(3R)-N-methyl-2-(4-morpholin-4-ylsulfonylphenyl)sulfonyl-3,4-dihydro-1H-isoquinoline-3-carboxamide

C21H25N3O6S2 — CID 30599334

IUPAC(3R)-N-methyl-2-(4-morpholin-4-ylsulfonylphenyl)sulfonyl-3,4-dihydro-1H-isoquinoline-3-carboxamide
SMILESCNC(=O)[C@H]1Cc2ccccc2CN1S(=O)(=O)c1ccc(S(=O)(=O)N2CCOCC2)cc1
InChIInChI=1S/C21H25N3O6S2/c1-22-21(25)20-14-16-4-2-3-5-17(16)15-24(20)32(28,29)19-8-6-18(7-9-19)31(26,27)23-10-12-30-13-11-23/h2-9,20H,10-15H2,1H3,(H,22,25)/t20-/m1/s1
InChIKeyXTYCEXQOGVEDFR-HXUWFJFHSA-N
MW479.58 g/mol
LogP0.57
Rot. Bonds5

About (3R)-N-methyl-2-(4-morpholin-4-ylsulfonylphenyl)sulfonyl-3,4-dihydro-1H-isoquinoline-3-carboxamide

(3R)-N-methyl-2-(4-morpholin-4-ylsulfonylphenyl)sulfonyl-3,4-dihydro-1H-isoquinoline-3-carboxamide (PubChem CID 30599334) has the molecular formula C21H25N3O6S2 and a molecular weight of 479.58 g/mol. Its IUPAC name is (3R)-N-methyl-2-(4-morpholin-4-ylsulfonylphenyl)sulfonyl-3,4-dihydro-1H-isoquinoline-3-carboxamide.

Molecular Properties

Compound Name(3R)-N-methyl-2-(4-morpholin-4-ylsulfonylphenyl)sulfonyl-3,4-dihydro-1H-isoquinoline-3-carboxamide
PubChem CID30599334
Molecular FormulaC21H25N3O6S2
Molecular Weight479.58 g/mol
Exact Mass479.12
IUPAC Name(3R)-N-methyl-2-(4-morpholin-4-ylsulfonylphenyl)sulfonyl-3,4-dihydro-1H-isoquinoline-3-carboxamide
SMILESCNC(=O)[C@H]1Cc2ccccc2CN1S(=O)(=O)c1ccc(S(=O)(=O)N2CCOCC2)cc1
InChIInChI=1S/C21H25N3O6S2/c1-22-21(25)20-14-16-4-2-3-5-17(16)15-24(20)32(28,29)19-8-6-18(7-9-19)31(26,27)23-10-12-30-13-11-23/h2-9,20H,10-15H2,1H3,(H,22,25)/t20-/m1/s1
InChIKeyXTYCEXQOGVEDFR-HXUWFJFHSA-N
XLogP0.57
TPSA113.09 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500479.58
LogP ≤ 50.57
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Related Compounds

N-methyl-2-(4-propylphenyl)sulfonyl-3,4-dihydro-1H-isoquinoline-3-carboxamide
CID 17486821
(3R)-2-[(6-chloro-3-pyridinyl)sulfonyl]-N-methyl-3,4-dihydro-1H-isoquinoline-3-carboxamide
CID 30397839
(3R)-2-(4-methoxyphenyl)sulfonyl-N-(2-morpholin-4-ylphenyl)-3,4-dihydro-1H-isoquinoline-3-carboxamide
CID 2362497
(3R)-2-(3-acetylphenyl)sulfonyl-N-methyl-3,4-dihydro-1H-isoquinoline-3-carboxamide
CID 30599319
2-(benzenesulfonyl)-N-hydroxy-3,4-dihydro-1H-isoquinoline-3-carboxamide
CID 23523894
N-hydroxy-2-(4-methoxyphenyl)sulfonyl-3,4-dihydro-1H-isoquinoline-3-carboxamide
CID 4229
(3R)-N-hydroxy-2-(4-methoxyphenyl)sulfonyl-3,4-dihydro-1H-isoquinoline-3-carboxamide
CID 10761128
(3R)-2-ethylsulfonyl-N-(4-piperidin-1-ylsulfonylphenyl)-3,4-dihydro-1H-isoquinoline-3-carboxamide
CID 2479613
(3S)-2-[2-(4-morpholin-4-ylsulfonylanilino)-2-oxoethyl]-3,4-dihydro-1H-isoquinoline-3-carboxamide
CID 55934907
N-(4-acetamidophenyl)-2-(4-methylphenyl)sulfonyl-3,4-dihydro-1H-isoquinoline-3-carboxamide
CID 18884730
2-(benzenesulfonyl)-N-(2-methoxy-5-piperidin-1-ylsulfonylphenyl)-3,4-dihydro-1H-isoquinoline-3-carboxamide
CID 4854384
(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-methyl-2-(4-morpholin-4-ylsulfonylphenyl)sulfonyl-3,4-dihydro-1H-isoquinoline-3-carboxamide?
The IUPAC name of (3R)-N-methyl-2-(4-morpholin-4-ylsulfonylphenyl)sulfonyl-3,4-dihydro-1H-isoquinoline-3-carboxamide (CID 30599334) is (3R)-N-methyl-2-(4-morpholin-4-ylsulfonylphenyl)sulfonyl-3,4-dihydro-1H-isoquinoline-3-carboxamide.
What is the SMILES notation for (3R)-N-methyl-2-(4-morpholin-4-ylsulfonylphenyl)sulfonyl-3,4-dihydro-1H-isoquinoline-3-carboxamide?
The canonical SMILES for (3R)-N-methyl-2-(4-morpholin-4-ylsulfonylphenyl)sulfonyl-3,4-dihydro-1H-isoquinoline-3-carboxamide is CNC(=O)[C@H]1Cc2ccccc2CN1S(=O)(=O)c1ccc(S(=O)(=O)N2CCOCC2)cc1.
What is the InChIKey of (3R)-N-methyl-2-(4-morpholin-4-ylsulfonylphenyl)sulfonyl-3,4-dihydro-1H-isoquinoline-3-carboxamide?
The InChIKey is XTYCEXQOGVEDFR-HXUWFJFHSA-N. The full InChI is InChI=1S/C21H25N3O6S2/c1-22-21(25)20-14-16-4-2-3-5-17(16)15-24(20)32(28,29)19-8-6-18(7-9-19)31(26,27)23-10-12-30-13-11-23/h2-9,20H,10-15H2,1H3,(H,22,25)/t20-/m1/s1.
What are the key properties of (3R)-N-methyl-2-(4-morpholin-4-ylsulfonylphenyl)sulfonyl-3,4-dihydro-1H-isoquinoline-3-carboxamide?
(3R)-N-methyl-2-(4-morpholin-4-ylsulfonylphenyl)sulfonyl-3,4-dihydro-1H-isoquinoline-3-carboxamide has a molecular weight of 479.58 g/mol, XLogP of 0.57, 5 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (3R)-N-methyl-2-(4-morpholin-4-ylsulfonylphenyl)sulfonyl-3,4-dihydro-1H-isoquinoline-3-carboxamide is sourced from PubChem (CID 30599334), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).