3-(3,4-dihydro-1H-isoquinolin-2-ylsulfonyl)-N-(2-morpholin-4-ylpyrimidin-5-yl)benzamide

C24H25N5O4S — CID 167933654

IUPAC3-(3,4-dihydro-1H-isoquinolin-2-ylsulfonyl)-N-(2-morpholin-4-ylpyrimidin-5-yl)benzamide
SMILESO=C(Nc1cnc(N2CCOCC2)nc1)c1cccc(S(=O)(=O)N2CCc3ccccc3C2)c1
InChIInChI=1S/C24H25N5O4S/c30-23(27-21-15-25-24(26-16-21)28-10-12-33-13-11-28)19-6-3-7-22(14-19)34(31,32)29-9-8-18-4-1-2-5-20(18)17-29/h1-7,14-16H,8-13,17H2,(H,27,30)
InChIKeyKARKMJJTSWGFIC-UHFFFAOYSA-N
MW479.56 g/mol
LogP2.31
Rot. Bonds5

About 3-(3,4-dihydro-1H-isoquinolin-2-ylsulfonyl)-N-(2-morpholin-4-ylpyrimidin-5-yl)benzamide

3-(3,4-dihydro-1H-isoquinolin-2-ylsulfonyl)-N-(2-morpholin-4-ylpyrimidin-5-yl)benzamide (PubChem CID 167933654) has the molecular formula C24H25N5O4S and a molecular weight of 479.56 g/mol. Its IUPAC name is 3-(3,4-dihydro-1H-isoquinolin-2-ylsulfonyl)-N-(2-morpholin-4-ylpyrimidin-5-yl)benzamide.

Molecular Properties

Compound Name3-(3,4-dihydro-1H-isoquinolin-2-ylsulfonyl)-N-(2-morpholin-4-ylpyrimidin-5-yl)benzamide
PubChem CID167933654
Molecular FormulaC24H25N5O4S
Molecular Weight479.56 g/mol
Exact Mass479.16
IUPAC Name3-(3,4-dihydro-1H-isoquinolin-2-ylsulfonyl)-N-(2-morpholin-4-ylpyrimidin-5-yl)benzamide
SMILESO=C(Nc1cnc(N2CCOCC2)nc1)c1cccc(S(=O)(=O)N2CCc3ccccc3C2)c1
InChIInChI=1S/C24H25N5O4S/c30-23(27-21-15-25-24(26-16-21)28-10-12-33-13-11-28)19-6-3-7-22(14-19)34(31,32)29-9-8-18-4-1-2-5-20(18)17-29/h1-7,14-16H,8-13,17H2,(H,27,30)
InChIKeyKARKMJJTSWGFIC-UHFFFAOYSA-N
XLogP2.31
TPSA104.73 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500479.56
LogP ≤ 52.31
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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Related Compounds

3-(3,4-dihydro-1H-isoquinolin-2-ylsulfonyl)-N-(6-methoxy-3-pyridinyl)benzamide
CID 26711566
N-(5-chloro-2-pyridinyl)-3-(3,4-dihydro-1H-isoquinolin-2-ylsulfonyl)benzamide
CID 39753707
3-(3,4-dihydro-1H-isoquinolin-2-ylsulfonyl)-N-(4-ethylsulfonylphenyl)benzamide
CID 30841105
3-(3,4-dihydro-1H-isoquinolin-2-ylsulfonyl)-N-[4-(2-methylpropanoylamino)phenyl]benzamide
CID 26907244
3-(3,4-dihydro-1H-isoquinolin-2-ylsulfonyl)-N-(2,4,6-trimethyl-3-pyridinyl)benzamide
CID 86929541
N-tert-butyl-3-(3,4-dihydro-1H-isoquinolin-2-ylsulfonyl)benzamide
CID 109064983
3-(3,4-dihydro-1H-isoquinolin-2-ylsulfonyl)-N-(thiophen-2-ylmethyl)benzamide
CID 35864868
3-(3,4-dihydro-1H-isoquinolin-2-ylsulfonyl)-N-[(1-morpholin-4-ylcyclohexyl)methyl]benzamide
CID 2449881
3-(3,4-dihydro-1H-isoquinolin-2-ylsulfonyl)-N-(5-pyridin-2-yl-1,3,4-thiadiazol-2-yl)benzamide
CID 55810318
N-(4-hydroxyphenyl)-3-morpholin-4-ylsulfonylbenzamide
CID 1081958
5-(3,4-dihydro-1H-isoquinolin-2-ylsulfonyl)-N-(3-morpholin-4-yl-1H-1,2,4-triazol-5-yl)thiophene-3-carboxamide
CID 146147933
N-butyl-3-(3,4-dihydro-1H-isoquinolin-2-ylsulfonyl)benzamide
CID 26590878

Frequently Asked Questions

What is the IUPAC name of 3-(3,4-dihydro-1H-isoquinolin-2-ylsulfonyl)-N-(2-morpholin-4-ylpyrimidin-5-yl)benzamide?
The IUPAC name of 3-(3,4-dihydro-1H-isoquinolin-2-ylsulfonyl)-N-(2-morpholin-4-ylpyrimidin-5-yl)benzamide (CID 167933654) is 3-(3,4-dihydro-1H-isoquinolin-2-ylsulfonyl)-N-(2-morpholin-4-ylpyrimidin-5-yl)benzamide.
What is the SMILES notation for 3-(3,4-dihydro-1H-isoquinolin-2-ylsulfonyl)-N-(2-morpholin-4-ylpyrimidin-5-yl)benzamide?
The canonical SMILES for 3-(3,4-dihydro-1H-isoquinolin-2-ylsulfonyl)-N-(2-morpholin-4-ylpyrimidin-5-yl)benzamide is O=C(Nc1cnc(N2CCOCC2)nc1)c1cccc(S(=O)(=O)N2CCc3ccccc3C2)c1.
What is the InChIKey of 3-(3,4-dihydro-1H-isoquinolin-2-ylsulfonyl)-N-(2-morpholin-4-ylpyrimidin-5-yl)benzamide?
The InChIKey is KARKMJJTSWGFIC-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H25N5O4S/c30-23(27-21-15-25-24(26-16-21)28-10-12-33-13-11-28)19-6-3-7-22(14-19)34(31,32)29-9-8-18-4-1-2-5-20(18)17-29/h1-7,14-16H,8-13,17H2,(H,27,30).
What are the key properties of 3-(3,4-dihydro-1H-isoquinolin-2-ylsulfonyl)-N-(2-morpholin-4-ylpyrimidin-5-yl)benzamide?
3-(3,4-dihydro-1H-isoquinolin-2-ylsulfonyl)-N-(2-morpholin-4-ylpyrimidin-5-yl)benzamide has a molecular weight of 479.56 g/mol, XLogP of 2.31, 5 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(3,4-dihydro-1H-isoquinolin-2-ylsulfonyl)-N-(2-morpholin-4-ylpyrimidin-5-yl)benzamide is sourced from PubChem (CID 167933654), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).