(3R)-N-(5-chloro-2-methylphenyl)-2-naphthalen-2-ylsulfonyl-3,4-dihydro-1H-isoquinoline-3-carboxamide

C27H23ClN2O3S — CID 2361558

IUPAC(3R)-N-(5-chloro-2-methylphenyl)-2-naphthalen-2-ylsulfonyl-3,4-dihydro-1H-isoquinoline-3-carboxamide
SMILESCc1ccc(Cl)cc1NC(=O)[C@H]1Cc2ccccc2CN1S(=O)(=O)c1ccc2ccccc2c1
InChIInChI=1S/C27H23ClN2O3S/c1-18-10-12-23(28)16-25(18)29-27(31)26-15-21-8-4-5-9-22(21)17-30(26)34(32,33)24-13-11-19-6-2-3-7-20(19)14-24/h2-14,16,26H,15,17H2,1H3,(H,29,31)/t26-/m1/s1
InChIKeyUDLXQRMWSUACST-AREMUKBSSA-N
MW491.01 g/mol
LogP5.56
Rot. Bonds4

About (3R)-N-(5-chloro-2-methylphenyl)-2-naphthalen-2-ylsulfonyl-3,4-dihydro-1H-isoquinoline-3-carboxamide

(3R)-N-(5-chloro-2-methylphenyl)-2-naphthalen-2-ylsulfonyl-3,4-dihydro-1H-isoquinoline-3-carboxamide (PubChem CID 2361558) has the molecular formula C27H23ClN2O3S and a molecular weight of 491.01 g/mol. Its IUPAC name is (3R)-N-(5-chloro-2-methylphenyl)-2-naphthalen-2-ylsulfonyl-3,4-dihydro-1H-isoquinoline-3-carboxamide.

Molecular Properties

Compound Name(3R)-N-(5-chloro-2-methylphenyl)-2-naphthalen-2-ylsulfonyl-3,4-dihydro-1H-isoquinoline-3-carboxamide
PubChem CID2361558
Molecular FormulaC27H23ClN2O3S
Molecular Weight491.01 g/mol
Exact Mass490.11
IUPAC Name(3R)-N-(5-chloro-2-methylphenyl)-2-naphthalen-2-ylsulfonyl-3,4-dihydro-1H-isoquinoline-3-carboxamide
SMILESCc1ccc(Cl)cc1NC(=O)[C@H]1Cc2ccccc2CN1S(=O)(=O)c1ccc2ccccc2c1
InChIInChI=1S/C27H23ClN2O3S/c1-18-10-12-23(28)16-25(18)29-27(31)26-15-21-8-4-5-9-22(21)17-30(26)34(32,33)24-13-11-19-6-2-3-7-20(19)14-24/h2-14,16,26H,15,17H2,1H3,(H,29,31)/t26-/m1/s1
InChIKeyUDLXQRMWSUACST-AREMUKBSSA-N
XLogP5.56
TPSA66.48 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500491.01
LogP ≤ 55.56
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Analyze (3R)-N-(5-chloro-2-methylphenyl)-2-naphthalen-2-ylsulfonyl-3,4-dihydro-1H-isoquinoline-3-carboxamide with MolForge

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Related Compounds

(3R)-N-(2-hydroxyethyl)-2-naphthalen-2-ylsulfonyl-3,4-dihydro-1H-isoquinoline-3-carboxamide
CID 98001570
(3S)-2-naphthalen-2-ylsulfonyl-N-(1,3,4-thiadiazol-2-yl)-3,4-dihydro-1H-isoquinoline-3-carboxamide
CID 52716317
(3S)-2-naphthalen-2-ylsulfonyl-3,4-dihydro-1H-isoquinoline-3-carboxylic acid
CID 2434906
2-(4-fluorophenyl)sulfonyl-N-(2-methylphenyl)-3,4-dihydro-1H-isoquinoline-3-carboxamide
CID 53091362
2-(4-chlorophenyl)sulfonyl-N-phenyl-3,4-dihydro-1H-isoquinoline-3-carboxamide
CID 3938805
(3S)-2-(4-chlorophenyl)sulfonyl-N-(4-methyl-1,3-thiazol-2-yl)-3,4-dihydro-1H-isoquinoline-3-carboxamide
CID 2409788
(3R)-2-(benzenesulfonyl)-N-(2,3-dimethylphenyl)-3,4-dihydro-1H-isoquinoline-3-carboxamide
CID 95075316
N-[2-hydroxy-4-(2H-tetrazol-5-yl)phenyl]-2-naphthalen-2-ylsulfonyl-3,4-dihydro-1H-isoquinoline-3-carboxamide
CID 167928345
(3S)-N-(2,4-difluorophenyl)-2-(4-methylphenyl)sulfonyl-3,4-dihydro-1H-isoquinoline-3-carboxamide
CID 126805652
(3S)-N-(2,4-dimethylphenyl)-2-(4-fluorophenyl)sulfonyl-3,4-dihydro-1H-isoquinoline-3-carboxamide
CID 992926
1,4-bis(benzenesulfonyl)-N-(5-chloro-2-methylphenyl)piperazine-2-carboxamide
CID 23728036
1-benzoyl-N-(5-chloro-2-methylphenyl)-2,3-dihydroindole-2-carboxamide
CID 20954591

Frequently Asked Questions

What is the IUPAC name of (3R)-N-(5-chloro-2-methylphenyl)-2-naphthalen-2-ylsulfonyl-3,4-dihydro-1H-isoquinoline-3-carboxamide?
The IUPAC name of (3R)-N-(5-chloro-2-methylphenyl)-2-naphthalen-2-ylsulfonyl-3,4-dihydro-1H-isoquinoline-3-carboxamide (CID 2361558) is (3R)-N-(5-chloro-2-methylphenyl)-2-naphthalen-2-ylsulfonyl-3,4-dihydro-1H-isoquinoline-3-carboxamide.
What is the SMILES notation for (3R)-N-(5-chloro-2-methylphenyl)-2-naphthalen-2-ylsulfonyl-3,4-dihydro-1H-isoquinoline-3-carboxamide?
The canonical SMILES for (3R)-N-(5-chloro-2-methylphenyl)-2-naphthalen-2-ylsulfonyl-3,4-dihydro-1H-isoquinoline-3-carboxamide is Cc1ccc(Cl)cc1NC(=O)[C@H]1Cc2ccccc2CN1S(=O)(=O)c1ccc2ccccc2c1.
What is the InChIKey of (3R)-N-(5-chloro-2-methylphenyl)-2-naphthalen-2-ylsulfonyl-3,4-dihydro-1H-isoquinoline-3-carboxamide?
The InChIKey is UDLXQRMWSUACST-AREMUKBSSA-N. The full InChI is InChI=1S/C27H23ClN2O3S/c1-18-10-12-23(28)16-25(18)29-27(31)26-15-21-8-4-5-9-22(21)17-30(26)34(32,33)24-13-11-19-6-2-3-7-20(19)14-24/h2-14,16,26H,15,17H2,1H3,(H,29,31)/t26-/m1/s1.
What are the key properties of (3R)-N-(5-chloro-2-methylphenyl)-2-naphthalen-2-ylsulfonyl-3,4-dihydro-1H-isoquinoline-3-carboxamide?
(3R)-N-(5-chloro-2-methylphenyl)-2-naphthalen-2-ylsulfonyl-3,4-dihydro-1H-isoquinoline-3-carboxamide has a molecular weight of 491.01 g/mol, XLogP of 5.56, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (3R)-N-(5-chloro-2-methylphenyl)-2-naphthalen-2-ylsulfonyl-3,4-dihydro-1H-isoquinoline-3-carboxamide is sourced from PubChem (CID 2361558), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).