(3R)-N-[(2-ethoxyphenyl)methyl]-2-(4-methylphenyl)sulfonyl-3,4-dihydro-1H-isoquinoline-3-carboxamide

C26H28N2O4S — CID 92730226

IUPAC(3R)-N-[(2-ethoxyphenyl)methyl]-2-(4-methylphenyl)sulfonyl-3,4-dihydro-1H-isoquinoline-3-carboxamide
SMILESCCOc1ccccc1CNC(=O)[C@H]1Cc2ccccc2CN1S(=O)(=O)c1ccc(C)cc1
InChIInChI=1S/C26H28N2O4S/c1-3-32-25-11-7-6-9-21(25)17-27-26(29)24-16-20-8-4-5-10-22(20)18-28(24)33(30,31)23-14-12-19(2)13-15-23/h4-15,24H,3,16-18H2,1-2H3,(H,27,29)/t24-/m1/s1
InChIKeyRWQXEKVGHXHXRI-XMMPIXPASA-N
MW464.59 g/mol
LogP3.83
Rot. Bonds7

About (3R)-N-[(2-ethoxyphenyl)methyl]-2-(4-methylphenyl)sulfonyl-3,4-dihydro-1H-isoquinoline-3-carboxamide

(3R)-N-[(2-ethoxyphenyl)methyl]-2-(4-methylphenyl)sulfonyl-3,4-dihydro-1H-isoquinoline-3-carboxamide (PubChem CID 92730226) has the molecular formula C26H28N2O4S and a molecular weight of 464.59 g/mol. Its IUPAC name is (3R)-N-[(2-ethoxyphenyl)methyl]-2-(4-methylphenyl)sulfonyl-3,4-dihydro-1H-isoquinoline-3-carboxamide.

Molecular Properties

Compound Name(3R)-N-[(2-ethoxyphenyl)methyl]-2-(4-methylphenyl)sulfonyl-3,4-dihydro-1H-isoquinoline-3-carboxamide
PubChem CID92730226
Molecular FormulaC26H28N2O4S
Molecular Weight464.59 g/mol
Exact Mass464.18
IUPAC Name(3R)-N-[(2-ethoxyphenyl)methyl]-2-(4-methylphenyl)sulfonyl-3,4-dihydro-1H-isoquinoline-3-carboxamide
SMILESCCOc1ccccc1CNC(=O)[C@H]1Cc2ccccc2CN1S(=O)(=O)c1ccc(C)cc1
InChIInChI=1S/C26H28N2O4S/c1-3-32-25-11-7-6-9-21(25)17-27-26(29)24-16-20-8-4-5-10-22(20)18-28(24)33(30,31)23-14-12-19(2)13-15-23/h4-15,24H,3,16-18H2,1-2H3,(H,27,29)/t24-/m1/s1
InChIKeyRWQXEKVGHXHXRI-XMMPIXPASA-N
XLogP3.83
TPSA75.71 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500464.59
LogP ≤ 53.83
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

(3R)-2-(4-chlorophenyl)sulfonyl-N-[(4-methylphenyl)methyl]-3,4-dihydro-1H-isoquinoline-3-carboxamide
CID 95075326
N-[(4-ethoxyphenyl)methyl]-2-(4-fluorophenyl)sulfonyl-3,4-dihydro-1H-isoquinoline-3-carboxamide
CID 50804380
(3R)-2-(4-methylphenyl)sulfonyl-N-[(4-propan-2-yloxyphenyl)methyl]-3,4-dihydro-1H-isoquinoline-3-carboxamide
CID 92715872
(3R)-2-(benzenesulfonyl)-N-[(2-fluorophenyl)methyl]-3,4-dihydro-1H-isoquinoline-3-carboxamide
CID 2484646
(3R)-2-(benzenesulfonyl)-N-[(4-ethylphenyl)methyl]-3,4-dihydro-1H-isoquinoline-3-carboxamide
CID 95075288
(3S)-2-(4-methylphenyl)sulfonyl-N-[2-(trifluoromethyl)phenyl]-3,4-dihydro-1H-isoquinoline-3-carboxamide
CID 95075334
N-(4-acetamidophenyl)-2-(4-methylphenyl)sulfonyl-3,4-dihydro-1H-isoquinoline-3-carboxamide
CID 18884730
(3R)-2-(4-ethoxyphenyl)sulfonyl-3,4-dihydro-1H-isoquinoline-3-carboxylic acid
CID 1179734
(3S)-N-(3,4-dimethoxyphenyl)-2-(4-methylphenyl)sulfonyl-3,4-dihydro-1H-isoquinoline-3-carboxamide
CID 94072267
(3R)-2-(4-methylphenyl)sulfonyl-N-(4-phenylmethoxyphenyl)-3,4-dihydro-1H-isoquinoline-3-carboxamide
CID 2320240
(3R)-N-[(4-bromophenyl)methyl]-2-(4-fluorophenyl)sulfonyl-3,4-dihydro-1H-isoquinoline-3-carboxamide
CID 40816785
(3S)-N,N-dimethyl-2-(4-methylphenyl)sulfonyl-3,4-dihydro-1H-isoquinoline-3-carboxamide
CID 1167375

Frequently Asked Questions

What is the IUPAC name of (3R)-N-[(2-ethoxyphenyl)methyl]-2-(4-methylphenyl)sulfonyl-3,4-dihydro-1H-isoquinoline-3-carboxamide?
The IUPAC name of (3R)-N-[(2-ethoxyphenyl)methyl]-2-(4-methylphenyl)sulfonyl-3,4-dihydro-1H-isoquinoline-3-carboxamide (CID 92730226) is (3R)-N-[(2-ethoxyphenyl)methyl]-2-(4-methylphenyl)sulfonyl-3,4-dihydro-1H-isoquinoline-3-carboxamide.
What is the SMILES notation for (3R)-N-[(2-ethoxyphenyl)methyl]-2-(4-methylphenyl)sulfonyl-3,4-dihydro-1H-isoquinoline-3-carboxamide?
The canonical SMILES for (3R)-N-[(2-ethoxyphenyl)methyl]-2-(4-methylphenyl)sulfonyl-3,4-dihydro-1H-isoquinoline-3-carboxamide is CCOc1ccccc1CNC(=O)[C@H]1Cc2ccccc2CN1S(=O)(=O)c1ccc(C)cc1.
What is the InChIKey of (3R)-N-[(2-ethoxyphenyl)methyl]-2-(4-methylphenyl)sulfonyl-3,4-dihydro-1H-isoquinoline-3-carboxamide?
The InChIKey is RWQXEKVGHXHXRI-XMMPIXPASA-N. The full InChI is InChI=1S/C26H28N2O4S/c1-3-32-25-11-7-6-9-21(25)17-27-26(29)24-16-20-8-4-5-10-22(20)18-28(24)33(30,31)23-14-12-19(2)13-15-23/h4-15,24H,3,16-18H2,1-2H3,(H,27,29)/t24-/m1/s1.
What are the key properties of (3R)-N-[(2-ethoxyphenyl)methyl]-2-(4-methylphenyl)sulfonyl-3,4-dihydro-1H-isoquinoline-3-carboxamide?
(3R)-N-[(2-ethoxyphenyl)methyl]-2-(4-methylphenyl)sulfonyl-3,4-dihydro-1H-isoquinoline-3-carboxamide has a molecular weight of 464.59 g/mol, XLogP of 3.83, 7 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (3R)-N-[(2-ethoxyphenyl)methyl]-2-(4-methylphenyl)sulfonyl-3,4-dihydro-1H-isoquinoline-3-carboxamide is sourced from PubChem (CID 92730226), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).