(3R)-N-(3-chloro-4-methoxyphenyl)-2-(4-methylphenyl)sulfonyl-3,4-dihydro-1H-isoquinoline-3-carboxamide

C24H23ClN2O4S — CID 2340093

IUPAC(3R)-N-(3-chloro-4-methoxyphenyl)-2-(4-methylphenyl)sulfonyl-3,4-dihydro-1H-isoquinoline-3-carboxamide
SMILESCOc1ccc(NC(=O)[C@H]2Cc3ccccc3CN2S(=O)(=O)c2ccc(C)cc2)cc1Cl
InChIInChI=1S/C24H23ClN2O4S/c1-16-7-10-20(11-8-16)32(29,30)27-15-18-6-4-3-5-17(18)13-22(27)24(28)26-19-9-12-23(31-2)21(25)14-19/h3-12,14,22H,13,15H2,1-2H3,(H,26,28)/t22-/m1/s1
InChIKeyHQXBTHUCWZWNKD-JOCHJYFZSA-N
MW470.98 g/mol
LogP4.41
Rot. Bonds5

About (3R)-N-(3-chloro-4-methoxyphenyl)-2-(4-methylphenyl)sulfonyl-3,4-dihydro-1H-isoquinoline-3-carboxamide

(3R)-N-(3-chloro-4-methoxyphenyl)-2-(4-methylphenyl)sulfonyl-3,4-dihydro-1H-isoquinoline-3-carboxamide (PubChem CID 2340093) has the molecular formula C24H23ClN2O4S and a molecular weight of 470.98 g/mol. Its IUPAC name is (3R)-N-(3-chloro-4-methoxyphenyl)-2-(4-methylphenyl)sulfonyl-3,4-dihydro-1H-isoquinoline-3-carboxamide.

Molecular Properties

Compound Name(3R)-N-(3-chloro-4-methoxyphenyl)-2-(4-methylphenyl)sulfonyl-3,4-dihydro-1H-isoquinoline-3-carboxamide
PubChem CID2340093
Molecular FormulaC24H23ClN2O4S
Molecular Weight470.98 g/mol
Exact Mass470.11
IUPAC Name(3R)-N-(3-chloro-4-methoxyphenyl)-2-(4-methylphenyl)sulfonyl-3,4-dihydro-1H-isoquinoline-3-carboxamide
SMILESCOc1ccc(NC(=O)[C@H]2Cc3ccccc3CN2S(=O)(=O)c2ccc(C)cc2)cc1Cl
InChIInChI=1S/C24H23ClN2O4S/c1-16-7-10-20(11-8-16)32(29,30)27-15-18-6-4-3-5-17(18)13-22(27)24(28)26-19-9-12-23(31-2)21(25)14-19/h3-12,14,22H,13,15H2,1-2H3,(H,26,28)/t22-/m1/s1
InChIKeyHQXBTHUCWZWNKD-JOCHJYFZSA-N
XLogP4.41
TPSA75.71 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500470.98
LogP ≤ 54.41
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

(3S)-N-(3,4-dimethoxyphenyl)-2-(4-methylphenyl)sulfonyl-3,4-dihydro-1H-isoquinoline-3-carboxamide
CID 94072267
N-(3,4-dimethoxyphenyl)-2-(4-methoxyphenyl)sulfonyl-3,4-dihydro-1H-isoquinoline-3-carboxamide
CID 53091369
(3R)-N-(2,5-dimethoxyphenyl)-2-(4-methylphenyl)sulfonyl-3,4-dihydro-1H-isoquinoline-3-carboxamide
CID 95075354
N-(4-acetamidophenyl)-2-(4-methylphenyl)sulfonyl-3,4-dihydro-1H-isoquinoline-3-carboxamide
CID 18884730
N-(4-bromophenyl)-2-(3,4-dimethoxyphenyl)sulfonyl-3,4-dihydro-1H-isoquinoline-3-carboxamide
CID 5195264
2-(4-methylphenyl)sulfonyl-N-(3-nitrophenyl)-3,4-dihydro-1H-isoquinoline-3-carboxamide
CID 47007269
(3S)-2-(benzenesulfonyl)-N-(3-methylphenyl)-3,4-dihydro-1H-isoquinoline-3-carboxamide
CID 95075317
2-(benzenesulfonyl)-N-(3-methoxyphenyl)-3,4-dihydro-1H-isoquinoline-3-carboxamide
CID 53091295
1-(benzenesulfonyl)-N-(3-chloro-4-methoxyphenyl)pyrrolidine-2-carboxamide
CID 46482849
(2S)-1,4-bis(benzenesulfonyl)-N-(3-chloro-4-methoxyphenyl)piperazine-2-carboxamide
CID 126189925
(3S)-2-(4-methoxyphenyl)sulfonyl-N-(4-propan-2-ylphenyl)-3,4-dihydro-1H-isoquinoline-3-carboxamide
CID 95075439
(3R)-2-(4-methylphenyl)sulfonyl-N-(4-phenylmethoxyphenyl)-3,4-dihydro-1H-isoquinoline-3-carboxamide
CID 2320240

Frequently Asked Questions

What is the IUPAC name of (3R)-N-(3-chloro-4-methoxyphenyl)-2-(4-methylphenyl)sulfonyl-3,4-dihydro-1H-isoquinoline-3-carboxamide?
The IUPAC name of (3R)-N-(3-chloro-4-methoxyphenyl)-2-(4-methylphenyl)sulfonyl-3,4-dihydro-1H-isoquinoline-3-carboxamide (CID 2340093) is (3R)-N-(3-chloro-4-methoxyphenyl)-2-(4-methylphenyl)sulfonyl-3,4-dihydro-1H-isoquinoline-3-carboxamide.
What is the SMILES notation for (3R)-N-(3-chloro-4-methoxyphenyl)-2-(4-methylphenyl)sulfonyl-3,4-dihydro-1H-isoquinoline-3-carboxamide?
The canonical SMILES for (3R)-N-(3-chloro-4-methoxyphenyl)-2-(4-methylphenyl)sulfonyl-3,4-dihydro-1H-isoquinoline-3-carboxamide is COc1ccc(NC(=O)[C@H]2Cc3ccccc3CN2S(=O)(=O)c2ccc(C)cc2)cc1Cl.
What is the InChIKey of (3R)-N-(3-chloro-4-methoxyphenyl)-2-(4-methylphenyl)sulfonyl-3,4-dihydro-1H-isoquinoline-3-carboxamide?
The InChIKey is HQXBTHUCWZWNKD-JOCHJYFZSA-N. The full InChI is InChI=1S/C24H23ClN2O4S/c1-16-7-10-20(11-8-16)32(29,30)27-15-18-6-4-3-5-17(18)13-22(27)24(28)26-19-9-12-23(31-2)21(25)14-19/h3-12,14,22H,13,15H2,1-2H3,(H,26,28)/t22-/m1/s1.
What are the key properties of (3R)-N-(3-chloro-4-methoxyphenyl)-2-(4-methylphenyl)sulfonyl-3,4-dihydro-1H-isoquinoline-3-carboxamide?
(3R)-N-(3-chloro-4-methoxyphenyl)-2-(4-methylphenyl)sulfonyl-3,4-dihydro-1H-isoquinoline-3-carboxamide has a molecular weight of 470.98 g/mol, XLogP of 4.41, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (3R)-N-(3-chloro-4-methoxyphenyl)-2-(4-methylphenyl)sulfonyl-3,4-dihydro-1H-isoquinoline-3-carboxamide is sourced from PubChem (CID 2340093), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).