4-(3,4-dihydro-1H-isoquinolin-2-ylmethyl)-N-(2-methoxy-5-pyrrolidin-1-ylsulfonylphenyl)benzamide

C28H31N3O4S — CID 92679944

IUPAC4-(3,4-dihydro-1H-isoquinolin-2-ylmethyl)-N-(2-methoxy-5-pyrrolidin-1-ylsulfonylphenyl)benzamide
SMILESCOc1ccc(S(=O)(=O)N2CCCC2)cc1NC(=O)c1ccc(CN2CCc3ccccc3C2)cc1
InChIInChI=1S/C28H31N3O4S/c1-35-27-13-12-25(36(33,34)31-15-4-5-16-31)18-26(27)29-28(32)23-10-8-21(9-11-23)19-30-17-14-22-6-2-3-7-24(22)20-30/h2-3,6-13,18H,4-5,14-17,19-20H2,1H3,(H,29,32)
InChIKeyOBWZPLBNKZYKAK-UHFFFAOYSA-N
MW505.64 g/mol
LogP4.29
Rot. Bonds7

About 4-(3,4-dihydro-1H-isoquinolin-2-ylmethyl)-N-(2-methoxy-5-pyrrolidin-1-ylsulfonylphenyl)benzamide

4-(3,4-dihydro-1H-isoquinolin-2-ylmethyl)-N-(2-methoxy-5-pyrrolidin-1-ylsulfonylphenyl)benzamide (PubChem CID 92679944) has the molecular formula C28H31N3O4S and a molecular weight of 505.64 g/mol. Its IUPAC name is 4-(3,4-dihydro-1H-isoquinolin-2-ylmethyl)-N-(2-methoxy-5-pyrrolidin-1-ylsulfonylphenyl)benzamide.

Molecular Properties

Compound Name4-(3,4-dihydro-1H-isoquinolin-2-ylmethyl)-N-(2-methoxy-5-pyrrolidin-1-ylsulfonylphenyl)benzamide
PubChem CID92679944
Molecular FormulaC28H31N3O4S
Molecular Weight505.64 g/mol
Exact Mass505.20
IUPAC Name4-(3,4-dihydro-1H-isoquinolin-2-ylmethyl)-N-(2-methoxy-5-pyrrolidin-1-ylsulfonylphenyl)benzamide
SMILESCOc1ccc(S(=O)(=O)N2CCCC2)cc1NC(=O)c1ccc(CN2CCc3ccccc3C2)cc1
InChIInChI=1S/C28H31N3O4S/c1-35-27-13-12-25(36(33,34)31-15-4-5-16-31)18-26(27)29-28(32)23-10-8-21(9-11-23)19-30-17-14-22-6-2-3-7-24(22)20-30/h2-3,6-13,18H,4-5,14-17,19-20H2,1H3,(H,29,32)
InChIKeyOBWZPLBNKZYKAK-UHFFFAOYSA-N
XLogP4.29
TPSA78.95 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms36
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500505.64
LogP ≤ 54.29
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

4-(3,4-dihydro-1H-isoquinolin-2-ylmethyl)-N-(2,5-dimethoxyphenyl)benzamide
CID 1360838
N-(2-methoxy-5-pyrrolidin-1-ylsulfonylphenyl)-4-[(2-oxopyrrolidin-1-yl)methyl]benzamide
CID 92682610
N-(2-methoxy-5-piperidin-1-ylsulfonylphenyl)-4-[(3-methylpiperidin-1-yl)methyl]benzamide
CID 46769837
4-(3,4-dihydro-2H-quinolin-1-ylsulfonyl)-N-(2-methoxy-5-piperidin-1-ylsulfonylphenyl)benzamide
CID 4541428
N-[5-(azepan-1-ylsulfonyl)-2-methoxyphenyl]-4-(dimethylsulfamoyl)benzamide
CID 3963997
4-[(3,5-dimethylpyrazol-1-yl)methyl]-N-(2-methoxy-5-piperidin-1-ylsulfonylphenyl)benzamide
CID 100585854
N-[2-methoxy-5-(propan-2-ylsulfamoyl)phenyl]-4-(pyrrolidin-1-ylmethyl)benzamide
CID 28579384
N-[2-methoxy-5-(propan-2-ylsulfamoyl)phenyl]-4-(piperidin-1-ylmethyl)benzamide
CID 28636465
N-[2-methoxy-5-(4-methylpiperazin-1-yl)sulfonylphenyl]benzamide
CID 2986711
N-[5-(azepan-1-ylsulfonyl)-2-methoxyphenyl]-3,5-dichlorobenzamide
CID 26206912
3,4,5-trimethoxy-N-(2-methoxy-5-pyrrolidin-1-ylsulfonylphenyl)benzamide
CID 99952849
N-(2-methoxy-5-piperidin-1-ylsulfonylphenyl)-4-propan-2-ylbenzamide
CID 26065836

Frequently Asked Questions

What is the IUPAC name of 4-(3,4-dihydro-1H-isoquinolin-2-ylmethyl)-N-(2-methoxy-5-pyrrolidin-1-ylsulfonylphenyl)benzamide?
The IUPAC name of 4-(3,4-dihydro-1H-isoquinolin-2-ylmethyl)-N-(2-methoxy-5-pyrrolidin-1-ylsulfonylphenyl)benzamide (CID 92679944) is 4-(3,4-dihydro-1H-isoquinolin-2-ylmethyl)-N-(2-methoxy-5-pyrrolidin-1-ylsulfonylphenyl)benzamide.
What is the SMILES notation for 4-(3,4-dihydro-1H-isoquinolin-2-ylmethyl)-N-(2-methoxy-5-pyrrolidin-1-ylsulfonylphenyl)benzamide?
The canonical SMILES for 4-(3,4-dihydro-1H-isoquinolin-2-ylmethyl)-N-(2-methoxy-5-pyrrolidin-1-ylsulfonylphenyl)benzamide is COc1ccc(S(=O)(=O)N2CCCC2)cc1NC(=O)c1ccc(CN2CCc3ccccc3C2)cc1.
What is the InChIKey of 4-(3,4-dihydro-1H-isoquinolin-2-ylmethyl)-N-(2-methoxy-5-pyrrolidin-1-ylsulfonylphenyl)benzamide?
The InChIKey is OBWZPLBNKZYKAK-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H31N3O4S/c1-35-27-13-12-25(36(33,34)31-15-4-5-16-31)18-26(27)29-28(32)23-10-8-21(9-11-23)19-30-17-14-22-6-2-3-7-24(22)20-30/h2-3,6-13,18H,4-5,14-17,19-20H2,1H3,(H,29,32).
What are the key properties of 4-(3,4-dihydro-1H-isoquinolin-2-ylmethyl)-N-(2-methoxy-5-pyrrolidin-1-ylsulfonylphenyl)benzamide?
4-(3,4-dihydro-1H-isoquinolin-2-ylmethyl)-N-(2-methoxy-5-pyrrolidin-1-ylsulfonylphenyl)benzamide has a molecular weight of 505.64 g/mol, XLogP of 4.29, 7 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(3,4-dihydro-1H-isoquinolin-2-ylmethyl)-N-(2-methoxy-5-pyrrolidin-1-ylsulfonylphenyl)benzamide is sourced from PubChem (CID 92679944), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).