N-[4-(3,4-dihydro-1H-isoquinolin-2-yl)-4-oxobutyl]thiophene-2-sulfonamide

C17H20N2O3S2 — CID 3235985

IUPACN-[4-(3,4-dihydro-1H-isoquinolin-2-yl)-4-oxobutyl]thiophene-2-sulfonamide
SMILESO=C(CCCNS(=O)(=O)c1cccs1)N1CCc2ccccc2C1
InChIInChI=1S/C17H20N2O3S2/c20-16(19-11-9-14-5-1-2-6-15(14)13-19)7-3-10-18-24(21,22)17-8-4-12-23-17/h1-2,4-6,8,12,18H,3,7,9-11,13H2
InChIKeyDYRPIKHJZQITKM-UHFFFAOYSA-N
MW364.49 g/mol
LogP2.39
Rot. Bonds6

About N-[4-(3,4-dihydro-1H-isoquinolin-2-yl)-4-oxobutyl]thiophene-2-sulfonamide

N-[4-(3,4-dihydro-1H-isoquinolin-2-yl)-4-oxobutyl]thiophene-2-sulfonamide (PubChem CID 3235985) has the molecular formula C17H20N2O3S2 and a molecular weight of 364.49 g/mol. Its IUPAC name is N-[4-(3,4-dihydro-1H-isoquinolin-2-yl)-4-oxobutyl]thiophene-2-sulfonamide.

Molecular Properties

Compound NameN-[4-(3,4-dihydro-1H-isoquinolin-2-yl)-4-oxobutyl]thiophene-2-sulfonamide
PubChem CID3235985
Molecular FormulaC17H20N2O3S2
Molecular Weight364.49 g/mol
Exact Mass364.09
IUPAC NameN-[4-(3,4-dihydro-1H-isoquinolin-2-yl)-4-oxobutyl]thiophene-2-sulfonamide
SMILESO=C(CCCNS(=O)(=O)c1cccs1)N1CCc2ccccc2C1
InChIInChI=1S/C17H20N2O3S2/c20-16(19-11-9-14-5-1-2-6-15(14)13-19)7-3-10-18-24(21,22)17-8-4-12-23-17/h1-2,4-6,8,12,18H,3,7,9-11,13H2
InChIKeyDYRPIKHJZQITKM-UHFFFAOYSA-N
XLogP2.39
TPSA66.48 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500364.49
LogP ≤ 52.39
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

2-(2-Thienylsulfonyl)-1,2,3,4-tetrahydro-3-isoquinolinecarboxamide
CID 2938689
4-(3,4-dihydroisoquinolin-2(1H)-ylsulfonyl)thiophene-2-carboxamide
CID 6486036
2-{[1-(Thien-2-ylsulfonyl)piperidin-3-yl]carbonyl}-1,2,3,4-tetrahydroisoquinoline
CID 3236597
N-[(4-methylphenyl)methyl]-4-[(thiophene-2-sulfonamido)methyl]cyclohexane-1-carboxamide
CID 5322912
N-benzyl-4-[(thiophen-2-ylsulfonylamino)methyl]cyclohexane-1-carboxamide
CID 5322919
N~1~-benzyl-N~1~-methyl-N~2~-(thien-2-ylsulfonyl)valinamide
CID 6619218
N-(2-chlorobenzyl)-1-(thiophen-2-ylsulfonyl)piperidine-4-carboxamide
CID 22427303
[(1S,2R)-2-(aminomethyl)-1-thiophen-3-ylcyclopropyl]-(3,4-dihydro-1H-isoquinolin-2-yl)methanone
CID 44448357
N-(2-phenylethyl)-4-[(thien-2-ylsulfonyl)amino]butanamide
CID 16194039
N-(2-phenylethyl)-1-thiophen-2-ylsulfonylpiperidine-3-carboxamide
CID 5308267
Azepan-1-yl-[2-(thiophene-2-sulfonyl)-1,2,3,4-tetrahydro-isoquinolin-3-yl]-methanone
CID 647556
3,4-dihydro-1H-isoquinolin-2-yl-[1-(2-thienylsulfonyl)-4-piperidyl]methanone
CID 1190351

Frequently Asked Questions

What is the IUPAC name of N-[4-(3,4-dihydro-1H-isoquinolin-2-yl)-4-oxobutyl]thiophene-2-sulfonamide?
The IUPAC name of N-[4-(3,4-dihydro-1H-isoquinolin-2-yl)-4-oxobutyl]thiophene-2-sulfonamide (CID 3235985) is N-[4-(3,4-dihydro-1H-isoquinolin-2-yl)-4-oxobutyl]thiophene-2-sulfonamide.
What is the SMILES notation for N-[4-(3,4-dihydro-1H-isoquinolin-2-yl)-4-oxobutyl]thiophene-2-sulfonamide?
The canonical SMILES for N-[4-(3,4-dihydro-1H-isoquinolin-2-yl)-4-oxobutyl]thiophene-2-sulfonamide is O=C(CCCNS(=O)(=O)c1cccs1)N1CCc2ccccc2C1.
What is the InChIKey of N-[4-(3,4-dihydro-1H-isoquinolin-2-yl)-4-oxobutyl]thiophene-2-sulfonamide?
The InChIKey is DYRPIKHJZQITKM-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H20N2O3S2/c20-16(19-11-9-14-5-1-2-6-15(14)13-19)7-3-10-18-24(21,22)17-8-4-12-23-17/h1-2,4-6,8,12,18H,3,7,9-11,13H2.
What are the key properties of N-[4-(3,4-dihydro-1H-isoquinolin-2-yl)-4-oxobutyl]thiophene-2-sulfonamide?
N-[4-(3,4-dihydro-1H-isoquinolin-2-yl)-4-oxobutyl]thiophene-2-sulfonamide has a molecular weight of 364.49 g/mol, XLogP of 2.39, 6 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-[4-(3,4-dihydro-1H-isoquinolin-2-yl)-4-oxobutyl]thiophene-2-sulfonamide is sourced from PubChem (CID 3235985), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).