3-(3,4-dihydro-1H-isoquinolin-2-ylsulfonyl)-N-[(1-morpholin-4-ylcyclohexyl)methyl]benzamide

C27H35N3O4S — CID 2449881

IUPAC3-(3,4-dihydro-1H-isoquinolin-2-ylsulfonyl)-N-[(1-morpholin-4-ylcyclohexyl)methyl]benzamide
SMILESO=C(NCC1(N2CCOCC2)CCCCC1)c1cccc(S(=O)(=O)N2CCc3ccccc3C2)c1
InChIInChI=1S/C27H35N3O4S/c31-26(28-21-27(12-4-1-5-13-27)29-15-17-34-18-16-29)23-9-6-10-25(19-23)35(32,33)30-14-11-22-7-2-3-8-24(22)20-30/h2-3,6-10,19H,1,4-5,11-18,20-21H2,(H,28,31)
InChIKeyOBLHLJBGSGKRLG-UHFFFAOYSA-N
MW497.66 g/mol
LogP3.20
Rot. Bonds6

About 3-(3,4-dihydro-1H-isoquinolin-2-ylsulfonyl)-N-[(1-morpholin-4-ylcyclohexyl)methyl]benzamide

3-(3,4-dihydro-1H-isoquinolin-2-ylsulfonyl)-N-[(1-morpholin-4-ylcyclohexyl)methyl]benzamide (PubChem CID 2449881) has the molecular formula C27H35N3O4S and a molecular weight of 497.66 g/mol. Its IUPAC name is 3-(3,4-dihydro-1H-isoquinolin-2-ylsulfonyl)-N-[(1-morpholin-4-ylcyclohexyl)methyl]benzamide.

Molecular Properties

Compound Name3-(3,4-dihydro-1H-isoquinolin-2-ylsulfonyl)-N-[(1-morpholin-4-ylcyclohexyl)methyl]benzamide
PubChem CID2449881
Molecular FormulaC27H35N3O4S
Molecular Weight497.66 g/mol
Exact Mass497.23
IUPAC Name3-(3,4-dihydro-1H-isoquinolin-2-ylsulfonyl)-N-[(1-morpholin-4-ylcyclohexyl)methyl]benzamide
SMILESO=C(NCC1(N2CCOCC2)CCCCC1)c1cccc(S(=O)(=O)N2CCc3ccccc3C2)c1
InChIInChI=1S/C27H35N3O4S/c31-26(28-21-27(12-4-1-5-13-27)29-15-17-34-18-16-29)23-9-6-10-25(19-23)35(32,33)30-14-11-22-7-2-3-8-24(22)20-30/h2-3,6-10,19H,1,4-5,11-18,20-21H2,(H,28,31)
InChIKeyOBLHLJBGSGKRLG-UHFFFAOYSA-N
XLogP3.20
TPSA78.95 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms35
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500497.66
LogP ≤ 53.20
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

N-[(1-morpholin-4-ylcyclohexyl)methyl]-3-piperidin-1-ylsulfonylbenzamide
CID 17391709
3-(2,6-dimethylmorpholin-4-yl)sulfonyl-N-[(1-piperidin-1-ylcyclohexyl)methyl]benzamide
CID 17483248
3-(3,4-dihydro-1H-isoquinolin-2-ylsulfonyl)-N-(thiophen-2-ylmethyl)benzamide
CID 35864868
N-butyl-3-(3,4-dihydro-1H-isoquinolin-2-ylsulfonyl)benzamide
CID 26590878
3-acetamido-N-[(1-morpholin-4-ylcyclohexyl)methyl]benzamide
CID 18150674
N-[(1-morpholin-4-ylcyclohexyl)methyl]-3-pyrrol-1-ylbenzamide
CID 17404060
3-fluoro-N-[(1-morpholin-4-ylcyclobutyl)methyl]benzamide
CID 139028737
3-(3,4-dihydro-1H-isoquinolin-2-ylsulfonyl)-N-(2-morpholin-4-ylpyrimidin-5-yl)benzamide
CID 167933654
4-(3,4-dihydro-1H-isoquinolin-2-ylsulfonyl)-N-[[1-(dimethylamino)cycloheptyl]methyl]benzamide
CID 16559256
N-tert-butyl-3-(3,4-dihydro-1H-isoquinolin-2-ylsulfonyl)benzamide
CID 109064983
N-[(2-hydroxy-3,4-dihydro-1H-naphthalen-2-yl)methyl]-4-morpholin-4-ylsulfonylbenzamide
CID 90581169
N-(2,3-dihydro-1,4-benzodioxin-3-ylmethyl)-3-(3,4-dihydro-1H-isoquinolin-2-ylsulfonyl)benzamide
CID 55340973

Frequently Asked Questions

What is the IUPAC name of 3-(3,4-dihydro-1H-isoquinolin-2-ylsulfonyl)-N-[(1-morpholin-4-ylcyclohexyl)methyl]benzamide?
The IUPAC name of 3-(3,4-dihydro-1H-isoquinolin-2-ylsulfonyl)-N-[(1-morpholin-4-ylcyclohexyl)methyl]benzamide (CID 2449881) is 3-(3,4-dihydro-1H-isoquinolin-2-ylsulfonyl)-N-[(1-morpholin-4-ylcyclohexyl)methyl]benzamide.
What is the SMILES notation for 3-(3,4-dihydro-1H-isoquinolin-2-ylsulfonyl)-N-[(1-morpholin-4-ylcyclohexyl)methyl]benzamide?
The canonical SMILES for 3-(3,4-dihydro-1H-isoquinolin-2-ylsulfonyl)-N-[(1-morpholin-4-ylcyclohexyl)methyl]benzamide is O=C(NCC1(N2CCOCC2)CCCCC1)c1cccc(S(=O)(=O)N2CCc3ccccc3C2)c1.
What is the InChIKey of 3-(3,4-dihydro-1H-isoquinolin-2-ylsulfonyl)-N-[(1-morpholin-4-ylcyclohexyl)methyl]benzamide?
The InChIKey is OBLHLJBGSGKRLG-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H35N3O4S/c31-26(28-21-27(12-4-1-5-13-27)29-15-17-34-18-16-29)23-9-6-10-25(19-23)35(32,33)30-14-11-22-7-2-3-8-24(22)20-30/h2-3,6-10,19H,1,4-5,11-18,20-21H2,(H,28,31).
What are the key properties of 3-(3,4-dihydro-1H-isoquinolin-2-ylsulfonyl)-N-[(1-morpholin-4-ylcyclohexyl)methyl]benzamide?
3-(3,4-dihydro-1H-isoquinolin-2-ylsulfonyl)-N-[(1-morpholin-4-ylcyclohexyl)methyl]benzamide has a molecular weight of 497.66 g/mol, XLogP of 3.20, 6 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(3,4-dihydro-1H-isoquinolin-2-ylsulfonyl)-N-[(1-morpholin-4-ylcyclohexyl)methyl]benzamide is sourced from PubChem (CID 2449881), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).