N-[[(1R)-2-(5-chloro-1,3-dimethylpyrazol-4-yl)sulfonyl-3,4-dihydro-1H-isoquinolin-1-yl]methyl]cyclohexanecarboxamide

C22H29ClN4O3S — CID 6991298

IUPACN-[[(1R)-2-(5-chloro-1,3-dimethylpyrazol-4-yl)sulfonyl-3,4-dihydro-1H-isoquinolin-1-yl]methyl]cyclohexanecarboxamide
SMILESCc1nn(C)c(Cl)c1S(=O)(=O)N1CCc2ccccc2[C@@H]1CNC(=O)C1CCCCC1
InChIInChI=1S/C22H29ClN4O3S/c1-15-20(21(23)26(2)25-15)31(29,30)27-13-12-16-8-6-7-11-18(16)19(27)14-24-22(28)17-9-4-3-5-10-17/h6-8,11,17,19H,3-5,9-10,12-14H2,1-2H3,(H,24,28)/t19-/m0/s1
InChIKeyVVDYIVMOFYGEST-IBGZPJMESA-N
MW465.02 g/mol
LogP3.37
Rot. Bonds5

About N-[[(1R)-2-(5-chloro-1,3-dimethylpyrazol-4-yl)sulfonyl-3,4-dihydro-1H-isoquinolin-1-yl]methyl]cyclohexanecarboxamide

N-[[(1R)-2-(5-chloro-1,3-dimethylpyrazol-4-yl)sulfonyl-3,4-dihydro-1H-isoquinolin-1-yl]methyl]cyclohexanecarboxamide (PubChem CID 6991298) has the molecular formula C22H29ClN4O3S and a molecular weight of 465.02 g/mol. Its IUPAC name is N-[[(1R)-2-(5-chloro-1,3-dimethylpyrazol-4-yl)sulfonyl-3,4-dihydro-1H-isoquinolin-1-yl]methyl]cyclohexanecarboxamide.

Molecular Properties

Compound NameN-[[(1R)-2-(5-chloro-1,3-dimethylpyrazol-4-yl)sulfonyl-3,4-dihydro-1H-isoquinolin-1-yl]methyl]cyclohexanecarboxamide
PubChem CID6991298
Molecular FormulaC22H29ClN4O3S
Molecular Weight465.02 g/mol
Exact Mass464.16
IUPAC NameN-[[(1R)-2-(5-chloro-1,3-dimethylpyrazol-4-yl)sulfonyl-3,4-dihydro-1H-isoquinolin-1-yl]methyl]cyclohexanecarboxamide
SMILESCc1nn(C)c(Cl)c1S(=O)(=O)N1CCc2ccccc2[C@@H]1CNC(=O)C1CCCCC1
InChIInChI=1S/C22H29ClN4O3S/c1-15-20(21(23)26(2)25-15)31(29,30)27-13-12-16-8-6-7-11-18(16)19(27)14-24-22(28)17-9-4-3-5-10-17/h6-8,11,17,19H,3-5,9-10,12-14H2,1-2H3,(H,24,28)/t19-/m0/s1
InChIKeyVVDYIVMOFYGEST-IBGZPJMESA-N
XLogP3.37
TPSA84.30 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500465.02
LogP ≤ 53.37
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of N-[[(1R)-2-(5-chloro-1,3-dimethylpyrazol-4-yl)sulfonyl-3,4-dihydro-1H-isoquinolin-1-yl]methyl]cyclohexanecarboxamide?
The IUPAC name of N-[[(1R)-2-(5-chloro-1,3-dimethylpyrazol-4-yl)sulfonyl-3,4-dihydro-1H-isoquinolin-1-yl]methyl]cyclohexanecarboxamide (CID 6991298) is N-[[(1R)-2-(5-chloro-1,3-dimethylpyrazol-4-yl)sulfonyl-3,4-dihydro-1H-isoquinolin-1-yl]methyl]cyclohexanecarboxamide.
What is the SMILES notation for N-[[(1R)-2-(5-chloro-1,3-dimethylpyrazol-4-yl)sulfonyl-3,4-dihydro-1H-isoquinolin-1-yl]methyl]cyclohexanecarboxamide?
The canonical SMILES for N-[[(1R)-2-(5-chloro-1,3-dimethylpyrazol-4-yl)sulfonyl-3,4-dihydro-1H-isoquinolin-1-yl]methyl]cyclohexanecarboxamide is Cc1nn(C)c(Cl)c1S(=O)(=O)N1CCc2ccccc2[C@@H]1CNC(=O)C1CCCCC1.
What is the InChIKey of N-[[(1R)-2-(5-chloro-1,3-dimethylpyrazol-4-yl)sulfonyl-3,4-dihydro-1H-isoquinolin-1-yl]methyl]cyclohexanecarboxamide?
The InChIKey is VVDYIVMOFYGEST-IBGZPJMESA-N. The full InChI is InChI=1S/C22H29ClN4O3S/c1-15-20(21(23)26(2)25-15)31(29,30)27-13-12-16-8-6-7-11-18(16)19(27)14-24-22(28)17-9-4-3-5-10-17/h6-8,11,17,19H,3-5,9-10,12-14H2,1-2H3,(H,24,28)/t19-/m0/s1.
What are the key properties of N-[[(1R)-2-(5-chloro-1,3-dimethylpyrazol-4-yl)sulfonyl-3,4-dihydro-1H-isoquinolin-1-yl]methyl]cyclohexanecarboxamide?
N-[[(1R)-2-(5-chloro-1,3-dimethylpyrazol-4-yl)sulfonyl-3,4-dihydro-1H-isoquinolin-1-yl]methyl]cyclohexanecarboxamide has a molecular weight of 465.02 g/mol, XLogP of 3.37, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[[(1R)-2-(5-chloro-1,3-dimethylpyrazol-4-yl)sulfonyl-3,4-dihydro-1H-isoquinolin-1-yl]methyl]cyclohexanecarboxamide is sourced from PubChem (CID 6991298), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).