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

C22H22N2O4S — CID 98001570

IUPAC(3R)-N-(2-hydroxyethyl)-2-naphthalen-2-ylsulfonyl-3,4-dihydro-1H-isoquinoline-3-carboxamide
SMILESO=C(NCCO)[C@H]1Cc2ccccc2CN1S(=O)(=O)c1ccc2ccccc2c1
InChIInChI=1S/C22H22N2O4S/c25-12-11-23-22(26)21-14-18-7-3-4-8-19(18)15-24(21)29(27,28)20-10-9-16-5-1-2-6-17(16)13-20/h1-10,13,21,25H,11-12,14-15H2,(H,23,26)/t21-/m1/s1
InChIKeyJICNYGJJBJFGBO-OAQYLSRUSA-N
MW410.50 g/mol
LogP2.06
Rot. Bonds5

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

(3R)-N-(2-hydroxyethyl)-2-naphthalen-2-ylsulfonyl-3,4-dihydro-1H-isoquinoline-3-carboxamide (PubChem CID 98001570) has the molecular formula C22H22N2O4S and a molecular weight of 410.50 g/mol. Its IUPAC name is (3R)-N-(2-hydroxyethyl)-2-naphthalen-2-ylsulfonyl-3,4-dihydro-1H-isoquinoline-3-carboxamide.

Molecular Properties

Compound Name(3R)-N-(2-hydroxyethyl)-2-naphthalen-2-ylsulfonyl-3,4-dihydro-1H-isoquinoline-3-carboxamide
PubChem CID98001570
Molecular FormulaC22H22N2O4S
Molecular Weight410.50 g/mol
Exact Mass410.13
IUPAC Name(3R)-N-(2-hydroxyethyl)-2-naphthalen-2-ylsulfonyl-3,4-dihydro-1H-isoquinoline-3-carboxamide
SMILESO=C(NCCO)[C@H]1Cc2ccccc2CN1S(=O)(=O)c1ccc2ccccc2c1
InChIInChI=1S/C22H22N2O4S/c25-12-11-23-22(26)21-14-18-7-3-4-8-19(18)15-24(21)29(27,28)20-10-9-16-5-1-2-6-17(16)13-20/h1-10,13,21,25H,11-12,14-15H2,(H,23,26)/t21-/m1/s1
InChIKeyJICNYGJJBJFGBO-OAQYLSRUSA-N
XLogP2.06
TPSA86.71 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500410.50
LogP ≤ 52.06
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Related Compounds

(3S)-2-naphthalen-2-ylsulfonyl-3,4-dihydro-1H-isoquinoline-3-carboxylic acid
CID 2434906
(3S)-2-naphthalen-2-ylsulfonyl-N-(1,3,4-thiadiazol-2-yl)-3,4-dihydro-1H-isoquinoline-3-carboxamide
CID 52716317
2-naphthalen-2-ylsulfonyl-N-[[4-(piperidine-1-carbonyl)phenyl]methyl]-3,4-dihydro-1H-isoquinoline-3-carboxamide
CID 167797449
(3R)-N-(5-chloro-2-methylphenyl)-2-naphthalen-2-ylsulfonyl-3,4-dihydro-1H-isoquinoline-3-carboxamide
CID 2361558
2-[[(3S)-2-naphthalen-2-ylsulfonyl-3,4-dihydro-1H-isoquinoline-3-carbonyl]amino]hexanoic acid
CID 54089937
3-[[(3S)-2-(3,4-dimethoxyphenyl)sulfonyl-3,4-dihydro-1H-isoquinoline-3-carbonyl]amino]propanoic acid
CID 59109781
(3R)-N-[2-(4-fluorophenyl)ethyl]-2-(4-fluorophenyl)sulfonyl-3,4-dihydro-1H-isoquinoline-3-carboxamide
CID 2222183
(3R)-N-[2-(3,4-dimethoxyphenyl)ethyl]-2-(4-methoxyphenyl)sulfonyl-3,4-dihydro-1H-isoquinoline-3-carboxamide
CID 1187292
N-[2-hydroxy-4-(2H-tetrazol-5-yl)phenyl]-2-naphthalen-2-ylsulfonyl-3,4-dihydro-1H-isoquinoline-3-carboxamide
CID 167928345
N-(2-hydroxyethyl)-1-naphthalen-2-ylsulfonylpiperidine-4-carboxamide
CID 3911093
(3R)-2-(3,4-dimethoxyphenyl)sulfonyl-N-hexyl-3,4-dihydro-1H-isoquinoline-3-carboxamide
CID 26864527
(3S)-2-(4-fluorophenyl)sulfonyl-N-(2-morpholin-4-ium-4-ylethyl)-3,4-dihydro-1H-isoquinoline-3-carboxamide
CID 2374267

Frequently Asked Questions

What is the IUPAC name of (3R)-N-(2-hydroxyethyl)-2-naphthalen-2-ylsulfonyl-3,4-dihydro-1H-isoquinoline-3-carboxamide?
The IUPAC name of (3R)-N-(2-hydroxyethyl)-2-naphthalen-2-ylsulfonyl-3,4-dihydro-1H-isoquinoline-3-carboxamide (CID 98001570) is (3R)-N-(2-hydroxyethyl)-2-naphthalen-2-ylsulfonyl-3,4-dihydro-1H-isoquinoline-3-carboxamide.
What is the SMILES notation for (3R)-N-(2-hydroxyethyl)-2-naphthalen-2-ylsulfonyl-3,4-dihydro-1H-isoquinoline-3-carboxamide?
The canonical SMILES for (3R)-N-(2-hydroxyethyl)-2-naphthalen-2-ylsulfonyl-3,4-dihydro-1H-isoquinoline-3-carboxamide is O=C(NCCO)[C@H]1Cc2ccccc2CN1S(=O)(=O)c1ccc2ccccc2c1.
What is the InChIKey of (3R)-N-(2-hydroxyethyl)-2-naphthalen-2-ylsulfonyl-3,4-dihydro-1H-isoquinoline-3-carboxamide?
The InChIKey is JICNYGJJBJFGBO-OAQYLSRUSA-N. The full InChI is InChI=1S/C22H22N2O4S/c25-12-11-23-22(26)21-14-18-7-3-4-8-19(18)15-24(21)29(27,28)20-10-9-16-5-1-2-6-17(16)13-20/h1-10,13,21,25H,11-12,14-15H2,(H,23,26)/t21-/m1/s1.
What are the key properties of (3R)-N-(2-hydroxyethyl)-2-naphthalen-2-ylsulfonyl-3,4-dihydro-1H-isoquinoline-3-carboxamide?
(3R)-N-(2-hydroxyethyl)-2-naphthalen-2-ylsulfonyl-3,4-dihydro-1H-isoquinoline-3-carboxamide has a molecular weight of 410.50 g/mol, XLogP of 2.06, 5 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (3R)-N-(2-hydroxyethyl)-2-naphthalen-2-ylsulfonyl-3,4-dihydro-1H-isoquinoline-3-carboxamide is sourced from PubChem (CID 98001570), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).