(1S)-2-[2-(2,6-dichlorophenyl)acetyl]-1-methyl-N-propan-2-yl-3,4-dihydro-1H-isoquinoline-5-sulfonamide

C21H24Cl2N2O3S — CID 121272955

IUPAC(1S)-2-[2-(2,6-dichlorophenyl)acetyl]-1-methyl-N-propan-2-yl-3,4-dihydro-1H-isoquinoline-5-sulfonamide
SMILESCC(C)NS(=O)(=O)c1cccc2c1CCN(C(=O)Cc1c(Cl)cccc1Cl)[C@H]2C
InChIInChI=1S/C21H24Cl2N2O3S/c1-13(2)24-29(27,28)20-9-4-6-15-14(3)25(11-10-16(15)20)21(26)12-17-18(22)7-5-8-19(17)23/h4-9,13-14,24H,10-12H2,1-3H3/t14-/m0/s1
InChIKeyJGKLARRANXRQIR-AWEZNQCLSA-N
MW455.41 g/mol
LogP4.37
Rot. Bonds5

About (1S)-2-[2-(2,6-dichlorophenyl)acetyl]-1-methyl-N-propan-2-yl-3,4-dihydro-1H-isoquinoline-5-sulfonamide

(1S)-2-[2-(2,6-dichlorophenyl)acetyl]-1-methyl-N-propan-2-yl-3,4-dihydro-1H-isoquinoline-5-sulfonamide (PubChem CID 121272955) has the molecular formula C21H24Cl2N2O3S and a molecular weight of 455.41 g/mol. Its IUPAC name is (1S)-2-[2-(2,6-dichlorophenyl)acetyl]-1-methyl-N-propan-2-yl-3,4-dihydro-1H-isoquinoline-5-sulfonamide.

Molecular Properties

Compound Name(1S)-2-[2-(2,6-dichlorophenyl)acetyl]-1-methyl-N-propan-2-yl-3,4-dihydro-1H-isoquinoline-5-sulfonamide
PubChem CID121272955
Molecular FormulaC21H24Cl2N2O3S
Molecular Weight455.41 g/mol
Exact Mass454.09
IUPAC Name(1S)-2-[2-(2,6-dichlorophenyl)acetyl]-1-methyl-N-propan-2-yl-3,4-dihydro-1H-isoquinoline-5-sulfonamide
SMILESCC(C)NS(=O)(=O)c1cccc2c1CCN(C(=O)Cc1c(Cl)cccc1Cl)[C@H]2C
InChIInChI=1S/C21H24Cl2N2O3S/c1-13(2)24-29(27,28)20-9-4-6-15-14(3)25(11-10-16(15)20)21(26)12-17-18(22)7-5-8-19(17)23/h4-9,13-14,24H,10-12H2,1-3H3/t14-/m0/s1
InChIKeyJGKLARRANXRQIR-AWEZNQCLSA-N
XLogP4.37
TPSA66.48 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500455.41
LogP ≤ 54.37
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of (1S)-2-[2-(2,6-dichlorophenyl)acetyl]-1-methyl-N-propan-2-yl-3,4-dihydro-1H-isoquinoline-5-sulfonamide?
The IUPAC name of (1S)-2-[2-(2,6-dichlorophenyl)acetyl]-1-methyl-N-propan-2-yl-3,4-dihydro-1H-isoquinoline-5-sulfonamide (CID 121272955) is (1S)-2-[2-(2,6-dichlorophenyl)acetyl]-1-methyl-N-propan-2-yl-3,4-dihydro-1H-isoquinoline-5-sulfonamide.
What is the SMILES notation for (1S)-2-[2-(2,6-dichlorophenyl)acetyl]-1-methyl-N-propan-2-yl-3,4-dihydro-1H-isoquinoline-5-sulfonamide?
The canonical SMILES for (1S)-2-[2-(2,6-dichlorophenyl)acetyl]-1-methyl-N-propan-2-yl-3,4-dihydro-1H-isoquinoline-5-sulfonamide is CC(C)NS(=O)(=O)c1cccc2c1CCN(C(=O)Cc1c(Cl)cccc1Cl)[C@H]2C.
What is the InChIKey of (1S)-2-[2-(2,6-dichlorophenyl)acetyl]-1-methyl-N-propan-2-yl-3,4-dihydro-1H-isoquinoline-5-sulfonamide?
The InChIKey is JGKLARRANXRQIR-AWEZNQCLSA-N. The full InChI is InChI=1S/C21H24Cl2N2O3S/c1-13(2)24-29(27,28)20-9-4-6-15-14(3)25(11-10-16(15)20)21(26)12-17-18(22)7-5-8-19(17)23/h4-9,13-14,24H,10-12H2,1-3H3/t14-/m0/s1.
What are the key properties of (1S)-2-[2-(2,6-dichlorophenyl)acetyl]-1-methyl-N-propan-2-yl-3,4-dihydro-1H-isoquinoline-5-sulfonamide?
(1S)-2-[2-(2,6-dichlorophenyl)acetyl]-1-methyl-N-propan-2-yl-3,4-dihydro-1H-isoquinoline-5-sulfonamide has a molecular weight of 455.41 g/mol, XLogP of 4.37, 5 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (1S)-2-[2-(2,6-dichlorophenyl)acetyl]-1-methyl-N-propan-2-yl-3,4-dihydro-1H-isoquinoline-5-sulfonamide is sourced from PubChem (CID 121272955), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).