[3-[(4-bromophenyl)methyl]-3-hydroxypyrrolidin-1-yl]-[2-(2,6-dichlorophenyl)sulfonyl-3,4-dihydro-1H-isoquinolin-3-yl]methanone

C27H25BrCl2N2O4S — CID 166353205

IUPAC[3-[(4-bromophenyl)methyl]-3-hydroxypyrrolidin-1-yl]-[2-(2,6-dichlorophenyl)sulfonyl-3,4-dihydro-1H-isoquinolin-3-yl]methanone
SMILESO=C(C1Cc2ccccc2CN1S(=O)(=O)c1c(Cl)cccc1Cl)N1CCC(O)(Cc2ccc(Br)cc2)C1
InChIInChI=1S/C27H25BrCl2N2O4S/c28-21-10-8-18(9-11-21)15-27(34)12-13-31(17-27)26(33)24-14-19-4-1-2-5-20(19)16-32(24)37(35,36)25-22(29)6-3-7-23(25)30/h1-11,24,34H,12-17H2
InChIKeyGNESXQNXBPYRSK-UHFFFAOYSA-N
MW624.38 g/mol
LogP5.08
Rot. Bonds5

About [3-[(4-bromophenyl)methyl]-3-hydroxypyrrolidin-1-yl]-[2-(2,6-dichlorophenyl)sulfonyl-3,4-dihydro-1H-isoquinolin-3-yl]methanone

[3-[(4-bromophenyl)methyl]-3-hydroxypyrrolidin-1-yl]-[2-(2,6-dichlorophenyl)sulfonyl-3,4-dihydro-1H-isoquinolin-3-yl]methanone (PubChem CID 166353205) has the molecular formula C27H25BrCl2N2O4S and a molecular weight of 624.38 g/mol. Its IUPAC name is [3-[(4-bromophenyl)methyl]-3-hydroxypyrrolidin-1-yl]-[2-(2,6-dichlorophenyl)sulfonyl-3,4-dihydro-1H-isoquinolin-3-yl]methanone.

Molecular Properties

Compound Name[3-[(4-bromophenyl)methyl]-3-hydroxypyrrolidin-1-yl]-[2-(2,6-dichlorophenyl)sulfonyl-3,4-dihydro-1H-isoquinolin-3-yl]methanone
PubChem CID166353205
Molecular FormulaC27H25BrCl2N2O4S
Molecular Weight624.38 g/mol
Exact Mass622.01
IUPAC Name[3-[(4-bromophenyl)methyl]-3-hydroxypyrrolidin-1-yl]-[2-(2,6-dichlorophenyl)sulfonyl-3,4-dihydro-1H-isoquinolin-3-yl]methanone
SMILESO=C(C1Cc2ccccc2CN1S(=O)(=O)c1c(Cl)cccc1Cl)N1CCC(O)(Cc2ccc(Br)cc2)C1
InChIInChI=1S/C27H25BrCl2N2O4S/c28-21-10-8-18(9-11-21)15-27(34)12-13-31(17-27)26(33)24-14-19-4-1-2-5-20(19)16-32(24)37(35,36)25-22(29)6-3-7-23(25)30/h1-11,24,34H,12-17H2
InChIKeyGNESXQNXBPYRSK-UHFFFAOYSA-N
XLogP5.08
TPSA77.92 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms37
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500624.38
LogP ≤ 55.08
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of [3-[(4-bromophenyl)methyl]-3-hydroxypyrrolidin-1-yl]-[2-(2,6-dichlorophenyl)sulfonyl-3,4-dihydro-1H-isoquinolin-3-yl]methanone?
The IUPAC name of [3-[(4-bromophenyl)methyl]-3-hydroxypyrrolidin-1-yl]-[2-(2,6-dichlorophenyl)sulfonyl-3,4-dihydro-1H-isoquinolin-3-yl]methanone (CID 166353205) is [3-[(4-bromophenyl)methyl]-3-hydroxypyrrolidin-1-yl]-[2-(2,6-dichlorophenyl)sulfonyl-3,4-dihydro-1H-isoquinolin-3-yl]methanone.
What is the SMILES notation for [3-[(4-bromophenyl)methyl]-3-hydroxypyrrolidin-1-yl]-[2-(2,6-dichlorophenyl)sulfonyl-3,4-dihydro-1H-isoquinolin-3-yl]methanone?
The canonical SMILES for [3-[(4-bromophenyl)methyl]-3-hydroxypyrrolidin-1-yl]-[2-(2,6-dichlorophenyl)sulfonyl-3,4-dihydro-1H-isoquinolin-3-yl]methanone is O=C(C1Cc2ccccc2CN1S(=O)(=O)c1c(Cl)cccc1Cl)N1CCC(O)(Cc2ccc(Br)cc2)C1.
What is the InChIKey of [3-[(4-bromophenyl)methyl]-3-hydroxypyrrolidin-1-yl]-[2-(2,6-dichlorophenyl)sulfonyl-3,4-dihydro-1H-isoquinolin-3-yl]methanone?
The InChIKey is GNESXQNXBPYRSK-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H25BrCl2N2O4S/c28-21-10-8-18(9-11-21)15-27(34)12-13-31(17-27)26(33)24-14-19-4-1-2-5-20(19)16-32(24)37(35,36)25-22(29)6-3-7-23(25)30/h1-11,24,34H,12-17H2.
What are the key properties of [3-[(4-bromophenyl)methyl]-3-hydroxypyrrolidin-1-yl]-[2-(2,6-dichlorophenyl)sulfonyl-3,4-dihydro-1H-isoquinolin-3-yl]methanone?
[3-[(4-bromophenyl)methyl]-3-hydroxypyrrolidin-1-yl]-[2-(2,6-dichlorophenyl)sulfonyl-3,4-dihydro-1H-isoquinolin-3-yl]methanone has a molecular weight of 624.38 g/mol, XLogP of 5.08, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [3-[(4-bromophenyl)methyl]-3-hydroxypyrrolidin-1-yl]-[2-(2,6-dichlorophenyl)sulfonyl-3,4-dihydro-1H-isoquinolin-3-yl]methanone is sourced from PubChem (CID 166353205), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).