(18)17-26/h2-10,21H,1,11-17H2,(H,25,28)
InChIKeySSNIDUFYHZGLHP-UHFFFAOYSA-N
MW453.56 g/mol
LogP2.34
Rot. Bonds5

About N-[1-[4-(3,4-dihydro-1H-isoquinoline-2-carbonyl)phenyl]sulfonylpiperidin-4-yl]prop-2-enamide

N-[1-[4-(3,4-dihydro-1H-isoquinoline-2-carbonyl)phenyl]sulfonylpiperidin-4-yl]prop-2-enamide (PubChem CID 71458416) has the molecular formula C24H27N3O4S and a molecular weight of 453.56 g/mol. Its IUPAC name is N-[1-[4-(3,4-dihydro-1H-isoquinoline-2-carbonyl)phenyl]sulfonylpiperidin-4-yl]prop-2-enamide.

Molecular Properties

Compound NameN-[1-[4-(3,4-dihydro-1H-isoquinoline-2-carbonyl)phenyl]sulfonylpiperidin-4-yl]prop-2-enamide
PubChem CID71458416
Molecular FormulaC24H27N3O4S
Molecular Weight453.56 g/mol
Exact Mass453.17
IUPAC NameN-[1-[4-(3,4-dihydro-1H-isoquinoline-2-carbonyl)phenyl]sulfonylpiperidin-4-yl]prop-2-enamide
SMILESC=CC(=O)NC1CCN(S(=O)(=O)c2ccc(C(=O)N3CCc4ccccc4C3)cc2)CC1
InChIInChI=1S/C24H27N3O4S/c1-2-23(28)25-21-12-15-27(16-13-21)32(30,31)22-9-7-19(8-10-22)24(29)26-14-11-18-5-3-4-6-20(18)17-26/h2-10,21H,1,11-17H2,(H,25,28)
InChIKeySSNIDUFYHZGLHP-UHFFFAOYSA-N
XLogP2.34
TPSA86.79 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500453.56
LogP ≤ 52.34
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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Frequently Asked Questions

What is the IUPAC name of N-[1-[4-(3,4-dihydro-1H-isoquinoline-2-carbonyl)phenyl]sulfonylpiperidin-4-yl]prop-2-enamide?
The IUPAC name of N-[1-[4-(3,4-dihydro-1H-isoquinoline-2-carbonyl)phenyl]sulfonylpiperidin-4-yl]prop-2-enamide (CID 71458416) is N-[1-[4-(3,4-dihydro-1H-isoquinoline-2-carbonyl)phenyl]sulfonylpiperidin-4-yl]prop-2-enamide.
What is the SMILES notation for N-[1-[4-(3,4-dihydro-1H-isoquinoline-2-carbonyl)phenyl]sulfonylpiperidin-4-yl]prop-2-enamide?
The canonical SMILES for N-[1-[4-(3,4-dihydro-1H-isoquinoline-2-carbonyl)phenyl]sulfonylpiperidin-4-yl]prop-2-enamide is C=CC(=O)NC1CCN(S(=O)(=O)c2ccc(C(=O)N3CCc4ccccc4C3)cc2)CC1.
What is the InChIKey of N-[1-[4-(3,4-dihydro-1H-isoquinoline-2-carbonyl)phenyl]sulfonylpiperidin-4-yl]prop-2-enamide?
The InChIKey is SSNIDUFYHZGLHP-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H27N3O4S/c1-2-23(28)25-21-12-15-27(16-13-21)32(30,31)22-9-7-19(8-10-22)24(29)26-14-11-18-5-3-4-6-20(18)17-26/h2-10,21H,1,11-17H2,(H,25,28).
What are the key properties of N-[1-[4-(3,4-dihydro-1H-isoquinoline-2-carbonyl)phenyl]sulfonylpiperidin-4-yl]prop-2-enamide?
N-[1-[4-(3,4-dihydro-1H-isoquinoline-2-carbonyl)phenyl]sulfonylpiperidin-4-yl]prop-2-enamide has a molecular weight of 453.56 g/mol, XLogP of 2.34, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-[1-[4-(3,4-dihydro-1H-isoquinoline-2-carbonyl)phenyl]sulfonylpiperidin-4-yl]prop-2-enamide is sourced from PubChem (CID 71458416), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).