(3S)-N-(3,4-difluorophenyl)-2-(2,3,5,6-tetramethylphenyl)sulfonyl-3,4-dihydro-1H-isoquinoline-3-carboxamide

C26H26F2N2O3S — CID 2415548

IUPAC(3S)-N-(3,4-difluorophenyl)-2-(2,3,5,6-tetramethylphenyl)sulfonyl-3,4-dihydro-1H-isoquinoline-3-carboxamide
SMILESCc1cc(C)c(C)c(S(=O)(=O)N2Cc3ccccc3C[C@H]2C(=O)Nc2ccc(F)c(F)c2)c1C
InChIInChI=1S/C26H26F2N2O3S/c1-15-11-16(2)18(4)25(17(15)3)34(32,33)30-14-20-8-6-5-7-19(20)12-24(30)26(31)29-21-9-10-22(27)23(28)13-21/h5-11,13,24H,12,14H2,1-4H3,(H,29,31)/t24-/m0/s1
InChIKeySRUCWIIWUAOSGK-DEOSSOPVSA-N
MW484.57 g/mol
LogP4.95
Rot. Bonds4

About (3S)-N-(3,4-difluorophenyl)-2-(2,3,5,6-tetramethylphenyl)sulfonyl-3,4-dihydro-1H-isoquinoline-3-carboxamide

(3S)-N-(3,4-difluorophenyl)-2-(2,3,5,6-tetramethylphenyl)sulfonyl-3,4-dihydro-1H-isoquinoline-3-carboxamide (PubChem CID 2415548) has the molecular formula C26H26F2N2O3S and a molecular weight of 484.57 g/mol. Its IUPAC name is (3S)-N-(3,4-difluorophenyl)-2-(2,3,5,6-tetramethylphenyl)sulfonyl-3,4-dihydro-1H-isoquinoline-3-carboxamide.

Molecular Properties

Compound Name(3S)-N-(3,4-difluorophenyl)-2-(2,3,5,6-tetramethylphenyl)sulfonyl-3,4-dihydro-1H-isoquinoline-3-carboxamide
PubChem CID2415548
Molecular FormulaC26H26F2N2O3S
Molecular Weight484.57 g/mol
Exact Mass484.16
IUPAC Name(3S)-N-(3,4-difluorophenyl)-2-(2,3,5,6-tetramethylphenyl)sulfonyl-3,4-dihydro-1H-isoquinoline-3-carboxamide
SMILESCc1cc(C)c(C)c(S(=O)(=O)N2Cc3ccccc3C[C@H]2C(=O)Nc2ccc(F)c(F)c2)c1C
InChIInChI=1S/C26H26F2N2O3S/c1-15-11-16(2)18(4)25(17(15)3)34(32,33)30-14-20-8-6-5-7-19(20)12-24(30)26(31)29-21-9-10-22(27)23(28)13-21/h5-11,13,24H,12,14H2,1-4H3,(H,29,31)/t24-/m0/s1
InChIKeySRUCWIIWUAOSGK-DEOSSOPVSA-N
XLogP4.95
TPSA66.48 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500484.57
LogP ≤ 54.95
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

(3S)-N-(4-bromo-3-methylphenyl)-2-(2,3,5,6-tetramethylphenyl)sulfonyl-3,4-dihydro-1H-isoquinoline-3-carboxamide
CID 2409542
N-(4-cyanophenyl)-2-(2,3,5,6-tetramethylphenyl)sulfonyl-3,4-dihydro-1H-isoquinoline-3-carboxamide
CID 4037066
(3S)-N-(4-ethoxyphenyl)-2-(2,3,5,6-tetramethylphenyl)sulfonyl-3,4-dihydro-1H-isoquinoline-3-carboxamide
CID 2406054
(3S)-2-(2,3,5,6-tetramethylphenyl)sulfonyl-3,4-dihydro-1H-isoquinoline-3-carboxylate
CID 2384272
(3S)-N-(4-methyl-1,3-thiazol-2-yl)-2-(2,3,5,6-tetramethylphenyl)sulfonyl-3,4-dihydro-1H-isoquinoline-3-carboxamide
CID 2418453
(3R)-N-(4-methyl-1,3-thiazol-2-yl)-2-(2,3,5,6-tetramethylphenyl)sulfonyl-3,4-dihydro-1H-isoquinoline-3-carboxamide
CID 2418454
N-(4-acetamidophenyl)-2-(2-fluorophenyl)sulfonyl-3,4-dihydro-1H-isoquinoline-3-carboxamide
CID 3406104
(3R)-2-(4-chlorophenyl)sulfonyl-N-(3-fluorophenyl)-3,4-dihydro-1H-isoquinoline-3-carboxamide
CID 95075331
(3R)-2-(2,3,5,6-tetramethylphenyl)sulfonyl-N-[[3-(trifluoromethyl)phenyl]methyl]-3,4-dihydro-1H-isoquinoline-3-carboxamide
CID 2082512
(3S)-2-(benzenesulfonyl)-N-(3-methylphenyl)-3,4-dihydro-1H-isoquinoline-3-carboxamide
CID 95075317
2-(2,3,4,5,6-pentamethylphenyl)sulfonyl-3,4-dihydro-1H-isoquinoline-3-carboxamide
CID 42888418
N-(4-acetamidophenyl)-2-(4-methylphenyl)sulfonyl-3,4-dihydro-1H-isoquinoline-3-carboxamide
CID 18884730

Frequently Asked Questions

What is the IUPAC name of (3S)-N-(3,4-difluorophenyl)-2-(2,3,5,6-tetramethylphenyl)sulfonyl-3,4-dihydro-1H-isoquinoline-3-carboxamide?
The IUPAC name of (3S)-N-(3,4-difluorophenyl)-2-(2,3,5,6-tetramethylphenyl)sulfonyl-3,4-dihydro-1H-isoquinoline-3-carboxamide (CID 2415548) is (3S)-N-(3,4-difluorophenyl)-2-(2,3,5,6-tetramethylphenyl)sulfonyl-3,4-dihydro-1H-isoquinoline-3-carboxamide.
What is the SMILES notation for (3S)-N-(3,4-difluorophenyl)-2-(2,3,5,6-tetramethylphenyl)sulfonyl-3,4-dihydro-1H-isoquinoline-3-carboxamide?
The canonical SMILES for (3S)-N-(3,4-difluorophenyl)-2-(2,3,5,6-tetramethylphenyl)sulfonyl-3,4-dihydro-1H-isoquinoline-3-carboxamide is Cc1cc(C)c(C)c(S(=O)(=O)N2Cc3ccccc3C[C@H]2C(=O)Nc2ccc(F)c(F)c2)c1C.
What is the InChIKey of (3S)-N-(3,4-difluorophenyl)-2-(2,3,5,6-tetramethylphenyl)sulfonyl-3,4-dihydro-1H-isoquinoline-3-carboxamide?
The InChIKey is SRUCWIIWUAOSGK-DEOSSOPVSA-N. The full InChI is InChI=1S/C26H26F2N2O3S/c1-15-11-16(2)18(4)25(17(15)3)34(32,33)30-14-20-8-6-5-7-19(20)12-24(30)26(31)29-21-9-10-22(27)23(28)13-21/h5-11,13,24H,12,14H2,1-4H3,(H,29,31)/t24-/m0/s1.
What are the key properties of (3S)-N-(3,4-difluorophenyl)-2-(2,3,5,6-tetramethylphenyl)sulfonyl-3,4-dihydro-1H-isoquinoline-3-carboxamide?
(3S)-N-(3,4-difluorophenyl)-2-(2,3,5,6-tetramethylphenyl)sulfonyl-3,4-dihydro-1H-isoquinoline-3-carboxamide has a molecular weight of 484.57 g/mol, XLogP of 4.95, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (3S)-N-(3,4-difluorophenyl)-2-(2,3,5,6-tetramethylphenyl)sulfonyl-3,4-dihydro-1H-isoquinoline-3-carboxamide is sourced from PubChem (CID 2415548), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).