4-(3,4-dihydro-1H-isoquinolin-2-ylmethyl)-N-(4-morpholin-4-ylsulfonylphenyl)benzamide

C27H29N3O4S — CID 1288978

IUPAC4-(3,4-dihydro-1H-isoquinolin-2-ylmethyl)-N-(4-morpholin-4-ylsulfonylphenyl)benzamide
SMILESO=C(Nc1ccc(S(=O)(=O)N2CCOCC2)cc1)c1ccc(CN2CCc3ccccc3C2)cc1
InChIInChI=1S/C27H29N3O4S/c31-27(28-25-9-11-26(12-10-25)35(32,33)30-15-17-34-18-16-30)23-7-5-21(6-8-23)19-29-14-13-22-3-1-2-4-24(22)20-29/h1-12H,13-20H2,(H,28,31)
InChIKeyWGQPJPGVHXXIAT-UHFFFAOYSA-N
MW491.61 g/mol
LogP3.52
Rot. Bonds6

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

4-(3,4-dihydro-1H-isoquinolin-2-ylmethyl)-N-(4-morpholin-4-ylsulfonylphenyl)benzamide (PubChem CID 1288978) has the molecular formula C27H29N3O4S and a molecular weight of 491.61 g/mol. Its IUPAC name is 4-(3,4-dihydro-1H-isoquinolin-2-ylmethyl)-N-(4-morpholin-4-ylsulfonylphenyl)benzamide.

Molecular Properties

Compound Name4-(3,4-dihydro-1H-isoquinolin-2-ylmethyl)-N-(4-morpholin-4-ylsulfonylphenyl)benzamide
PubChem CID1288978
Molecular FormulaC27H29N3O4S
Molecular Weight491.61 g/mol
Exact Mass491.19
IUPAC Name4-(3,4-dihydro-1H-isoquinolin-2-ylmethyl)-N-(4-morpholin-4-ylsulfonylphenyl)benzamide
SMILESO=C(Nc1ccc(S(=O)(=O)N2CCOCC2)cc1)c1ccc(CN2CCc3ccccc3C2)cc1
InChIInChI=1S/C27H29N3O4S/c31-27(28-25-9-11-26(12-10-25)35(32,33)30-15-17-34-18-16-30)23-7-5-21(6-8-23)19-29-14-13-22-3-1-2-4-24(22)20-29/h1-12H,13-20H2,(H,28,31)
InChIKeyWGQPJPGVHXXIAT-UHFFFAOYSA-N
XLogP3.52
TPSA78.95 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms35
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500491.61
LogP ≤ 53.52
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

N,N-Bis[3-(dimethylamino)propyl]-1-[[4-[(2,2-diphenylethyl)amino]-3-(4-morpholinylcarbonyl)phenyl]sulfonyl]-4-piperidinecarboxamide
CID 11320189
N-[4-(4-morpholinylsulfonyl)phenyl]benzamide
CID 2811587
4-(3,4-dihydro-1H-isoquinolin-2-ylmethyl)-N-[4-(1-piperidinylsulfonyl)phenyl]benzamide
CID 2279440
2-(2-methoxyethyl)-N-[4-(morpholin-4-ylsulfonyl)phenyl]-3-oxoisoindoline-4-carboxamide
CID 6619553
2-methyl-N-[4-(4-morpholinylsulfonyl)phenyl]benzamide
CID 1010558
3-(morpholin-4-ylsulfonyl)-N-[2-(piperidin-1-ylcarbonyl)phenyl]benzamide
CID 3245349
4-(morpholin-4-ylmethyl)-N-[4-(piperidin-1-ylsulfonyl)phenyl]benzamide
CID 1138680
4-(3,4-dihydro-1H-isoquinolin-2-ylmethyl)-N-[4-(1-pyrrolidinylsulfonyl)phenyl]benzamide
CID 2211281
N-[4-[[3-(4-benzylpiperazin-1-yl)-1,4-dioxonaphthalen-2-yl]sulfamoyl]phenyl]acetamide
CID 3799497
2-methyl-N-[4-({[1-(morpholin-4-ylcarbonyl)piperidin-4-yl]-amino}sulfonyl)-1-naphthyl]benzamide
CID 16105893
5,6-Dihydro-N-[2-(1-piperidinyl)ethyl]-6-oxo-2-phenanthridinesulfonamide hydrogen chloride
CID 45264345
2-[4-(Morpholin-4-ylsulfonyl)phenyl]benzo[c]azolidine-1,3-dione
CID 969454

Frequently Asked Questions

What is the IUPAC name of 4-(3,4-dihydro-1H-isoquinolin-2-ylmethyl)-N-(4-morpholin-4-ylsulfonylphenyl)benzamide?
The IUPAC name of 4-(3,4-dihydro-1H-isoquinolin-2-ylmethyl)-N-(4-morpholin-4-ylsulfonylphenyl)benzamide (CID 1288978) is 4-(3,4-dihydro-1H-isoquinolin-2-ylmethyl)-N-(4-morpholin-4-ylsulfonylphenyl)benzamide.
What is the SMILES notation for 4-(3,4-dihydro-1H-isoquinolin-2-ylmethyl)-N-(4-morpholin-4-ylsulfonylphenyl)benzamide?
The canonical SMILES for 4-(3,4-dihydro-1H-isoquinolin-2-ylmethyl)-N-(4-morpholin-4-ylsulfonylphenyl)benzamide is O=C(Nc1ccc(S(=O)(=O)N2CCOCC2)cc1)c1ccc(CN2CCc3ccccc3C2)cc1.
What is the InChIKey of 4-(3,4-dihydro-1H-isoquinolin-2-ylmethyl)-N-(4-morpholin-4-ylsulfonylphenyl)benzamide?
The InChIKey is WGQPJPGVHXXIAT-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H29N3O4S/c31-27(28-25-9-11-26(12-10-25)35(32,33)30-15-17-34-18-16-30)23-7-5-21(6-8-23)19-29-14-13-22-3-1-2-4-24(22)20-29/h1-12H,13-20H2,(H,28,31).
What are the key properties of 4-(3,4-dihydro-1H-isoquinolin-2-ylmethyl)-N-(4-morpholin-4-ylsulfonylphenyl)benzamide?
4-(3,4-dihydro-1H-isoquinolin-2-ylmethyl)-N-(4-morpholin-4-ylsulfonylphenyl)benzamide has a molecular weight of 491.61 g/mol, XLogP of 3.52, 6 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-(4-morpholin-4-ylsulfonylphenyl)benzamide is sourced from PubChem (CID 1288978), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).