(3S)-2-(4-fluorophenyl)sulfonyl-N-naphthalen-1-yl-3,4-dihydro-1H-isoquinoline-3-carboxamide

C26H21FN2O3S — CID 1129371

IUPAC(3S)-2-(4-fluorophenyl)sulfonyl-N-naphthalen-1-yl-3,4-dihydro-1H-isoquinoline-3-carboxamide
SMILESO=C(Nc1cccc2ccccc12)[C@@H]1Cc2ccccc2CN1S(=O)(=O)c1ccc(F)cc1
InChIInChI=1S/C26H21FN2O3S/c27-21-12-14-22(15-13-21)33(31,32)29-17-20-8-2-1-7-19(20)16-25(29)26(30)28-24-11-5-9-18-6-3-4-10-23(18)24/h1-15,25H,16-17H2,(H,28,30)/t25-/m0/s1
InChIKeyVBRPISIUMAFQHR-VWLOTQADSA-N
MW460.53 g/mol
LogP4.73
Rot. Bonds4

About (3S)-2-(4-fluorophenyl)sulfonyl-N-naphthalen-1-yl-3,4-dihydro-1H-isoquinoline-3-carboxamide

(3S)-2-(4-fluorophenyl)sulfonyl-N-naphthalen-1-yl-3,4-dihydro-1H-isoquinoline-3-carboxamide (PubChem CID 1129371) has the molecular formula C26H21FN2O3S and a molecular weight of 460.53 g/mol. Its IUPAC name is (3S)-2-(4-fluorophenyl)sulfonyl-N-naphthalen-1-yl-3,4-dihydro-1H-isoquinoline-3-carboxamide.

Molecular Properties

Compound Name(3S)-2-(4-fluorophenyl)sulfonyl-N-naphthalen-1-yl-3,4-dihydro-1H-isoquinoline-3-carboxamide
PubChem CID1129371
Molecular FormulaC26H21FN2O3S
Molecular Weight460.53 g/mol
Exact Mass460.13
IUPAC Name(3S)-2-(4-fluorophenyl)sulfonyl-N-naphthalen-1-yl-3,4-dihydro-1H-isoquinoline-3-carboxamide
SMILESO=C(Nc1cccc2ccccc12)[C@@H]1Cc2ccccc2CN1S(=O)(=O)c1ccc(F)cc1
InChIInChI=1S/C26H21FN2O3S/c27-21-12-14-22(15-13-21)33(31,32)29-17-20-8-2-1-7-19(20)16-25(29)26(30)28-24-11-5-9-18-6-3-4-10-23(18)24/h1-15,25H,16-17H2,(H,28,30)/t25-/m0/s1
InChIKeyVBRPISIUMAFQHR-VWLOTQADSA-N
XLogP4.73
TPSA66.48 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500460.53
LogP ≤ 54.73
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

2-(4-fluorophenyl)sulfonyl-N-(2-methylphenyl)-3,4-dihydro-1H-isoquinoline-3-carboxamide
CID 53091362
(3S)-N-(2,4-dimethylphenyl)-2-(4-fluorophenyl)sulfonyl-3,4-dihydro-1H-isoquinoline-3-carboxamide
CID 992926
(3S)-N-(2,4-difluorophenyl)-2-(4-methylphenyl)sulfonyl-3,4-dihydro-1H-isoquinoline-3-carboxamide
CID 126805652
N-[4-(diethylamino)phenyl]-2-(4-fluorophenyl)sulfonyl-3,4-dihydro-1H-isoquinoline-3-carboxamide
CID 4649048
(3R)-N-[2-(4-fluorophenyl)ethyl]-2-(4-fluorophenyl)sulfonyl-3,4-dihydro-1H-isoquinoline-3-carboxamide
CID 2222183
(3R)-N-[(4-bromophenyl)methyl]-2-(4-fluorophenyl)sulfonyl-3,4-dihydro-1H-isoquinoline-3-carboxamide
CID 40816785
(3S)-N-(3,5-dimethoxyphenyl)-2-(4-fluorophenyl)sulfonyl-3,4-dihydro-1H-isoquinoline-3-carboxamide
CID 40837264
(3R)-2-(benzenesulfonyl)-N-(2,3-dimethylphenyl)-3,4-dihydro-1H-isoquinoline-3-carboxamide
CID 95075316
N-(2-cyanopropan-2-yl)-2-(4-fluorophenyl)sulfonyl-3,4-dihydro-1H-isoquinoline-3-carboxamide
CID 2904268
2-(4-fluorophenyl)sulfonyl-N-(5-methyl-1,3,4-thiadiazol-2-yl)-3,4-dihydro-1H-isoquinoline-3-carboxamide
CID 3934589
(3S)-N-[4-(difluoromethoxy)phenyl]-2-(4-fluorophenyl)sulfonyl-3,4-dihydro-1H-isoquinoline-3-carboxamide
CID 2377439
(3R)-2-(4-chlorophenyl)sulfonyl-N-(3-fluorophenyl)-3,4-dihydro-1H-isoquinoline-3-carboxamide
CID 95075331

Frequently Asked Questions

What is the IUPAC name of (3S)-2-(4-fluorophenyl)sulfonyl-N-naphthalen-1-yl-3,4-dihydro-1H-isoquinoline-3-carboxamide?
The IUPAC name of (3S)-2-(4-fluorophenyl)sulfonyl-N-naphthalen-1-yl-3,4-dihydro-1H-isoquinoline-3-carboxamide (CID 1129371) is (3S)-2-(4-fluorophenyl)sulfonyl-N-naphthalen-1-yl-3,4-dihydro-1H-isoquinoline-3-carboxamide.
What is the SMILES notation for (3S)-2-(4-fluorophenyl)sulfonyl-N-naphthalen-1-yl-3,4-dihydro-1H-isoquinoline-3-carboxamide?
The canonical SMILES for (3S)-2-(4-fluorophenyl)sulfonyl-N-naphthalen-1-yl-3,4-dihydro-1H-isoquinoline-3-carboxamide is O=C(Nc1cccc2ccccc12)[C@@H]1Cc2ccccc2CN1S(=O)(=O)c1ccc(F)cc1.
What is the InChIKey of (3S)-2-(4-fluorophenyl)sulfonyl-N-naphthalen-1-yl-3,4-dihydro-1H-isoquinoline-3-carboxamide?
The InChIKey is VBRPISIUMAFQHR-VWLOTQADSA-N. The full InChI is InChI=1S/C26H21FN2O3S/c27-21-12-14-22(15-13-21)33(31,32)29-17-20-8-2-1-7-19(20)16-25(29)26(30)28-24-11-5-9-18-6-3-4-10-23(18)24/h1-15,25H,16-17H2,(H,28,30)/t25-/m0/s1.
What are the key properties of (3S)-2-(4-fluorophenyl)sulfonyl-N-naphthalen-1-yl-3,4-dihydro-1H-isoquinoline-3-carboxamide?
(3S)-2-(4-fluorophenyl)sulfonyl-N-naphthalen-1-yl-3,4-dihydro-1H-isoquinoline-3-carboxamide has a molecular weight of 460.53 g/mol, XLogP of 4.73, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (3S)-2-(4-fluorophenyl)sulfonyl-N-naphthalen-1-yl-3,4-dihydro-1H-isoquinoline-3-carboxamide is sourced from PubChem (CID 1129371), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).