1-[1-(2,3-dichlorophenyl)ethyl]-3-[2-methoxy-4-(1,2,3,4-tetrahydroisoquinolin-6-ylmethylsulfonyl)phenyl]urea

C26H27Cl2N3O4S — CID 130447345

IUPAC1-[1-(2,3-dichlorophenyl)ethyl]-3-[2-methoxy-4-(1,2,3,4-tetrahydroisoquinolin-6-ylmethylsulfonyl)phenyl]urea
SMILESCOc1cc(S(=O)(=O)Cc2ccc3c(c2)CCNC3)ccc1NC(=O)NC(C)c1cccc(Cl)c1Cl
InChIInChI=1S/C26H27Cl2N3O4S/c1-16(21-4-3-5-22(27)25(21)28)30-26(32)31-23-9-8-20(13-24(23)35-2)36(33,34)15-17-6-7-19-14-29-11-10-18(19)12-17/h3-9,12-13,16,29H,10-11,14-15H2,1-2H3,(H2,30,31,32)
InChIKeyCZDYFQAYGPTWBM-UHFFFAOYSA-N
MW548.49 g/mol
LogP5.50
Rot. Bonds7

About 1-[1-(2,3-dichlorophenyl)ethyl]-3-[2-methoxy-4-(1,2,3,4-tetrahydroisoquinolin-6-ylmethylsulfonyl)phenyl]urea

1-[1-(2,3-dichlorophenyl)ethyl]-3-[2-methoxy-4-(1,2,3,4-tetrahydroisoquinolin-6-ylmethylsulfonyl)phenyl]urea (PubChem CID 130447345) has the molecular formula C26H27Cl2N3O4S and a molecular weight of 548.49 g/mol. Its IUPAC name is 1-[1-(2,3-dichlorophenyl)ethyl]-3-[2-methoxy-4-(1,2,3,4-tetrahydroisoquinolin-6-ylmethylsulfonyl)phenyl]urea.

Molecular Properties

Compound Name1-[1-(2,3-dichlorophenyl)ethyl]-3-[2-methoxy-4-(1,2,3,4-tetrahydroisoquinolin-6-ylmethylsulfonyl)phenyl]urea
PubChem CID130447345
Molecular FormulaC26H27Cl2N3O4S
Molecular Weight548.49 g/mol
Exact Mass547.11
IUPAC Name1-[1-(2,3-dichlorophenyl)ethyl]-3-[2-methoxy-4-(1,2,3,4-tetrahydroisoquinolin-6-ylmethylsulfonyl)phenyl]urea
SMILESCOc1cc(S(=O)(=O)Cc2ccc3c(c2)CCNC3)ccc1NC(=O)NC(C)c1cccc(Cl)c1Cl
InChIInChI=1S/C26H27Cl2N3O4S/c1-16(21-4-3-5-22(27)25(21)28)30-26(32)31-23-9-8-20(13-24(23)35-2)36(33,34)15-17-6-7-19-14-29-11-10-18(19)12-17/h3-9,12-13,16,29H,10-11,14-15H2,1-2H3,(H2,30,31,32)
InChIKeyCZDYFQAYGPTWBM-UHFFFAOYSA-N
XLogP5.50
TPSA96.53 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms36
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500548.49
LogP ≤ 55.50
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

Analyze 1-[1-(2,3-dichlorophenyl)ethyl]-3-[2-methoxy-4-(1,2,3,4-tetrahydroisoquinolin-6-ylmethylsulfonyl)phenyl]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-[(1S)-1-(2-chloro-3-methylphenyl)ethyl]-3-[2-methoxy-4-(1,2,3,4-tetrahydroisoquinolin-6-ylmethylsulfonyl)phenyl]urea
CID 130467001
1-[2-methoxy-4-(1,2,3,4-tetrahydroisoquinolin-6-ylmethylsulfonyl)phenyl]-3-(1-phenylethyl)urea
CID 130447684
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-[(1R)-1-(2,3-dichlorophenyl)ethyl]-3-[4-[(4-fluoro-1,2,3,4-tetrahydroisoquinolin-6-yl)methylsulfonyl]phenyl]urea
CID 130447247
1-[4-[(2-benzyl-3,4-dihydro-1H-isoquinolin-6-yl)methylsulfonyl]phenyl]-3-[1-(2,3-dichlorophenyl)ethyl]urea
CID 130447234
1-[1-(2,3-dichloro-5-methylphenyl)ethyl]-3-[4-[(2,3-dimethyl-3,4-dihydro-1H-isoquinolin-6-yl)methylsulfonyl]-2-methoxyphenyl]urea
CID 167263723
1-[4-(2,3-dihydro-1H-isoindol-5-ylmethylsulfonyl)phenyl]-3-(1-naphthalen-1-ylethyl)urea
CID 130447567
1-[1-(2,6-difluorophenyl)ethyl]-3-[2-methoxy-4-[(2-methyl-3,4-dihydro-1H-isoquinolin-6-yl)methylsulfonyl]phenyl]urea
CID 130447276
methyl 5-(2,3-dihydro-1H-isoindol-5-ylmethylsulfonyl)-2-(1-phenylethylcarbamoylamino)benzoate
CID 130447377
1-[1-(2,3-dichloro-4-methoxyphenyl)ethyl]-3-[4-(1,2,3,4-tetrahydroisoquinolin-6-ylsulfamoyl)phenyl]urea
CID 130447604
1-[2-methoxy-4-[(2-methyl-3,4-dihydro-1H-isoquinolin-6-yl)methylsulfonyl]phenyl]-3-[1-(4-methoxyphenyl)ethyl]urea
CID 130447293

Frequently Asked Questions

What is the IUPAC name of 1-[1-(2,3-dichlorophenyl)ethyl]-3-[2-methoxy-4-(1,2,3,4-tetrahydroisoquinolin-6-ylmethylsulfonyl)phenyl]urea?
The IUPAC name of 1-[1-(2,3-dichlorophenyl)ethyl]-3-[2-methoxy-4-(1,2,3,4-tetrahydroisoquinolin-6-ylmethylsulfonyl)phenyl]urea (CID 130447345) is 1-[1-(2,3-dichlorophenyl)ethyl]-3-[2-methoxy-4-(1,2,3,4-tetrahydroisoquinolin-6-ylmethylsulfonyl)phenyl]urea.
What is the SMILES notation for 1-[1-(2,3-dichlorophenyl)ethyl]-3-[2-methoxy-4-(1,2,3,4-tetrahydroisoquinolin-6-ylmethylsulfonyl)phenyl]urea?
The canonical SMILES for 1-[1-(2,3-dichlorophenyl)ethyl]-3-[2-methoxy-4-(1,2,3,4-tetrahydroisoquinolin-6-ylmethylsulfonyl)phenyl]urea is COc1cc(S(=O)(=O)Cc2ccc3c(c2)CCNC3)ccc1NC(=O)NC(C)c1cccc(Cl)c1Cl.
What is the InChIKey of 1-[1-(2,3-dichlorophenyl)ethyl]-3-[2-methoxy-4-(1,2,3,4-tetrahydroisoquinolin-6-ylmethylsulfonyl)phenyl]urea?
The InChIKey is CZDYFQAYGPTWBM-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H27Cl2N3O4S/c1-16(21-4-3-5-22(27)25(21)28)30-26(32)31-23-9-8-20(13-24(23)35-2)36(33,34)15-17-6-7-19-14-29-11-10-18(19)12-17/h3-9,12-13,16,29H,10-11,14-15H2,1-2H3,(H2,30,31,32).
What are the key properties of 1-[1-(2,3-dichlorophenyl)ethyl]-3-[2-methoxy-4-(1,2,3,4-tetrahydroisoquinolin-6-ylmethylsulfonyl)phenyl]urea?
1-[1-(2,3-dichlorophenyl)ethyl]-3-[2-methoxy-4-(1,2,3,4-tetrahydroisoquinolin-6-ylmethylsulfonyl)phenyl]urea has a molecular weight of 548.49 g/mol, XLogP of 5.50, 7 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[1-(2,3-dichlorophenyl)ethyl]-3-[2-methoxy-4-(1,2,3,4-tetrahydroisoquinolin-6-ylmethylsulfonyl)phenyl]urea is sourced from PubChem (CID 130447345), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).