N-[2-(3,4-dihydro-1H-isoquinolin-2-yl)-2-methylpropyl]-4-[(2-methoxyphenyl)sulfamoyl]benzamide

C27H31N3O4S — CID 32766654

IUPACN-[2-(3,4-dihydro-1H-isoquinolin-2-yl)-2-methylpropyl]-4-[(2-methoxyphenyl)sulfamoyl]benzamide
SMILESCOc1ccccc1NS(=O)(=O)c1ccc(C(=O)NCC(C)(C)N2CCc3ccccc3C2)cc1
InChIInChI=1S/C27H31N3O4S/c1-27(2,30-17-16-20-8-4-5-9-22(20)18-30)19-28-26(31)21-12-14-23(15-13-21)35(32,33)29-24-10-6-7-11-25(24)34-3/h4-15,29H,16-19H2,1-3H3,(H,28,31)
InChIKeyGPPGKTKHFKENQE-UHFFFAOYSA-N
MW493.63 g/mol
LogP4.06
Rot. Bonds8

About N-[2-(3,4-dihydro-1H-isoquinolin-2-yl)-2-methylpropyl]-4-[(2-methoxyphenyl)sulfamoyl]benzamide

N-[2-(3,4-dihydro-1H-isoquinolin-2-yl)-2-methylpropyl]-4-[(2-methoxyphenyl)sulfamoyl]benzamide (PubChem CID 32766654) has the molecular formula C27H31N3O4S and a molecular weight of 493.63 g/mol. Its IUPAC name is N-[2-(3,4-dihydro-1H-isoquinolin-2-yl)-2-methylpropyl]-4-[(2-methoxyphenyl)sulfamoyl]benzamide.

Molecular Properties

Compound NameN-[2-(3,4-dihydro-1H-isoquinolin-2-yl)-2-methylpropyl]-4-[(2-methoxyphenyl)sulfamoyl]benzamide
PubChem CID32766654
Molecular FormulaC27H31N3O4S
Molecular Weight493.63 g/mol
Exact Mass493.20
IUPAC NameN-[2-(3,4-dihydro-1H-isoquinolin-2-yl)-2-methylpropyl]-4-[(2-methoxyphenyl)sulfamoyl]benzamide
SMILESCOc1ccccc1NS(=O)(=O)c1ccc(C(=O)NCC(C)(C)N2CCc3ccccc3C2)cc1
InChIInChI=1S/C27H31N3O4S/c1-27(2,30-17-16-20-8-4-5-9-22(20)18-30)19-28-26(31)21-12-14-23(15-13-21)35(32,33)29-24-10-6-7-11-25(24)34-3/h4-15,29H,16-19H2,1-3H3,(H,28,31)
InChIKeyGPPGKTKHFKENQE-UHFFFAOYSA-N
XLogP4.06
TPSA87.74 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms35
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500493.63
LogP ≤ 54.06
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Related Compounds

N-[2-(3,4-dihydro-1H-isoquinolin-2-yl)-2-methylpropyl]-2-methoxybenzamide
CID 32764937
N-[2-(3,4-dihydro-1H-isoquinolin-2-yl)-2-methylpropyl]-3,5-dimethoxybenzamide
CID 32765219
N-[2-(3,4-dihydro-1H-isoquinolin-2-yl)-2-methylpropyl]-2,3-dimethoxybenzamide
CID 32765213
4-[(2-methylphenyl)sulfamoyl]-N-(2-methyl-2-piperidin-1-ylpropyl)benzamide
CID 17461919
(2S)-N-[2-(3,4-dihydro-1H-isoquinolin-2-yl)-2-methylpropyl]-2-[(4-methoxyphenyl)sulfonylamino]propanamide
CID 32767541
4-[(E)-3-(3,4-dihydro-1H-isoquinolin-2-yl)-3-oxoprop-1-enyl]-N-(2-methoxyphenyl)benzenesulfonamide
CID 26532556
N-(2-methyl-2-morpholin-4-ylpropyl)-4-[(2-methylphenyl)sulfamoyl]benzamide
CID 24982802
4-[(2-methoxyphenyl)sulfamoyl]-N-[(1-phenylcyclopropyl)methyl]benzamide
CID 46462402
propan-2-yl 2-[[4-[(2-methoxyphenyl)sulfamoyl]benzoyl]amino]acetate
CID 56546673
4-[(2-methoxyphenyl)sulfamoyl]-N-(oxolan-2-ylmethyl)benzamide
CID 46652291
4-[(2-methoxyphenyl)sulfamoyl]-N-[2-(methylamino)propyl]benzamide;hydrochloride
CID 120832379
4-[(2-methoxyphenyl)sulfamoyl]-N-[(3-methylthiophen-2-yl)methyl]benzamide
CID 30861048

Frequently Asked Questions

What is the IUPAC name of N-[2-(3,4-dihydro-1H-isoquinolin-2-yl)-2-methylpropyl]-4-[(2-methoxyphenyl)sulfamoyl]benzamide?
The IUPAC name of N-[2-(3,4-dihydro-1H-isoquinolin-2-yl)-2-methylpropyl]-4-[(2-methoxyphenyl)sulfamoyl]benzamide (CID 32766654) is N-[2-(3,4-dihydro-1H-isoquinolin-2-yl)-2-methylpropyl]-4-[(2-methoxyphenyl)sulfamoyl]benzamide.
What is the SMILES notation for N-[2-(3,4-dihydro-1H-isoquinolin-2-yl)-2-methylpropyl]-4-[(2-methoxyphenyl)sulfamoyl]benzamide?
The canonical SMILES for N-[2-(3,4-dihydro-1H-isoquinolin-2-yl)-2-methylpropyl]-4-[(2-methoxyphenyl)sulfamoyl]benzamide is COc1ccccc1NS(=O)(=O)c1ccc(C(=O)NCC(C)(C)N2CCc3ccccc3C2)cc1.
What is the InChIKey of N-[2-(3,4-dihydro-1H-isoquinolin-2-yl)-2-methylpropyl]-4-[(2-methoxyphenyl)sulfamoyl]benzamide?
The InChIKey is GPPGKTKHFKENQE-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H31N3O4S/c1-27(2,30-17-16-20-8-4-5-9-22(20)18-30)19-28-26(31)21-12-14-23(15-13-21)35(32,33)29-24-10-6-7-11-25(24)34-3/h4-15,29H,16-19H2,1-3H3,(H,28,31).
What are the key properties of N-[2-(3,4-dihydro-1H-isoquinolin-2-yl)-2-methylpropyl]-4-[(2-methoxyphenyl)sulfamoyl]benzamide?
N-[2-(3,4-dihydro-1H-isoquinolin-2-yl)-2-methylpropyl]-4-[(2-methoxyphenyl)sulfamoyl]benzamide has a molecular weight of 493.63 g/mol, XLogP of 4.06, 8 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[2-(3,4-dihydro-1H-isoquinolin-2-yl)-2-methylpropyl]-4-[(2-methoxyphenyl)sulfamoyl]benzamide is sourced from PubChem (CID 32766654), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).