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

C16H18N2O3S2 — CID 3235719

IUPACN-[3-(3,4-dihydro-1H-isoquinolin-2-yl)-3-oxopropyl]thiophene-2-sulfonamide
SMILESO=C(CCNS(=O)(=O)c1cccs1)N1CCc2ccccc2C1
InChIInChI=1S/C16H18N2O3S2/c19-15(7-9-17-23(20,21)16-6-3-11-22-16)18-10-8-13-4-1-2-5-14(13)12-18/h1-6,11,17H,7-10,12H2
InChIKeyXLODURIERQCHKM-UHFFFAOYSA-N
MW350.47 g/mol
LogP2.00
Rot. Bonds5

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

N-[3-(3,4-dihydro-1H-isoquinolin-2-yl)-3-oxopropyl]thiophene-2-sulfonamide (PubChem CID 3235719) has the molecular formula C16H18N2O3S2 and a molecular weight of 350.47 g/mol. Its IUPAC name is N-[3-(3,4-dihydro-1H-isoquinolin-2-yl)-3-oxopropyl]thiophene-2-sulfonamide.

Molecular Properties

Compound NameN-[3-(3,4-dihydro-1H-isoquinolin-2-yl)-3-oxopropyl]thiophene-2-sulfonamide
PubChem CID3235719
Molecular FormulaC16H18N2O3S2
Molecular Weight350.47 g/mol
Exact Mass350.08
IUPAC NameN-[3-(3,4-dihydro-1H-isoquinolin-2-yl)-3-oxopropyl]thiophene-2-sulfonamide
SMILESO=C(CCNS(=O)(=O)c1cccs1)N1CCc2ccccc2C1
InChIInChI=1S/C16H18N2O3S2/c19-15(7-9-17-23(20,21)16-6-3-11-22-16)18-10-8-13-4-1-2-5-14(13)12-18/h1-6,11,17H,7-10,12H2
InChIKeyXLODURIERQCHKM-UHFFFAOYSA-N
XLogP2.00
TPSA66.48 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500350.47
LogP ≤ 52.00
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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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-[2-(4-Methylphenyl)ethyl]-1-(thiophene-2-sulfonyl)piperidine-3-carboxamide
CID 4089362
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-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
N-methyl-2-(2-thienylsulfonyl)-1,2,3,4-tetrahydro-3-isoquinolinecarboxamide
CID 4013980
N-benzyl-3-[(2-thienylsulfonyl)amino]propanamide
CID 9551483

Frequently Asked Questions

What is the IUPAC name of N-[3-(3,4-dihydro-1H-isoquinolin-2-yl)-3-oxopropyl]thiophene-2-sulfonamide?
The IUPAC name of N-[3-(3,4-dihydro-1H-isoquinolin-2-yl)-3-oxopropyl]thiophene-2-sulfonamide (CID 3235719) is N-[3-(3,4-dihydro-1H-isoquinolin-2-yl)-3-oxopropyl]thiophene-2-sulfonamide.
What is the SMILES notation for N-[3-(3,4-dihydro-1H-isoquinolin-2-yl)-3-oxopropyl]thiophene-2-sulfonamide?
The canonical SMILES for N-[3-(3,4-dihydro-1H-isoquinolin-2-yl)-3-oxopropyl]thiophene-2-sulfonamide is O=C(CCNS(=O)(=O)c1cccs1)N1CCc2ccccc2C1.
What is the InChIKey of N-[3-(3,4-dihydro-1H-isoquinolin-2-yl)-3-oxopropyl]thiophene-2-sulfonamide?
The InChIKey is XLODURIERQCHKM-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H18N2O3S2/c19-15(7-9-17-23(20,21)16-6-3-11-22-16)18-10-8-13-4-1-2-5-14(13)12-18/h1-6,11,17H,7-10,12H2.
What are the key properties of N-[3-(3,4-dihydro-1H-isoquinolin-2-yl)-3-oxopropyl]thiophene-2-sulfonamide?
N-[3-(3,4-dihydro-1H-isoquinolin-2-yl)-3-oxopropyl]thiophene-2-sulfonamide has a molecular weight of 350.47 g/mol, XLogP of 2.00, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-[3-(3,4-dihydro-1H-isoquinolin-2-yl)-3-oxopropyl]thiophene-2-sulfonamide is sourced from PubChem (CID 3235719), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).