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

C19H20Cl2N2O3S — CID 121272951

IUPAC(1S)-2-[2-(2,6-dichlorophenyl)acetyl]-N,1-dimethyl-3,4-dihydro-1H-isoquinoline-5-sulfonamide
SMILESCNS(=O)(=O)c1cccc2c1CCN(C(=O)Cc1c(Cl)cccc1Cl)[C@H]2C
InChIInChI=1S/C19H20Cl2N2O3S/c1-12-13-5-3-8-18(27(25,26)22-2)14(13)9-10-23(12)19(24)11-15-16(20)6-4-7-17(15)21/h3-8,12,22H,9-11H2,1-2H3/t12-/m0/s1
InChIKeyKAPXIZGAXGHGPX-LBPRGKRZSA-N
MW427.35 g/mol
LogP3.59
Rot. Bonds4

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

(1S)-2-[2-(2,6-dichlorophenyl)acetyl]-N,1-dimethyl-3,4-dihydro-1H-isoquinoline-5-sulfonamide (PubChem CID 121272951) has the molecular formula C19H20Cl2N2O3S and a molecular weight of 427.35 g/mol. Its IUPAC name is (1S)-2-[2-(2,6-dichlorophenyl)acetyl]-N,1-dimethyl-3,4-dihydro-1H-isoquinoline-5-sulfonamide.

Molecular Properties

Compound Name(1S)-2-[2-(2,6-dichlorophenyl)acetyl]-N,1-dimethyl-3,4-dihydro-1H-isoquinoline-5-sulfonamide
PubChem CID121272951
Molecular FormulaC19H20Cl2N2O3S
Molecular Weight427.35 g/mol
Exact Mass426.06
IUPAC Name(1S)-2-[2-(2,6-dichlorophenyl)acetyl]-N,1-dimethyl-3,4-dihydro-1H-isoquinoline-5-sulfonamide
SMILESCNS(=O)(=O)c1cccc2c1CCN(C(=O)Cc1c(Cl)cccc1Cl)[C@H]2C
InChIInChI=1S/C19H20Cl2N2O3S/c1-12-13-5-3-8-18(27(25,26)22-2)14(13)9-10-23(12)19(24)11-15-16(20)6-4-7-17(15)21/h3-8,12,22H,9-11H2,1-2H3/t12-/m0/s1
InChIKeyKAPXIZGAXGHGPX-LBPRGKRZSA-N
XLogP3.59
TPSA66.48 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500427.35
LogP ≤ 53.59
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]-N,1-dimethyl-3,4-dihydro-1H-isoquinoline-5-sulfonamide?
The IUPAC name of (1S)-2-[2-(2,6-dichlorophenyl)acetyl]-N,1-dimethyl-3,4-dihydro-1H-isoquinoline-5-sulfonamide (CID 121272951) is (1S)-2-[2-(2,6-dichlorophenyl)acetyl]-N,1-dimethyl-3,4-dihydro-1H-isoquinoline-5-sulfonamide.
What is the SMILES notation for (1S)-2-[2-(2,6-dichlorophenyl)acetyl]-N,1-dimethyl-3,4-dihydro-1H-isoquinoline-5-sulfonamide?
The canonical SMILES for (1S)-2-[2-(2,6-dichlorophenyl)acetyl]-N,1-dimethyl-3,4-dihydro-1H-isoquinoline-5-sulfonamide is CNS(=O)(=O)c1cccc2c1CCN(C(=O)Cc1c(Cl)cccc1Cl)[C@H]2C.
What is the InChIKey of (1S)-2-[2-(2,6-dichlorophenyl)acetyl]-N,1-dimethyl-3,4-dihydro-1H-isoquinoline-5-sulfonamide?
The InChIKey is KAPXIZGAXGHGPX-LBPRGKRZSA-N. The full InChI is InChI=1S/C19H20Cl2N2O3S/c1-12-13-5-3-8-18(27(25,26)22-2)14(13)9-10-23(12)19(24)11-15-16(20)6-4-7-17(15)21/h3-8,12,22H,9-11H2,1-2H3/t12-/m0/s1.
What are the key properties of (1S)-2-[2-(2,6-dichlorophenyl)acetyl]-N,1-dimethyl-3,4-dihydro-1H-isoquinoline-5-sulfonamide?
(1S)-2-[2-(2,6-dichlorophenyl)acetyl]-N,1-dimethyl-3,4-dihydro-1H-isoquinoline-5-sulfonamide has a molecular weight of 427.35 g/mol, XLogP of 3.59, 4 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]-N,1-dimethyl-3,4-dihydro-1H-isoquinoline-5-sulfonamide is sourced from PubChem (CID 121272951), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).