N-phenyl-2-[4-(3-piperidin-1-ylpropoxy)benzoyl]-3,4-dihydro-1H-isoquinoline-5-sulfonamide

C30H35N3O4S — CID 10030044

IUPACN-phenyl-2-[4-(3-piperidin-1-ylpropoxy)benzoyl]-3,4-dihydro-1H-isoquinoline-5-sulfonamide
SMILESO=C(c1ccc(OCCCN2CCCCC2)cc1)N1CCc2c(cccc2S(=O)(=O)Nc2ccccc2)C1
InChIInChI=1S/C30H35N3O4S/c34-30(24-13-15-27(16-14-24)37-22-8-20-32-18-5-2-6-19-32)33-21-17-28-25(23-33)9-7-12-29(28)38(35,36)31-26-10-3-1-4-11-26/h1,3-4,7,9-16,31H,2,5-6,8,17-23H2
InChIKeyFOTZHQPRTTVYGP-UHFFFAOYSA-N
MW533.69 g/mol
LogP4.94
Rot. Bonds9

About N-phenyl-2-[4-(3-piperidin-1-ylpropoxy)benzoyl]-3,4-dihydro-1H-isoquinoline-5-sulfonamide

N-phenyl-2-[4-(3-piperidin-1-ylpropoxy)benzoyl]-3,4-dihydro-1H-isoquinoline-5-sulfonamide (PubChem CID 10030044) has the molecular formula C30H35N3O4S and a molecular weight of 533.69 g/mol. Its IUPAC name is N-phenyl-2-[4-(3-piperidin-1-ylpropoxy)benzoyl]-3,4-dihydro-1H-isoquinoline-5-sulfonamide.

Molecular Properties

Compound NameN-phenyl-2-[4-(3-piperidin-1-ylpropoxy)benzoyl]-3,4-dihydro-1H-isoquinoline-5-sulfonamide
PubChem CID10030044
Molecular FormulaC30H35N3O4S
Molecular Weight533.69 g/mol
Exact Mass533.23
IUPAC NameN-phenyl-2-[4-(3-piperidin-1-ylpropoxy)benzoyl]-3,4-dihydro-1H-isoquinoline-5-sulfonamide
SMILESO=C(c1ccc(OCCCN2CCCCC2)cc1)N1CCc2c(cccc2S(=O)(=O)Nc2ccccc2)C1
InChIInChI=1S/C30H35N3O4S/c34-30(24-13-15-27(16-14-24)37-22-8-20-32-18-5-2-6-19-32)33-21-17-28-25(23-33)9-7-12-29(28)38(35,36)31-26-10-3-1-4-11-26/h1,3-4,7,9-16,31H,2,5-6,8,17-23H2
InChIKeyFOTZHQPRTTVYGP-UHFFFAOYSA-N
XLogP4.94
TPSA78.95 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds9
Heavy Atoms38
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500533.69
LogP ≤ 54.94
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

(4-fluoro-1,3-dihydroisoindol-2-yl)-[4-(3-piperidin-1-ylpropoxy)phenyl]methanone
CID 10091307
3,4-dihydro-2H-quinolin-1-yl-[4-(3-piperidin-1-ylpropoxy)phenyl]methanone
CID 10362298
4-[2-(3,4-dihydro-1H-isoquinolin-2-yl)-2-oxoethoxy]-N-phenylbenzenesulfonamide
CID 25250347
(7-methylsulfonyl-1,2,4,5-tetrahydro-3-benzazepin-3-yl)-[4-(3-piperidin-1-ylpropoxy)phenyl]methanone;hydrochloride
CID 68963945
[4-(3-piperidin-1-ylpropoxy)phenyl]-(5,6,8,9-tetrahydro-[1,3]dioxolo[4,5-h][3]benzazepin-7-yl)methanone
CID 10048663
[4-[3-(4-methylpiperazin-1-yl)propoxy]phenyl]-pyrrolidin-1-ylmethanone;1-methylpyrrolidine
CID 142171815
1-[10-[3-(3-pyrrolidin-1-ylpropoxy)benzoyl]-2,10-diazabicyclo[10.4.0]hexadeca-1(16),12,14-trien-2-yl]ethanone
CID 110063770
N-[4-(3,4-dihydro-1H-isoquinoline-2-carbonyl)phenyl]-4-methylbenzenesulfonamide
CID 2975267
1-[4-(3-piperidin-1-ylpropoxy)phenyl]-4-[4-(pyrrolidine-1-carbonyl)benzoyl]piperazin-2-one
CID 59840170
4-(3-pyrrolidin-1-ylpropoxy)benzamide
CID 91431700
4-(6,7-dihydro-4H-thieno[3,2-c]pyridine-5-carbonyl)-N-phenylbenzenesulfonamide
CID 41265423
(5-methylfuran-2-yl)-[6-(3-piperidin-1-ylpropoxy)-3,4-dihydro-1H-isoquinolin-2-yl]methanone
CID 59640618

Frequently Asked Questions

What is the IUPAC name of N-phenyl-2-[4-(3-piperidin-1-ylpropoxy)benzoyl]-3,4-dihydro-1H-isoquinoline-5-sulfonamide?
The IUPAC name of N-phenyl-2-[4-(3-piperidin-1-ylpropoxy)benzoyl]-3,4-dihydro-1H-isoquinoline-5-sulfonamide (CID 10030044) is N-phenyl-2-[4-(3-piperidin-1-ylpropoxy)benzoyl]-3,4-dihydro-1H-isoquinoline-5-sulfonamide.
What is the SMILES notation for N-phenyl-2-[4-(3-piperidin-1-ylpropoxy)benzoyl]-3,4-dihydro-1H-isoquinoline-5-sulfonamide?
The canonical SMILES for N-phenyl-2-[4-(3-piperidin-1-ylpropoxy)benzoyl]-3,4-dihydro-1H-isoquinoline-5-sulfonamide is O=C(c1ccc(OCCCN2CCCCC2)cc1)N1CCc2c(cccc2S(=O)(=O)Nc2ccccc2)C1.
What is the InChIKey of N-phenyl-2-[4-(3-piperidin-1-ylpropoxy)benzoyl]-3,4-dihydro-1H-isoquinoline-5-sulfonamide?
The InChIKey is FOTZHQPRTTVYGP-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H35N3O4S/c34-30(24-13-15-27(16-14-24)37-22-8-20-32-18-5-2-6-19-32)33-21-17-28-25(23-33)9-7-12-29(28)38(35,36)31-26-10-3-1-4-11-26/h1,3-4,7,9-16,31H,2,5-6,8,17-23H2.
What are the key properties of N-phenyl-2-[4-(3-piperidin-1-ylpropoxy)benzoyl]-3,4-dihydro-1H-isoquinoline-5-sulfonamide?
N-phenyl-2-[4-(3-piperidin-1-ylpropoxy)benzoyl]-3,4-dihydro-1H-isoquinoline-5-sulfonamide has a molecular weight of 533.69 g/mol, XLogP of 4.94, 9 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-phenyl-2-[4-(3-piperidin-1-ylpropoxy)benzoyl]-3,4-dihydro-1H-isoquinoline-5-sulfonamide is sourced from PubChem (CID 10030044), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).