1-[4-[(2-benzyl-3,4-dihydro-1H-isoquinolin-6-yl)methylsulfonyl]phenyl]-3-[1-(2,3-dichlorophenyl)ethyl]urea

C32H31Cl2N3O3S — CID 130447234

IUPAC1-[4-[(2-benzyl-3,4-dihydro-1H-isoquinolin-6-yl)methylsulfonyl]phenyl]-3-[1-(2,3-dichlorophenyl)ethyl]urea
SMILESCC(NC(=O)Nc1ccc(S(=O)(=O)Cc2ccc3c(c2)CCN(Cc2ccccc2)C3)cc1)c1cccc(Cl)c1Cl
InChIInChI=1S/C32H31Cl2N3O3S/c1-22(29-8-5-9-30(33)31(29)34)35-32(38)36-27-12-14-28(15-13-27)41(39,40)21-24-10-11-26-20-37(17-16-25(26)18-24)19-23-6-3-2-4-7-23/h2-15,18,22H,16-17,19-21H2,1H3,(H2,35,36,38)
InChIKeyLFZMNAGXVWOACV-UHFFFAOYSA-N
MW608.59 g/mol
LogP7.41
Rot. Bonds8

About 1-[4-[(2-benzyl-3,4-dihydro-1H-isoquinolin-6-yl)methylsulfonyl]phenyl]-3-[1-(2,3-dichlorophenyl)ethyl]urea

1-[4-[(2-benzyl-3,4-dihydro-1H-isoquinolin-6-yl)methylsulfonyl]phenyl]-3-[1-(2,3-dichlorophenyl)ethyl]urea (PubChem CID 130447234) has the molecular formula C32H31Cl2N3O3S and a molecular weight of 608.59 g/mol. Its IUPAC name is 1-[4-[(2-benzyl-3,4-dihydro-1H-isoquinolin-6-yl)methylsulfonyl]phenyl]-3-[1-(2,3-dichlorophenyl)ethyl]urea.

Molecular Properties

Compound Name1-[4-[(2-benzyl-3,4-dihydro-1H-isoquinolin-6-yl)methylsulfonyl]phenyl]-3-[1-(2,3-dichlorophenyl)ethyl]urea
PubChem CID130447234
Molecular FormulaC32H31Cl2N3O3S
Molecular Weight608.59 g/mol
Exact Mass607.15
IUPAC Name1-[4-[(2-benzyl-3,4-dihydro-1H-isoquinolin-6-yl)methylsulfonyl]phenyl]-3-[1-(2,3-dichlorophenyl)ethyl]urea
SMILESCC(NC(=O)Nc1ccc(S(=O)(=O)Cc2ccc3c(c2)CCN(Cc2ccccc2)C3)cc1)c1cccc(Cl)c1Cl
InChIInChI=1S/C32H31Cl2N3O3S/c1-22(29-8-5-9-30(33)31(29)34)35-32(38)36-27-12-14-28(15-13-27)41(39,40)21-24-10-11-26-20-37(17-16-25(26)18-24)19-23-6-3-2-4-7-23/h2-15,18,22H,16-17,19-21H2,1H3,(H2,35,36,38)
InChIKeyLFZMNAGXVWOACV-UHFFFAOYSA-N
XLogP7.41
TPSA78.51 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms41
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500608.59
LogP ≤ 57.41
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Analyze 1-[4-[(2-benzyl-3,4-dihydro-1H-isoquinolin-6-yl)methylsulfonyl]phenyl]-3-[1-(2,3-dichlorophenyl)ethyl]urea with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

1-[1-(2,3-dichlorophenyl)ethyl]-3-[4-[(6-methyl-5,7-dihydro-4H-thieno[2,3-c]pyridin-2-yl)methylsulfonyl]phenyl]urea
CID 130447601
1-[(1R)-1-(2,3-dichlorophenyl)ethyl]-3-[4-[(4-fluoro-1,2,3,4-tetrahydroisoquinolin-6-yl)methylsulfonyl]phenyl]urea
CID 130447247
1-[1-(2,3-dichlorophenyl)ethyl]-3-[2-methoxy-4-(1,2,3,4-tetrahydroisoquinolin-6-ylmethylsulfonyl)phenyl]urea
CID 130447345
1-[(1S)-1-phenylethyl]-3-[4-(2,3,4,5-tetrahydro-1H-3-benzazepin-7-ylmethylsulfonyl)phenyl]urea
CID 130447565
1-[4-(2,3-dihydro-1H-isoindol-5-ylmethylsulfonyl)phenyl]-3-(1-naphthalen-1-ylethyl)urea
CID 130447567
1-[1-(2-chloro-3-methylphenyl)ethyl]-3-[4-[(2-methyl-3,4-dihydro-1H-isoquinolin-6-yl)sulfamoyl]phenyl]urea
CID 145372846
1-[(1S)-1-(2,3-dichloro-4-methoxyphenyl)ethyl]-3-[4-(1,2,3,4-tetrahydroisoquinolin-6-ylmethylsulfonyl)phenyl]urea
CID 130447352
1-[1-(2,3-dichloro-4-methoxyphenyl)ethyl]-3-[2-methoxy-4-[(2-methyl-3,4-dihydro-1H-isoquinolin-6-yl)methylsulfonyl]phenyl]urea
CID 130447303
1-[4-[[2-(oxolan-2-ylmethyl)-1,3-dihydroisoindol-5-yl]methylsulfonyl]phenyl]-3-(1-phenylethyl)urea
CID 130447672
methyl 4-[[4-[[(1S)-1-(2-chloro-3-methylphenyl)ethyl]carbamoylamino]phenyl]sulfonylmethyl]benzoate
CID 130473628
1-[1-(2-chloro-5-morpholin-4-ylphenyl)ethyl]-3-[4-(2,3-dihydro-1H-isoindol-2-ium-5-ylmethylsulfonyl)phenyl]urea chloride
CID 158202615
1-[(1S)-1-(2-chloro-3-methylphenyl)ethyl]-3-[2-methoxy-4-(1,2,3,4-tetrahydroisoquinolin-6-ylmethylsulfonyl)phenyl]urea
CID 130467001

Frequently Asked Questions

What is the IUPAC name of 1-[4-[(2-benzyl-3,4-dihydro-1H-isoquinolin-6-yl)methylsulfonyl]phenyl]-3-[1-(2,3-dichlorophenyl)ethyl]urea?
The IUPAC name of 1-[4-[(2-benzyl-3,4-dihydro-1H-isoquinolin-6-yl)methylsulfonyl]phenyl]-3-[1-(2,3-dichlorophenyl)ethyl]urea (CID 130447234) is 1-[4-[(2-benzyl-3,4-dihydro-1H-isoquinolin-6-yl)methylsulfonyl]phenyl]-3-[1-(2,3-dichlorophenyl)ethyl]urea.
What is the SMILES notation for 1-[4-[(2-benzyl-3,4-dihydro-1H-isoquinolin-6-yl)methylsulfonyl]phenyl]-3-[1-(2,3-dichlorophenyl)ethyl]urea?
The canonical SMILES for 1-[4-[(2-benzyl-3,4-dihydro-1H-isoquinolin-6-yl)methylsulfonyl]phenyl]-3-[1-(2,3-dichlorophenyl)ethyl]urea is CC(NC(=O)Nc1ccc(S(=O)(=O)Cc2ccc3c(c2)CCN(Cc2ccccc2)C3)cc1)c1cccc(Cl)c1Cl.
What is the InChIKey of 1-[4-[(2-benzyl-3,4-dihydro-1H-isoquinolin-6-yl)methylsulfonyl]phenyl]-3-[1-(2,3-dichlorophenyl)ethyl]urea?
The InChIKey is LFZMNAGXVWOACV-UHFFFAOYSA-N. The full InChI is InChI=1S/C32H31Cl2N3O3S/c1-22(29-8-5-9-30(33)31(29)34)35-32(38)36-27-12-14-28(15-13-27)41(39,40)21-24-10-11-26-20-37(17-16-25(26)18-24)19-23-6-3-2-4-7-23/h2-15,18,22H,16-17,19-21H2,1H3,(H2,35,36,38).
What are the key properties of 1-[4-[(2-benzyl-3,4-dihydro-1H-isoquinolin-6-yl)methylsulfonyl]phenyl]-3-[1-(2,3-dichlorophenyl)ethyl]urea?
1-[4-[(2-benzyl-3,4-dihydro-1H-isoquinolin-6-yl)methylsulfonyl]phenyl]-3-[1-(2,3-dichlorophenyl)ethyl]urea has a molecular weight of 608.59 g/mol, XLogP of 7.41, 8 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[4-[(2-benzyl-3,4-dihydro-1H-isoquinolin-6-yl)methylsulfonyl]phenyl]-3-[1-(2,3-dichlorophenyl)ethyl]urea is sourced from PubChem (CID 130447234), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).