N-[2-[benzyl(propan-2-yl)amino]ethyl]-2-(2,4,6-trimethylphenyl)sulfonyl-3,4-dihydro-1H-isoquinoline-6-carboxamide

C31H39N3O3S — CID 121365661

IUPACN-[2-[benzyl(propan-2-yl)amino]ethyl]-2-(2,4,6-trimethylphenyl)sulfonyl-3,4-dihydro-1H-isoquinoline-6-carboxamide
SMILESCc1cc(C)c(S(=O)(=O)N2CCc3cc(C(=O)NCCN(Cc4ccccc4)C(C)C)ccc3C2)c(C)c1
InChIInChI=1S/C31H39N3O3S/c1-22(2)33(20-26-9-7-6-8-10-26)16-14-32-31(35)28-11-12-29-21-34(15-13-27(29)19-28)38(36,37)30-24(4)17-23(3)18-25(30)5/h6-12,17-19,22H,13-16,20-21H2,1-5H3,(H,32,35)
InChIKeyQLOPMFWLQWNBML-UHFFFAOYSA-N
MW533.74 g/mol
LogP5.00
Rot. Bonds9

About N-[2-[benzyl(propan-2-yl)amino]ethyl]-2-(2,4,6-trimethylphenyl)sulfonyl-3,4-dihydro-1H-isoquinoline-6-carboxamide

N-[2-[benzyl(propan-2-yl)amino]ethyl]-2-(2,4,6-trimethylphenyl)sulfonyl-3,4-dihydro-1H-isoquinoline-6-carboxamide (PubChem CID 121365661) has the molecular formula C31H39N3O3S and a molecular weight of 533.74 g/mol. Its IUPAC name is N-[2-[benzyl(propan-2-yl)amino]ethyl]-2-(2,4,6-trimethylphenyl)sulfonyl-3,4-dihydro-1H-isoquinoline-6-carboxamide.

Molecular Properties

Compound NameN-[2-[benzyl(propan-2-yl)amino]ethyl]-2-(2,4,6-trimethylphenyl)sulfonyl-3,4-dihydro-1H-isoquinoline-6-carboxamide
PubChem CID121365661
Molecular FormulaC31H39N3O3S
Molecular Weight533.74 g/mol
Exact Mass533.27
IUPAC NameN-[2-[benzyl(propan-2-yl)amino]ethyl]-2-(2,4,6-trimethylphenyl)sulfonyl-3,4-dihydro-1H-isoquinoline-6-carboxamide
SMILESCc1cc(C)c(S(=O)(=O)N2CCc3cc(C(=O)NCCN(Cc4ccccc4)C(C)C)ccc3C2)c(C)c1
InChIInChI=1S/C31H39N3O3S/c1-22(2)33(20-26-9-7-6-8-10-26)16-14-32-31(35)28-11-12-29-21-34(15-13-27(29)19-28)38(36,37)30-24(4)17-23(3)18-25(30)5/h6-12,17-19,22H,13-16,20-21H2,1-5H3,(H,32,35)
InChIKeyQLOPMFWLQWNBML-UHFFFAOYSA-N
XLogP5.00
TPSA69.72 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds9
Heavy Atoms38
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500533.74
LogP ≤ 55.00
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

4-[[(4-methylphenyl)sulfonylamino]methyl]-N-[2-[(phenylmethyl)-propan-2-ylamino]ethyl]benzamide
CID 3342390
N-[[4-(benzenesulfonamidomethyl)phenyl]methyl]-2-methyl-benzamide
CID 130431474
4-phenyl-N-[2-(4-sulfamoylphenyl)ethyl]benzamide
CID 2904040
4-(3,4-Dihydroisoquinolin-2(1h)-Ylcarbonyl)benzenesulfonamide
CID 91827505
4-[(3~{R})-3-(phenylmethyl)piperazin-1-yl]carbonylbenzenesulfonamide
CID 134817795
4-[(2~{R})-2-(phenylmethyl)piperazin-1-yl]carbonylbenzenesulfonamide
CID 145952794
N-Naphthalen-1-ylmethyl-4-sulfamoyl-benzamide
CID 10382616
N-[1-(cyanomethylcarbamoyl)cyclohexyl]-4-(4-piperazin-1-ylsulfonylphenyl)benzamide
CID 11569750
4-(4-Cyclohexylcarbamoyl-naphthalene-1-sulfonylamino)-piperidine-1-carboxylic acid ethyl ester
CID 11329260
N-((R)-6-((tert-butylamino)methyl)-1,2,3,4-tetrahydronaphthalen-1-yl)-2-((S)-1-tosylpiperidin-2-yl)acetamide
CID 11420875
4-(4-Benzhydrylpiperazine-1-carbonyl)benzenesulfonamide
CID 19838794
5-(decahydroisoquinoline-2-carbonyl)-N-isobutyl-2-methylbenzenesulfonamide
CID 25004979

Frequently Asked Questions

What is the IUPAC name of N-[2-[benzyl(propan-2-yl)amino]ethyl]-2-(2,4,6-trimethylphenyl)sulfonyl-3,4-dihydro-1H-isoquinoline-6-carboxamide?
The IUPAC name of N-[2-[benzyl(propan-2-yl)amino]ethyl]-2-(2,4,6-trimethylphenyl)sulfonyl-3,4-dihydro-1H-isoquinoline-6-carboxamide (CID 121365661) is N-[2-[benzyl(propan-2-yl)amino]ethyl]-2-(2,4,6-trimethylphenyl)sulfonyl-3,4-dihydro-1H-isoquinoline-6-carboxamide.
What is the SMILES notation for N-[2-[benzyl(propan-2-yl)amino]ethyl]-2-(2,4,6-trimethylphenyl)sulfonyl-3,4-dihydro-1H-isoquinoline-6-carboxamide?
The canonical SMILES for N-[2-[benzyl(propan-2-yl)amino]ethyl]-2-(2,4,6-trimethylphenyl)sulfonyl-3,4-dihydro-1H-isoquinoline-6-carboxamide is Cc1cc(C)c(S(=O)(=O)N2CCc3cc(C(=O)NCCN(Cc4ccccc4)C(C)C)ccc3C2)c(C)c1.
What is the InChIKey of N-[2-[benzyl(propan-2-yl)amino]ethyl]-2-(2,4,6-trimethylphenyl)sulfonyl-3,4-dihydro-1H-isoquinoline-6-carboxamide?
The InChIKey is QLOPMFWLQWNBML-UHFFFAOYSA-N. The full InChI is InChI=1S/C31H39N3O3S/c1-22(2)33(20-26-9-7-6-8-10-26)16-14-32-31(35)28-11-12-29-21-34(15-13-27(29)19-28)38(36,37)30-24(4)17-23(3)18-25(30)5/h6-12,17-19,22H,13-16,20-21H2,1-5H3,(H,32,35).
What are the key properties of N-[2-[benzyl(propan-2-yl)amino]ethyl]-2-(2,4,6-trimethylphenyl)sulfonyl-3,4-dihydro-1H-isoquinoline-6-carboxamide?
N-[2-[benzyl(propan-2-yl)amino]ethyl]-2-(2,4,6-trimethylphenyl)sulfonyl-3,4-dihydro-1H-isoquinoline-6-carboxamide has a molecular weight of 533.74 g/mol, XLogP of 5.00, 9 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-[2-[benzyl(propan-2-yl)amino]ethyl]-2-(2,4,6-trimethylphenyl)sulfonyl-3,4-dihydro-1H-isoquinoline-6-carboxamide is sourced from PubChem (CID 121365661), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).