N-[2-(4-methoxyphenyl)sulfonyl-3,4-dihydro-1H-isoquinolin-7-yl]-4-propylbenzamide

C26H28N2O4S — CID 16930505

IUPACN-[2-(4-methoxyphenyl)sulfonyl-3,4-dihydro-1H-isoquinolin-7-yl]-4-propylbenzamide
SMILESCCCc1ccc(C(=O)Nc2ccc3c(c2)CN(S(=O)(=O)c2ccc(OC)cc2)CC3)cc1
InChIInChI=1S/C26H28N2O4S/c1-3-4-19-5-7-21(8-6-19)26(29)27-23-10-9-20-15-16-28(18-22(20)17-23)33(30,31)25-13-11-24(32-2)12-14-25/h5-14,17H,3-4,15-16,18H2,1-2H3,(H,27,29)
InChIKeyITQFGQQEIJPVTI-UHFFFAOYSA-N
MW464.59 g/mol
LogP4.65
Rot. Bonds7

About N-[2-(4-methoxyphenyl)sulfonyl-3,4-dihydro-1H-isoquinolin-7-yl]-4-propylbenzamide

N-[2-(4-methoxyphenyl)sulfonyl-3,4-dihydro-1H-isoquinolin-7-yl]-4-propylbenzamide (PubChem CID 16930505) has the molecular formula C26H28N2O4S and a molecular weight of 464.59 g/mol. Its IUPAC name is N-[2-(4-methoxyphenyl)sulfonyl-3,4-dihydro-1H-isoquinolin-7-yl]-4-propylbenzamide.

Molecular Properties

Compound NameN-[2-(4-methoxyphenyl)sulfonyl-3,4-dihydro-1H-isoquinolin-7-yl]-4-propylbenzamide
PubChem CID16930505
Molecular FormulaC26H28N2O4S
Molecular Weight464.59 g/mol
Exact Mass464.18
IUPAC NameN-[2-(4-methoxyphenyl)sulfonyl-3,4-dihydro-1H-isoquinolin-7-yl]-4-propylbenzamide
SMILESCCCc1ccc(C(=O)Nc2ccc3c(c2)CN(S(=O)(=O)c2ccc(OC)cc2)CC3)cc1
InChIInChI=1S/C26H28N2O4S/c1-3-4-19-5-7-21(8-6-19)26(29)27-23-10-9-20-15-16-28(18-22(20)17-23)33(30,31)25-13-11-24(32-2)12-14-25/h5-14,17H,3-4,15-16,18H2,1-2H3,(H,27,29)
InChIKeyITQFGQQEIJPVTI-UHFFFAOYSA-N
XLogP4.65
TPSA75.71 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500464.59
LogP ≤ 54.65
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

N-(2-ethylsulfonyl-3,4-dihydro-1H-isoquinolin-7-yl)-4-propylbenzamide
CID 16930884
2-(4-methoxyphenyl)-N-[2-(4-methoxyphenyl)sulfonyl-3,4-dihydro-1H-isoquinolin-7-yl]acetamide
CID 16930454
N-[2-(4-methoxyphenyl)sulfonyl-3,4-dihydro-1H-isoquinolin-7-yl]-3-methylbenzamide
CID 16930540
N-[2-(benzenesulfonyl)-3,4-dihydro-1H-isoquinolin-7-yl]-4-butoxybenzamide
CID 16930710
2-methoxy-N-[2-(4-methoxyphenyl)sulfonyl-3,4-dihydro-1H-isoquinolin-7-yl]acetamide
CID 16930520
N-[2-(4-methoxyphenyl)sulfonyl-3,4-dihydro-1H-isoquinolin-7-yl]-2-methylbenzamide
CID 16930459
3-methoxy-N-[2-(4-methylphenyl)sulfonyl-3,4-dihydro-1H-isoquinolin-7-yl]benzamide
CID 16930174
2,5-dichloro-N-[2-(4-methoxyphenyl)sulfonyl-3,4-dihydro-1H-isoquinolin-7-yl]benzamide
CID 16930498
2-(4-ethoxyphenoxy)-N-[2-(4-methoxyphenyl)sulfonyl-3,4-dihydro-1H-isoquinolin-7-yl]acetamide
CID 16930561
5-chloro-2-methoxy-N-[2-(4-methoxyphenyl)sulfonyl-3,4-dihydro-1H-isoquinolin-7-yl]benzamide
CID 16930486
4-chloro-N-[2-(4-methylphenyl)sulfonyl-3,4-dihydro-1H-isoquinolin-7-yl]benzamide
CID 16930119
2-(3,5-dimethylphenoxy)-N-[2-(4-methoxyphenyl)sulfonyl-3,4-dihydro-1H-isoquinolin-7-yl]acetamide
CID 16930551

Frequently Asked Questions

What is the IUPAC name of N-[2-(4-methoxyphenyl)sulfonyl-3,4-dihydro-1H-isoquinolin-7-yl]-4-propylbenzamide?
The IUPAC name of N-[2-(4-methoxyphenyl)sulfonyl-3,4-dihydro-1H-isoquinolin-7-yl]-4-propylbenzamide (CID 16930505) is N-[2-(4-methoxyphenyl)sulfonyl-3,4-dihydro-1H-isoquinolin-7-yl]-4-propylbenzamide.
What is the SMILES notation for N-[2-(4-methoxyphenyl)sulfonyl-3,4-dihydro-1H-isoquinolin-7-yl]-4-propylbenzamide?
The canonical SMILES for N-[2-(4-methoxyphenyl)sulfonyl-3,4-dihydro-1H-isoquinolin-7-yl]-4-propylbenzamide is CCCc1ccc(C(=O)Nc2ccc3c(c2)CN(S(=O)(=O)c2ccc(OC)cc2)CC3)cc1.
What is the InChIKey of N-[2-(4-methoxyphenyl)sulfonyl-3,4-dihydro-1H-isoquinolin-7-yl]-4-propylbenzamide?
The InChIKey is ITQFGQQEIJPVTI-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H28N2O4S/c1-3-4-19-5-7-21(8-6-19)26(29)27-23-10-9-20-15-16-28(18-22(20)17-23)33(30,31)25-13-11-24(32-2)12-14-25/h5-14,17H,3-4,15-16,18H2,1-2H3,(H,27,29).
What are the key properties of N-[2-(4-methoxyphenyl)sulfonyl-3,4-dihydro-1H-isoquinolin-7-yl]-4-propylbenzamide?
N-[2-(4-methoxyphenyl)sulfonyl-3,4-dihydro-1H-isoquinolin-7-yl]-4-propylbenzamide has a molecular weight of 464.59 g/mol, XLogP of 4.65, 7 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-[2-(4-methoxyphenyl)sulfonyl-3,4-dihydro-1H-isoquinolin-7-yl]-4-propylbenzamide is sourced from PubChem (CID 16930505), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).