2-chloro-N-[(2R)-1-(3,4-dihydro-1H-isoquinolin-2-ylsulfonylamino)-3-methyl-1-oxobutan-2-yl]benzamide

C21H24ClN3O4S — CID 95298511

IUPAC2-chloro-N-[(2R)-1-(3,4-dihydro-1H-isoquinolin-2-ylsulfonylamino)-3-methyl-1-oxobutan-2-yl]benzamide
SMILESCC(C)[C@@H](NC(=O)c1ccccc1Cl)C(=O)NS(=O)(=O)N1CCc2ccccc2C1
InChIInChI=1S/C21H24ClN3O4S/c1-14(2)19(23-20(26)17-9-5-6-10-18(17)22)21(27)24-30(28,29)25-12-11-15-7-3-4-8-16(15)13-25/h3-10,14,19H,11-13H2,1-2H3,(H,23,26)(H,24,27)/t19-/m1/s1
InChIKeyIINDHYSXWDALLH-LJQANCHMSA-N
MW449.96 g/mol
LogP2.51
Rot. Bonds6

About 2-chloro-N-[(2R)-1-(3,4-dihydro-1H-isoquinolin-2-ylsulfonylamino)-3-methyl-1-oxobutan-2-yl]benzamide

2-chloro-N-[(2R)-1-(3,4-dihydro-1H-isoquinolin-2-ylsulfonylamino)-3-methyl-1-oxobutan-2-yl]benzamide (PubChem CID 95298511) has the molecular formula C21H24ClN3O4S and a molecular weight of 449.96 g/mol. Its IUPAC name is 2-chloro-N-[(2R)-1-(3,4-dihydro-1H-isoquinolin-2-ylsulfonylamino)-3-methyl-1-oxobutan-2-yl]benzamide.

Molecular Properties

Compound Name2-chloro-N-[(2R)-1-(3,4-dihydro-1H-isoquinolin-2-ylsulfonylamino)-3-methyl-1-oxobutan-2-yl]benzamide
PubChem CID95298511
Molecular FormulaC21H24ClN3O4S
Molecular Weight449.96 g/mol
Exact Mass449.12
IUPAC Name2-chloro-N-[(2R)-1-(3,4-dihydro-1H-isoquinolin-2-ylsulfonylamino)-3-methyl-1-oxobutan-2-yl]benzamide
SMILESCC(C)[C@@H](NC(=O)c1ccccc1Cl)C(=O)NS(=O)(=O)N1CCc2ccccc2C1
InChIInChI=1S/C21H24ClN3O4S/c1-14(2)19(23-20(26)17-9-5-6-10-18(17)22)21(27)24-30(28,29)25-12-11-15-7-3-4-8-16(15)13-25/h3-10,14,19H,11-13H2,1-2H3,(H,23,26)(H,24,27)/t19-/m1/s1
InChIKeyIINDHYSXWDALLH-LJQANCHMSA-N
XLogP2.51
TPSA95.58 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500449.96
LogP ≤ 52.51
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 2-chloro-N-[(2R)-1-(3,4-dihydro-1H-isoquinolin-2-ylsulfonylamino)-3-methyl-1-oxobutan-2-yl]benzamide?
The IUPAC name of 2-chloro-N-[(2R)-1-(3,4-dihydro-1H-isoquinolin-2-ylsulfonylamino)-3-methyl-1-oxobutan-2-yl]benzamide (CID 95298511) is 2-chloro-N-[(2R)-1-(3,4-dihydro-1H-isoquinolin-2-ylsulfonylamino)-3-methyl-1-oxobutan-2-yl]benzamide.
What is the SMILES notation for 2-chloro-N-[(2R)-1-(3,4-dihydro-1H-isoquinolin-2-ylsulfonylamino)-3-methyl-1-oxobutan-2-yl]benzamide?
The canonical SMILES for 2-chloro-N-[(2R)-1-(3,4-dihydro-1H-isoquinolin-2-ylsulfonylamino)-3-methyl-1-oxobutan-2-yl]benzamide is CC(C)[C@@H](NC(=O)c1ccccc1Cl)C(=O)NS(=O)(=O)N1CCc2ccccc2C1.
What is the InChIKey of 2-chloro-N-[(2R)-1-(3,4-dihydro-1H-isoquinolin-2-ylsulfonylamino)-3-methyl-1-oxobutan-2-yl]benzamide?
The InChIKey is IINDHYSXWDALLH-LJQANCHMSA-N. The full InChI is InChI=1S/C21H24ClN3O4S/c1-14(2)19(23-20(26)17-9-5-6-10-18(17)22)21(27)24-30(28,29)25-12-11-15-7-3-4-8-16(15)13-25/h3-10,14,19H,11-13H2,1-2H3,(H,23,26)(H,24,27)/t19-/m1/s1.
What are the key properties of 2-chloro-N-[(2R)-1-(3,4-dihydro-1H-isoquinolin-2-ylsulfonylamino)-3-methyl-1-oxobutan-2-yl]benzamide?
2-chloro-N-[(2R)-1-(3,4-dihydro-1H-isoquinolin-2-ylsulfonylamino)-3-methyl-1-oxobutan-2-yl]benzamide has a molecular weight of 449.96 g/mol, XLogP of 2.51, 6 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-chloro-N-[(2R)-1-(3,4-dihydro-1H-isoquinolin-2-ylsulfonylamino)-3-methyl-1-oxobutan-2-yl]benzamide is sourced from PubChem (CID 95298511), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).