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

C23H20F2N2O3S — CID 126805652

IUPAC(3S)-N-(2,4-difluorophenyl)-2-(4-methylphenyl)sulfonyl-3,4-dihydro-1H-isoquinoline-3-carboxamide
SMILESCc1ccc(S(=O)(=O)N2Cc3ccccc3C[C@H]2C(=O)Nc2ccc(F)cc2F)cc1
InChIInChI=1S/C23H20F2N2O3S/c1-15-6-9-19(10-7-15)31(29,30)27-14-17-5-3-2-4-16(17)12-22(27)23(28)26-21-11-8-18(24)13-20(21)25/h2-11,13,22H,12,14H2,1H3,(H,26,28)/t22-/m0/s1
InChIKeyDAYQSMXVOISKLI-QFIPXVFZSA-N
MW442.49 g/mol
LogP4.03
Rot. Bonds4

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

(3S)-N-(2,4-difluorophenyl)-2-(4-methylphenyl)sulfonyl-3,4-dihydro-1H-isoquinoline-3-carboxamide (PubChem CID 126805652) has the molecular formula C23H20F2N2O3S and a molecular weight of 442.49 g/mol. Its IUPAC name is (3S)-N-(2,4-difluorophenyl)-2-(4-methylphenyl)sulfonyl-3,4-dihydro-1H-isoquinoline-3-carboxamide.

Molecular Properties

Compound Name(3S)-N-(2,4-difluorophenyl)-2-(4-methylphenyl)sulfonyl-3,4-dihydro-1H-isoquinoline-3-carboxamide
PubChem CID126805652
Molecular FormulaC23H20F2N2O3S
Molecular Weight442.49 g/mol
Exact Mass442.12
IUPAC Name(3S)-N-(2,4-difluorophenyl)-2-(4-methylphenyl)sulfonyl-3,4-dihydro-1H-isoquinoline-3-carboxamide
SMILESCc1ccc(S(=O)(=O)N2Cc3ccccc3C[C@H]2C(=O)Nc2ccc(F)cc2F)cc1
InChIInChI=1S/C23H20F2N2O3S/c1-15-6-9-19(10-7-15)31(29,30)27-14-17-5-3-2-4-16(17)12-22(27)23(28)26-21-11-8-18(24)13-20(21)25/h2-11,13,22H,12,14H2,1H3,(H,26,28)/t22-/m0/s1
InChIKeyDAYQSMXVOISKLI-QFIPXVFZSA-N
XLogP4.03
TPSA66.48 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500442.49
LogP ≤ 54.03
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

(3S)-N-(2,4-dimethylphenyl)-2-(4-fluorophenyl)sulfonyl-3,4-dihydro-1H-isoquinoline-3-carboxamide
CID 992926
2-(4-fluorophenyl)sulfonyl-N-(2-methylphenyl)-3,4-dihydro-1H-isoquinoline-3-carboxamide
CID 53091362
(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
2-(4-methylphenyl)sulfonyl-N-(5,6,7,8-tetrahydronaphthalen-1-yl)-3,4-dihydro-1H-isoquinoline-3-carboxamide
CID 53091355
(3R)-N-(2,5-dimethoxyphenyl)-2-(4-methylphenyl)sulfonyl-3,4-dihydro-1H-isoquinoline-3-carboxamide
CID 95075354
(3S)-2-(4-fluorophenyl)sulfonyl-N-naphthalen-1-yl-3,4-dihydro-1H-isoquinoline-3-carboxamide
CID 1129371
(3S)-N-(3,5-dimethoxyphenyl)-2-(4-fluorophenyl)sulfonyl-3,4-dihydro-1H-isoquinoline-3-carboxamide
CID 40837264
(3R)-2-(4-chlorophenyl)sulfonyl-N-(3-fluorophenyl)-3,4-dihydro-1H-isoquinoline-3-carboxamide
CID 95075331
2-(4-fluorophenyl)sulfonyl-N-(5-methyl-1,3,4-thiadiazol-2-yl)-3,4-dihydro-1H-isoquinoline-3-carboxamide
CID 3934589
(3S)-N-(3,4-dimethoxyphenyl)-2-(4-methylphenyl)sulfonyl-3,4-dihydro-1H-isoquinoline-3-carboxamide
CID 94072267
(3S)-2-(4-methylphenyl)sulfonyl-N-(4-methyl-1,3-thiazol-2-yl)-3,4-dihydro-1H-isoquinoline-3-carboxamide
CID 2491195

Frequently Asked Questions

What is the IUPAC name of (3S)-N-(2,4-difluorophenyl)-2-(4-methylphenyl)sulfonyl-3,4-dihydro-1H-isoquinoline-3-carboxamide?
The IUPAC name of (3S)-N-(2,4-difluorophenyl)-2-(4-methylphenyl)sulfonyl-3,4-dihydro-1H-isoquinoline-3-carboxamide (CID 126805652) is (3S)-N-(2,4-difluorophenyl)-2-(4-methylphenyl)sulfonyl-3,4-dihydro-1H-isoquinoline-3-carboxamide.
What is the SMILES notation for (3S)-N-(2,4-difluorophenyl)-2-(4-methylphenyl)sulfonyl-3,4-dihydro-1H-isoquinoline-3-carboxamide?
The canonical SMILES for (3S)-N-(2,4-difluorophenyl)-2-(4-methylphenyl)sulfonyl-3,4-dihydro-1H-isoquinoline-3-carboxamide is Cc1ccc(S(=O)(=O)N2Cc3ccccc3C[C@H]2C(=O)Nc2ccc(F)cc2F)cc1.
What is the InChIKey of (3S)-N-(2,4-difluorophenyl)-2-(4-methylphenyl)sulfonyl-3,4-dihydro-1H-isoquinoline-3-carboxamide?
The InChIKey is DAYQSMXVOISKLI-QFIPXVFZSA-N. The full InChI is InChI=1S/C23H20F2N2O3S/c1-15-6-9-19(10-7-15)31(29,30)27-14-17-5-3-2-4-16(17)12-22(27)23(28)26-21-11-8-18(24)13-20(21)25/h2-11,13,22H,12,14H2,1H3,(H,26,28)/t22-/m0/s1.
What are the key properties of (3S)-N-(2,4-difluorophenyl)-2-(4-methylphenyl)sulfonyl-3,4-dihydro-1H-isoquinoline-3-carboxamide?
(3S)-N-(2,4-difluorophenyl)-2-(4-methylphenyl)sulfonyl-3,4-dihydro-1H-isoquinoline-3-carboxamide has a molecular weight of 442.49 g/mol, XLogP of 4.03, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (3S)-N-(2,4-difluorophenyl)-2-(4-methylphenyl)sulfonyl-3,4-dihydro-1H-isoquinoline-3-carboxamide is sourced from PubChem (CID 126805652), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).