[(3R)-2-(4-methylphenyl)sulfonyl-3,4-dihydro-1H-isoquinolin-3-yl]-(4-phenylpiperazin-1-yl)methanone

C27H29N3O3S — CID 2321362

IUPAC[(3R)-2-(4-methylphenyl)sulfonyl-3,4-dihydro-1H-isoquinolin-3-yl]-(4-phenylpiperazin-1-yl)methanone
SMILESCc1ccc(S(=O)(=O)N2Cc3ccccc3C[C@@H]2C(=O)N2CCN(c3ccccc3)CC2)cc1
InChIInChI=1S/C27H29N3O3S/c1-21-11-13-25(14-12-21)34(32,33)30-20-23-8-6-5-7-22(23)19-26(30)27(31)29-17-15-28(16-18-29)24-9-3-2-4-10-24/h2-14,26H,15-20H2,1H3/t26-/m1/s1
InChIKeyOXBGMKVDHWXDQN-AREMUKBSSA-N
MW475.61 g/mol
LogP3.46
Rot. Bonds4

About [(3R)-2-(4-methylphenyl)sulfonyl-3,4-dihydro-1H-isoquinolin-3-yl]-(4-phenylpiperazin-1-yl)methanone

[(3R)-2-(4-methylphenyl)sulfonyl-3,4-dihydro-1H-isoquinolin-3-yl]-(4-phenylpiperazin-1-yl)methanone (PubChem CID 2321362) has the molecular formula C27H29N3O3S and a molecular weight of 475.61 g/mol. Its IUPAC name is [(3R)-2-(4-methylphenyl)sulfonyl-3,4-dihydro-1H-isoquinolin-3-yl]-(4-phenylpiperazin-1-yl)methanone.

Molecular Properties

Compound Name[(3R)-2-(4-methylphenyl)sulfonyl-3,4-dihydro-1H-isoquinolin-3-yl]-(4-phenylpiperazin-1-yl)methanone
PubChem CID2321362
Molecular FormulaC27H29N3O3S
Molecular Weight475.61 g/mol
Exact Mass475.19
IUPAC Name[(3R)-2-(4-methylphenyl)sulfonyl-3,4-dihydro-1H-isoquinolin-3-yl]-(4-phenylpiperazin-1-yl)methanone
SMILESCc1ccc(S(=O)(=O)N2Cc3ccccc3C[C@@H]2C(=O)N2CCN(c3ccccc3)CC2)cc1
InChIInChI=1S/C27H29N3O3S/c1-21-11-13-25(14-12-21)34(32,33)30-20-23-8-6-5-7-22(23)19-26(30)27(31)29-17-15-28(16-18-29)24-9-3-2-4-10-24/h2-14,26H,15-20H2,1H3/t26-/m1/s1
InChIKeyOXBGMKVDHWXDQN-AREMUKBSSA-N
XLogP3.46
TPSA60.93 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500475.61
LogP ≤ 53.46
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Analyze [(3R)-2-(4-methylphenyl)sulfonyl-3,4-dihydro-1H-isoquinolin-3-yl]-(4-phenylpiperazin-1-yl)methanone with MolForge

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Related Compounds

[(3S)-2-(4-methylphenyl)sulfonyl-3,4-dihydro-1H-isoquinolin-3-yl]-pyrrolidin-1-ylmethanone
CID 41063395
(3S)-N,N-dimethyl-2-(4-methylphenyl)sulfonyl-3,4-dihydro-1H-isoquinoline-3-carboxamide
CID 1167375
(6,7-dimethoxy-3,4-dihydro-1H-isoquinolin-2-yl)-[(3R)-2-(4-methylphenyl)sulfonyl-3,4-dihydro-1H-isoquinolin-3-yl]methanone
CID 2304459
4-(4-chlorophenyl)sulfonyl-N-(4-methylphenyl)-3-(4-phenylpiperazine-1-carbonyl)piperazine-1-carboxamide
CID 134085061
(3R)-2-[4-[(E)-2-phenylethenyl]phenyl]sulfonyl-3,4-dihydro-1H-isoquinoline-3-carboxylic acid
CID 10526110
N-benzyl-N-methyl-2-(4-methylphenyl)sulfonyl-3,4-dihydro-1H-isoquinoline-3-carboxamide
CID 18884771
4-(4-cyanophenyl)sulfonyl-N-(4-methylphenyl)-3-(4-phenylpiperazine-1-carbonyl)piperazine-1-carboxamide
CID 134085066
(3R)-2-(4-chlorophenyl)sulfonyl-3,4-dihydro-1H-isoquinoline-3-carboxylic acid
CID 2356856
N-(4-acetamidophenyl)-2-(4-methylphenyl)sulfonyl-3,4-dihydro-1H-isoquinoline-3-carboxamide
CID 18884730
azepan-1-yl-(2-methylsulfonyl-3,4-dihydro-1H-isoquinolin-3-yl)methanone
CID 51147501
2,3-dihydro-1H-inden-2-yl-(4-phenylpiperazin-1-yl)methanone
CID 112532321
(3R)-2-(4-ethoxyphenyl)sulfonyl-3,4-dihydro-1H-isoquinoline-3-carboxylic acid
CID 1179734

Frequently Asked Questions

What is the IUPAC name of [(3R)-2-(4-methylphenyl)sulfonyl-3,4-dihydro-1H-isoquinolin-3-yl]-(4-phenylpiperazin-1-yl)methanone?
The IUPAC name of [(3R)-2-(4-methylphenyl)sulfonyl-3,4-dihydro-1H-isoquinolin-3-yl]-(4-phenylpiperazin-1-yl)methanone (CID 2321362) is [(3R)-2-(4-methylphenyl)sulfonyl-3,4-dihydro-1H-isoquinolin-3-yl]-(4-phenylpiperazin-1-yl)methanone.
What is the SMILES notation for [(3R)-2-(4-methylphenyl)sulfonyl-3,4-dihydro-1H-isoquinolin-3-yl]-(4-phenylpiperazin-1-yl)methanone?
The canonical SMILES for [(3R)-2-(4-methylphenyl)sulfonyl-3,4-dihydro-1H-isoquinolin-3-yl]-(4-phenylpiperazin-1-yl)methanone is Cc1ccc(S(=O)(=O)N2Cc3ccccc3C[C@@H]2C(=O)N2CCN(c3ccccc3)CC2)cc1.
What is the InChIKey of [(3R)-2-(4-methylphenyl)sulfonyl-3,4-dihydro-1H-isoquinolin-3-yl]-(4-phenylpiperazin-1-yl)methanone?
The InChIKey is OXBGMKVDHWXDQN-AREMUKBSSA-N. The full InChI is InChI=1S/C27H29N3O3S/c1-21-11-13-25(14-12-21)34(32,33)30-20-23-8-6-5-7-22(23)19-26(30)27(31)29-17-15-28(16-18-29)24-9-3-2-4-10-24/h2-14,26H,15-20H2,1H3/t26-/m1/s1.
What are the key properties of [(3R)-2-(4-methylphenyl)sulfonyl-3,4-dihydro-1H-isoquinolin-3-yl]-(4-phenylpiperazin-1-yl)methanone?
[(3R)-2-(4-methylphenyl)sulfonyl-3,4-dihydro-1H-isoquinolin-3-yl]-(4-phenylpiperazin-1-yl)methanone has a molecular weight of 475.61 g/mol, XLogP of 3.46, 4 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [(3R)-2-(4-methylphenyl)sulfonyl-3,4-dihydro-1H-isoquinolin-3-yl]-(4-phenylpiperazin-1-yl)methanone is sourced from PubChem (CID 2321362), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).