N-[2-(cyclopropanecarbonyl)-3,4-dihydro-1H-isoquinolin-7-yl]-4-propan-2-ylbenzenesulfonamide

C22H26N2O3S — CID 16944225

IUPACN-[2-(cyclopropanecarbonyl)-3,4-dihydro-1H-isoquinolin-7-yl]-4-propan-2-ylbenzenesulfonamide
SMILESCC(C)c1ccc(S(=O)(=O)Nc2ccc3c(c2)CN(C(=O)C2CC2)CC3)cc1
InChIInChI=1S/C22H26N2O3S/c1-15(2)16-6-9-21(10-7-16)28(26,27)23-20-8-5-17-11-12-24(14-19(17)13-20)22(25)18-3-4-18/h5-10,13,15,18,23H,3-4,11-12,14H2,1-2H3
InChIKeyDPQMVWUDGDWWAW-UHFFFAOYSA-N
MW398.53 g/mol
LogP3.91
Rot. Bonds5

About N-[2-(cyclopropanecarbonyl)-3,4-dihydro-1H-isoquinolin-7-yl]-4-propan-2-ylbenzenesulfonamide

N-[2-(cyclopropanecarbonyl)-3,4-dihydro-1H-isoquinolin-7-yl]-4-propan-2-ylbenzenesulfonamide (PubChem CID 16944225) has the molecular formula C22H26N2O3S and a molecular weight of 398.53 g/mol. Its IUPAC name is N-[2-(cyclopropanecarbonyl)-3,4-dihydro-1H-isoquinolin-7-yl]-4-propan-2-ylbenzenesulfonamide.

Molecular Properties

Compound NameN-[2-(cyclopropanecarbonyl)-3,4-dihydro-1H-isoquinolin-7-yl]-4-propan-2-ylbenzenesulfonamide
PubChem CID16944225
Molecular FormulaC22H26N2O3S
Molecular Weight398.53 g/mol
Exact Mass398.17
IUPAC NameN-[2-(cyclopropanecarbonyl)-3,4-dihydro-1H-isoquinolin-7-yl]-4-propan-2-ylbenzenesulfonamide
SMILESCC(C)c1ccc(S(=O)(=O)Nc2ccc3c(c2)CN(C(=O)C2CC2)CC3)cc1
InChIInChI=1S/C22H26N2O3S/c1-15(2)16-6-9-21(10-7-16)28(26,27)23-20-8-5-17-11-12-24(14-19(17)13-20)22(25)18-3-4-18/h5-10,13,15,18,23H,3-4,11-12,14H2,1-2H3
InChIKeyDPQMVWUDGDWWAW-UHFFFAOYSA-N
XLogP3.91
TPSA66.48 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500398.53
LogP ≤ 53.91
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of N-[2-(cyclopropanecarbonyl)-3,4-dihydro-1H-isoquinolin-7-yl]-4-propan-2-ylbenzenesulfonamide?
The IUPAC name of N-[2-(cyclopropanecarbonyl)-3,4-dihydro-1H-isoquinolin-7-yl]-4-propan-2-ylbenzenesulfonamide (CID 16944225) is N-[2-(cyclopropanecarbonyl)-3,4-dihydro-1H-isoquinolin-7-yl]-4-propan-2-ylbenzenesulfonamide.
What is the SMILES notation for N-[2-(cyclopropanecarbonyl)-3,4-dihydro-1H-isoquinolin-7-yl]-4-propan-2-ylbenzenesulfonamide?
The canonical SMILES for N-[2-(cyclopropanecarbonyl)-3,4-dihydro-1H-isoquinolin-7-yl]-4-propan-2-ylbenzenesulfonamide is CC(C)c1ccc(S(=O)(=O)Nc2ccc3c(c2)CN(C(=O)C2CC2)CC3)cc1.
What is the InChIKey of N-[2-(cyclopropanecarbonyl)-3,4-dihydro-1H-isoquinolin-7-yl]-4-propan-2-ylbenzenesulfonamide?
The InChIKey is DPQMVWUDGDWWAW-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H26N2O3S/c1-15(2)16-6-9-21(10-7-16)28(26,27)23-20-8-5-17-11-12-24(14-19(17)13-20)22(25)18-3-4-18/h5-10,13,15,18,23H,3-4,11-12,14H2,1-2H3.
What are the key properties of N-[2-(cyclopropanecarbonyl)-3,4-dihydro-1H-isoquinolin-7-yl]-4-propan-2-ylbenzenesulfonamide?
N-[2-(cyclopropanecarbonyl)-3,4-dihydro-1H-isoquinolin-7-yl]-4-propan-2-ylbenzenesulfonamide has a molecular weight of 398.53 g/mol, XLogP of 3.91, 5 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-[2-(cyclopropanecarbonyl)-3,4-dihydro-1H-isoquinolin-7-yl]-4-propan-2-ylbenzenesulfonamide is sourced from PubChem (CID 16944225), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).