(3R)-2-ethylsulfonyl-N-methyl-N-(2-phenoxyethyl)-3,4-dihydro-1H-isoquinoline-3-carboxamide

C21H26N2O4S — CID 30840248

IUPAC(3R)-2-ethylsulfonyl-N-methyl-N-(2-phenoxyethyl)-3,4-dihydro-1H-isoquinoline-3-carboxamide
SMILESCCS(=O)(=O)N1Cc2ccccc2C[C@@H]1C(=O)N(C)CCOc1ccccc1
InChIInChI=1S/C21H26N2O4S/c1-3-28(25,26)23-16-18-10-8-7-9-17(18)15-20(23)21(24)22(2)13-14-27-19-11-5-4-6-12-19/h4-12,20H,3,13-16H2,1-2H3/t20-/m1/s1
InChIKeyAMHIUTTUVRIBTN-HXUWFJFHSA-N
MW402.52 g/mol
LogP2.30
Rot. Bonds7

About (3R)-2-ethylsulfonyl-N-methyl-N-(2-phenoxyethyl)-3,4-dihydro-1H-isoquinoline-3-carboxamide

(3R)-2-ethylsulfonyl-N-methyl-N-(2-phenoxyethyl)-3,4-dihydro-1H-isoquinoline-3-carboxamide (PubChem CID 30840248) has the molecular formula C21H26N2O4S and a molecular weight of 402.52 g/mol. Its IUPAC name is (3R)-2-ethylsulfonyl-N-methyl-N-(2-phenoxyethyl)-3,4-dihydro-1H-isoquinoline-3-carboxamide.

Molecular Properties

Compound Name(3R)-2-ethylsulfonyl-N-methyl-N-(2-phenoxyethyl)-3,4-dihydro-1H-isoquinoline-3-carboxamide
PubChem CID30840248
Molecular FormulaC21H26N2O4S
Molecular Weight402.52 g/mol
Exact Mass402.16
IUPAC Name(3R)-2-ethylsulfonyl-N-methyl-N-(2-phenoxyethyl)-3,4-dihydro-1H-isoquinoline-3-carboxamide
SMILESCCS(=O)(=O)N1Cc2ccccc2C[C@@H]1C(=O)N(C)CCOc1ccccc1
InChIInChI=1S/C21H26N2O4S/c1-3-28(25,26)23-16-18-10-8-7-9-17(18)15-20(23)21(24)22(2)13-14-27-19-11-5-4-6-12-19/h4-12,20H,3,13-16H2,1-2H3/t20-/m1/s1
InChIKeyAMHIUTTUVRIBTN-HXUWFJFHSA-N
XLogP2.30
TPSA66.92 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500402.52
LogP ≤ 52.30
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of (3R)-2-ethylsulfonyl-N-methyl-N-(2-phenoxyethyl)-3,4-dihydro-1H-isoquinoline-3-carboxamide?
The IUPAC name of (3R)-2-ethylsulfonyl-N-methyl-N-(2-phenoxyethyl)-3,4-dihydro-1H-isoquinoline-3-carboxamide (CID 30840248) is (3R)-2-ethylsulfonyl-N-methyl-N-(2-phenoxyethyl)-3,4-dihydro-1H-isoquinoline-3-carboxamide.
What is the SMILES notation for (3R)-2-ethylsulfonyl-N-methyl-N-(2-phenoxyethyl)-3,4-dihydro-1H-isoquinoline-3-carboxamide?
The canonical SMILES for (3R)-2-ethylsulfonyl-N-methyl-N-(2-phenoxyethyl)-3,4-dihydro-1H-isoquinoline-3-carboxamide is CCS(=O)(=O)N1Cc2ccccc2C[C@@H]1C(=O)N(C)CCOc1ccccc1.
What is the InChIKey of (3R)-2-ethylsulfonyl-N-methyl-N-(2-phenoxyethyl)-3,4-dihydro-1H-isoquinoline-3-carboxamide?
The InChIKey is AMHIUTTUVRIBTN-HXUWFJFHSA-N. The full InChI is InChI=1S/C21H26N2O4S/c1-3-28(25,26)23-16-18-10-8-7-9-17(18)15-20(23)21(24)22(2)13-14-27-19-11-5-4-6-12-19/h4-12,20H,3,13-16H2,1-2H3/t20-/m1/s1.
What are the key properties of (3R)-2-ethylsulfonyl-N-methyl-N-(2-phenoxyethyl)-3,4-dihydro-1H-isoquinoline-3-carboxamide?
(3R)-2-ethylsulfonyl-N-methyl-N-(2-phenoxyethyl)-3,4-dihydro-1H-isoquinoline-3-carboxamide has a molecular weight of 402.52 g/mol, XLogP of 2.30, 7 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (3R)-2-ethylsulfonyl-N-methyl-N-(2-phenoxyethyl)-3,4-dihydro-1H-isoquinoline-3-carboxamide is sourced from PubChem (CID 30840248), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).