N-[(2S)-2-(3-chlorophenyl)-4-(3,4-dihydro-1H-isoquinolin-2-yl)butyl]-N-methylbenzenesulfonamide

C26H29ClN2O2S — CID 5481722

IUPACN-[(2S)-2-(3-chlorophenyl)-4-(3,4-dihydro-1H-isoquinolin-2-yl)butyl]-N-methylbenzenesulfonamide
SMILESCN(C[C@@H](CCN1CCc2ccccc2C1)c1cccc(Cl)c1)S(=O)(=O)c1ccccc1
InChIInChI=1S/C26H29ClN2O2S/c1-28(32(30,31)26-12-3-2-4-13-26)19-24(22-10-7-11-25(27)18-22)15-17-29-16-14-21-8-5-6-9-23(21)20-29/h2-13,18,24H,14-17,19-20H2,1H3/t24-/m1/s1
InChIKeyMNRVPZKOHAYRAB-XMMPIXPASA-N
MW469.05 g/mol
LogP5.19
Rot. Bonds8

About N-[(2S)-2-(3-chlorophenyl)-4-(3,4-dihydro-1H-isoquinolin-2-yl)butyl]-N-methylbenzenesulfonamide

N-[(2S)-2-(3-chlorophenyl)-4-(3,4-dihydro-1H-isoquinolin-2-yl)butyl]-N-methylbenzenesulfonamide (PubChem CID 5481722) has the molecular formula C26H29ClN2O2S and a molecular weight of 469.05 g/mol. Its IUPAC name is N-[(2S)-2-(3-chlorophenyl)-4-(3,4-dihydro-1H-isoquinolin-2-yl)butyl]-N-methylbenzenesulfonamide.

Molecular Properties

Compound NameN-[(2S)-2-(3-chlorophenyl)-4-(3,4-dihydro-1H-isoquinolin-2-yl)butyl]-N-methylbenzenesulfonamide
PubChem CID5481722
Molecular FormulaC26H29ClN2O2S
Molecular Weight469.05 g/mol
Exact Mass468.16
IUPAC NameN-[(2S)-2-(3-chlorophenyl)-4-(3,4-dihydro-1H-isoquinolin-2-yl)butyl]-N-methylbenzenesulfonamide
SMILESCN(C[C@@H](CCN1CCc2ccccc2C1)c1cccc(Cl)c1)S(=O)(=O)c1ccccc1
InChIInChI=1S/C26H29ClN2O2S/c1-28(32(30,31)26-12-3-2-4-13-26)19-24(22-10-7-11-25(27)18-22)15-17-29-16-14-21-8-5-6-9-23(21)20-29/h2-13,18,24H,14-17,19-20H2,1H3/t24-/m1/s1
InChIKeyMNRVPZKOHAYRAB-XMMPIXPASA-N
XLogP5.19
TPSA40.62 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds8
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500469.05
LogP ≤ 55.19
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of N-[(2S)-2-(3-chlorophenyl)-4-(3,4-dihydro-1H-isoquinolin-2-yl)butyl]-N-methylbenzenesulfonamide?
The IUPAC name of N-[(2S)-2-(3-chlorophenyl)-4-(3,4-dihydro-1H-isoquinolin-2-yl)butyl]-N-methylbenzenesulfonamide (CID 5481722) is N-[(2S)-2-(3-chlorophenyl)-4-(3,4-dihydro-1H-isoquinolin-2-yl)butyl]-N-methylbenzenesulfonamide.
What is the SMILES notation for N-[(2S)-2-(3-chlorophenyl)-4-(3,4-dihydro-1H-isoquinolin-2-yl)butyl]-N-methylbenzenesulfonamide?
The canonical SMILES for N-[(2S)-2-(3-chlorophenyl)-4-(3,4-dihydro-1H-isoquinolin-2-yl)butyl]-N-methylbenzenesulfonamide is CN(C[C@@H](CCN1CCc2ccccc2C1)c1cccc(Cl)c1)S(=O)(=O)c1ccccc1.
What is the InChIKey of N-[(2S)-2-(3-chlorophenyl)-4-(3,4-dihydro-1H-isoquinolin-2-yl)butyl]-N-methylbenzenesulfonamide?
The InChIKey is MNRVPZKOHAYRAB-XMMPIXPASA-N. The full InChI is InChI=1S/C26H29ClN2O2S/c1-28(32(30,31)26-12-3-2-4-13-26)19-24(22-10-7-11-25(27)18-22)15-17-29-16-14-21-8-5-6-9-23(21)20-29/h2-13,18,24H,14-17,19-20H2,1H3/t24-/m1/s1.
What are the key properties of N-[(2S)-2-(3-chlorophenyl)-4-(3,4-dihydro-1H-isoquinolin-2-yl)butyl]-N-methylbenzenesulfonamide?
N-[(2S)-2-(3-chlorophenyl)-4-(3,4-dihydro-1H-isoquinolin-2-yl)butyl]-N-methylbenzenesulfonamide has a molecular weight of 469.05 g/mol, XLogP of 5.19, 8 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(2S)-2-(3-chlorophenyl)-4-(3,4-dihydro-1H-isoquinolin-2-yl)butyl]-N-methylbenzenesulfonamide is sourced from PubChem (CID 5481722), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).