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

C25H29N3O4S — CID 89237097

IUPACN-[[1-[4-(3,4-dihydro-1H-isoquinoline-2-carbonyl)phenyl]sulfonylpiperidin-4-yl]methyl]prop-2-enamide
SMILESC=CC(=O)NCC1CCN(S(=O)(=O)c2ccc(C(=O)N3CCc4ccccc4C3)cc2)CC1
InChIInChI=1S/C25H29N3O4S/c1-2-24(29)26-17-19-11-15-28(16-12-19)33(31,32)23-9-7-21(8-10-23)25(30)27-14-13-20-5-3-4-6-22(20)18-27/h2-10,19H,1,11-18H2,(H,26,29)
InChIKeyDNEWIBUEFDMBEE-UHFFFAOYSA-N
MW467.59 g/mol
LogP2.59
Rot. Bonds6

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

N-[[1-[4-(3,4-dihydro-1H-isoquinoline-2-carbonyl)phenyl]sulfonylpiperidin-4-yl]methyl]prop-2-enamide (PubChem CID 89237097) has the molecular formula C25H29N3O4S and a molecular weight of 467.59 g/mol. Its IUPAC name is N-[[1-[4-(3,4-dihydro-1H-isoquinoline-2-carbonyl)phenyl]sulfonylpiperidin-4-yl]methyl]prop-2-enamide.

Molecular Properties

Compound NameN-[[1-[4-(3,4-dihydro-1H-isoquinoline-2-carbonyl)phenyl]sulfonylpiperidin-4-yl]methyl]prop-2-enamide
PubChem CID89237097
Molecular FormulaC25H29N3O4S
Molecular Weight467.59 g/mol
Exact Mass467.19
IUPAC NameN-[[1-[4-(3,4-dihydro-1H-isoquinoline-2-carbonyl)phenyl]sulfonylpiperidin-4-yl]methyl]prop-2-enamide
SMILESC=CC(=O)NCC1CCN(S(=O)(=O)c2ccc(C(=O)N3CCc4ccccc4C3)cc2)CC1
InChIInChI=1S/C25H29N3O4S/c1-2-24(29)26-17-19-11-15-28(16-12-19)33(31,32)23-9-7-21(8-10-23)25(30)27-14-13-20-5-3-4-6-22(20)18-27/h2-10,19H,1,11-18H2,(H,26,29)
InChIKeyDNEWIBUEFDMBEE-UHFFFAOYSA-N
XLogP2.59
TPSA86.79 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500467.59
LogP ≤ 52.59
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-[1-[4-(3,4-dihydro-1H-isoquinoline-2-carbonyl)phenyl]sulfonyl-2-methylpiperidin-4-yl]prop-2-enamide
CID 89237304
N-(naphthalen-1-ylmethyl)-4-[4-[(prop-2-enoylamino)methyl]piperidin-1-yl]sulfonylbenzamide
CID 89237476
3,4-dihydro-1H-isoquinolin-2-yl-[4-[(3R,5R)-3,5-dimethylpiperidin-1-yl]sulfonylphenyl]methanone
CID 51415840
N-[2-(4,4-difluoropiperidin-1-yl)ethyl]-4-[4-[(prop-2-enoylamino)methyl]piperidin-1-yl]sulfonylbenzamide
CID 89236254
N-[4-[4-[(prop-2-enoylamino)methyl]piperidin-1-yl]sulfonylphenyl]cyclopropanecarboxamide
CID 89236264
N-[[1-(4-pyridin-2-yloxyphenyl)sulfonylpiperidin-4-yl]methyl]prop-2-enamide
CID 89236736
[4-(2,3-dihydroindol-1-ylsulfonyl)phenyl]-(3,4-dihydro-1H-isoquinolin-2-yl)methanone
CID 1169483
4-(3,4-dihydro-1H-isoquinoline-2-carbonyl)-N,N-dimethylbenzenesulfonamide
CID 1428300
4-(3,4-dihydro-1H-isoquinoline-2-carbonyl)-N-methoxybenzenesulfonamide
CID 51080783
N-[[1-(5-phenylthiophen-2-yl)sulfonylpiperidin-4-yl]methyl]prop-2-enamide
CID 89238501
benzyl N-[[1-[4-(prop-2-enoylamino)phenyl]sulfonylpiperidin-4-yl]methyl]carbamate
CID 52939774
N-(cyclopropylmethyl)-4-[3-(prop-2-enoylamino)azetidin-1-yl]sulfonylbenzamide
CID 89239091

Frequently Asked Questions

What is the IUPAC name of N-[[1-[4-(3,4-dihydro-1H-isoquinoline-2-carbonyl)phenyl]sulfonylpiperidin-4-yl]methyl]prop-2-enamide?
The IUPAC name of N-[[1-[4-(3,4-dihydro-1H-isoquinoline-2-carbonyl)phenyl]sulfonylpiperidin-4-yl]methyl]prop-2-enamide (CID 89237097) is N-[[1-[4-(3,4-dihydro-1H-isoquinoline-2-carbonyl)phenyl]sulfonylpiperidin-4-yl]methyl]prop-2-enamide.
What is the SMILES notation for N-[[1-[4-(3,4-dihydro-1H-isoquinoline-2-carbonyl)phenyl]sulfonylpiperidin-4-yl]methyl]prop-2-enamide?
The canonical SMILES for N-[[1-[4-(3,4-dihydro-1H-isoquinoline-2-carbonyl)phenyl]sulfonylpiperidin-4-yl]methyl]prop-2-enamide is C=CC(=O)NCC1CCN(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]methyl]prop-2-enamide?
The InChIKey is DNEWIBUEFDMBEE-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H29N3O4S/c1-2-24(29)26-17-19-11-15-28(16-12-19)33(31,32)23-9-7-21(8-10-23)25(30)27-14-13-20-5-3-4-6-22(20)18-27/h2-10,19H,1,11-18H2,(H,26,29).
What are the key properties of N-[[1-[4-(3,4-dihydro-1H-isoquinoline-2-carbonyl)phenyl]sulfonylpiperidin-4-yl]methyl]prop-2-enamide?
N-[[1-[4-(3,4-dihydro-1H-isoquinoline-2-carbonyl)phenyl]sulfonylpiperidin-4-yl]methyl]prop-2-enamide has a molecular weight of 467.59 g/mol, XLogP of 2.59, 6 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]methyl]prop-2-enamide is sourced from PubChem (CID 89237097), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).