1-[(1R)-1-(2,3-dichlorophenyl)ethyl]-3-[4-[(4-fluoro-1,2,3,4-tetrahydroisoquinolin-6-yl)methylsulfonyl]phenyl]urea

C25H24Cl2FN3O3S — CID 130447247

IUPAC1-[(1R)-1-(2,3-dichlorophenyl)ethyl]-3-[4-[(4-fluoro-1,2,3,4-tetrahydroisoquinolin-6-yl)methylsulfonyl]phenyl]urea
SMILESC[C@@H](NC(=O)Nc1ccc(S(=O)(=O)Cc2ccc3c(c2)C(F)CNC3)cc1)c1cccc(Cl)c1Cl
InChIInChI=1S/C25H24Cl2FN3O3S/c1-15(20-3-2-4-22(26)24(20)27)30-25(32)31-18-7-9-19(10-8-18)35(33,34)14-16-5-6-17-12-29-13-23(28)21(17)11-16/h2-11,15,23,29H,12-14H2,1H3,(H2,30,31,32)/t15-,23?/m1/s1
InChIKeyGFWZYCRZAUHYQH-NKTHEXPSSA-N
MW536.46 g/mol
LogP5.96
Rot. Bonds6

About 1-[(1R)-1-(2,3-dichlorophenyl)ethyl]-3-[4-[(4-fluoro-1,2,3,4-tetrahydroisoquinolin-6-yl)methylsulfonyl]phenyl]urea

1-[(1R)-1-(2,3-dichlorophenyl)ethyl]-3-[4-[(4-fluoro-1,2,3,4-tetrahydroisoquinolin-6-yl)methylsulfonyl]phenyl]urea (PubChem CID 130447247) has the molecular formula C25H24Cl2FN3O3S and a molecular weight of 536.46 g/mol. Its IUPAC name is 1-[(1R)-1-(2,3-dichlorophenyl)ethyl]-3-[4-[(4-fluoro-1,2,3,4-tetrahydroisoquinolin-6-yl)methylsulfonyl]phenyl]urea.

Molecular Properties

Compound Name1-[(1R)-1-(2,3-dichlorophenyl)ethyl]-3-[4-[(4-fluoro-1,2,3,4-tetrahydroisoquinolin-6-yl)methylsulfonyl]phenyl]urea
PubChem CID130447247
Molecular FormulaC25H24Cl2FN3O3S
Molecular Weight536.46 g/mol
Exact Mass535.09
IUPAC Name1-[(1R)-1-(2,3-dichlorophenyl)ethyl]-3-[4-[(4-fluoro-1,2,3,4-tetrahydroisoquinolin-6-yl)methylsulfonyl]phenyl]urea
SMILESC[C@@H](NC(=O)Nc1ccc(S(=O)(=O)Cc2ccc3c(c2)C(F)CNC3)cc1)c1cccc(Cl)c1Cl
InChIInChI=1S/C25H24Cl2FN3O3S/c1-15(20-3-2-4-22(26)24(20)27)30-25(32)31-18-7-9-19(10-8-18)35(33,34)14-16-5-6-17-12-29-13-23(28)21(17)11-16/h2-11,15,23,29H,12-14H2,1H3,(H2,30,31,32)/t15-,23?/m1/s1
InChIKeyGFWZYCRZAUHYQH-NKTHEXPSSA-N
XLogP5.96
TPSA87.30 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms35
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500536.46
LogP ≤ 55.96
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

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Related Compounds

1-[1-(2,3-dichlorophenyl)ethyl]-3-[2-methoxy-4-(1,2,3,4-tetrahydroisoquinolin-6-ylmethylsulfonyl)phenyl]urea
CID 130447345
1-[4-(2,3-dihydro-1H-isoindol-5-ylmethylsulfonyl)phenyl]-3-(1-naphthalen-1-ylethyl)urea
CID 130447567
1-[4-[(2-benzyl-3,4-dihydro-1H-isoquinolin-6-yl)methylsulfonyl]phenyl]-3-[1-(2,3-dichlorophenyl)ethyl]urea
CID 130447234
1-[(1S)-1-(2,3-dichloro-4-methoxyphenyl)ethyl]-3-[4-(1,2,3,4-tetrahydroisoquinolin-6-ylmethylsulfonyl)phenyl]urea
CID 130447352
1-[(1S)-1-(2-chloro-3-methylphenyl)ethyl]-3-[2-methoxy-4-(1,2,3,4-tetrahydroisoquinolin-6-ylmethylsulfonyl)phenyl]urea
CID 130467001
1-[(2,3-dichlorophenyl)methyl]-3-[4-(2,3-dihydro-1H-isoindol-5-ylmethylsulfonyl)phenyl]urea;ethane
CID 145372952
1-[(1S)-1-phenylethyl]-3-[4-(2,3,4,5-tetrahydro-1H-3-benzazepin-7-ylmethylsulfonyl)phenyl]urea
CID 130447565
methyl 4-[[4-[[(1S)-1-(2-chloro-3-methylphenyl)ethyl]carbamoylamino]phenyl]sulfonylmethyl]benzoate
CID 130473628
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-[4-[(3-oxo-1,2-dihydroisoindol-5-yl)methylsulfonyl]phenyl]-3-(1-phenylethyl)urea
CID 130447522
1-[4-[[4-(hydroxymethyl)phenyl]methylsulfonyl]phenyl]-3-(1-naphthalen-1-ylethyl)urea
CID 130447405
1-[4-[[4-(aminomethyl)phenyl]sulfamoyl]phenyl]-3-[(1S)-1-(2-chloro-3-methylphenyl)ethyl]urea
CID 130473632

Frequently Asked Questions

What is the IUPAC name of 1-[(1R)-1-(2,3-dichlorophenyl)ethyl]-3-[4-[(4-fluoro-1,2,3,4-tetrahydroisoquinolin-6-yl)methylsulfonyl]phenyl]urea?
The IUPAC name of 1-[(1R)-1-(2,3-dichlorophenyl)ethyl]-3-[4-[(4-fluoro-1,2,3,4-tetrahydroisoquinolin-6-yl)methylsulfonyl]phenyl]urea (CID 130447247) is 1-[(1R)-1-(2,3-dichlorophenyl)ethyl]-3-[4-[(4-fluoro-1,2,3,4-tetrahydroisoquinolin-6-yl)methylsulfonyl]phenyl]urea.
What is the SMILES notation for 1-[(1R)-1-(2,3-dichlorophenyl)ethyl]-3-[4-[(4-fluoro-1,2,3,4-tetrahydroisoquinolin-6-yl)methylsulfonyl]phenyl]urea?
The canonical SMILES for 1-[(1R)-1-(2,3-dichlorophenyl)ethyl]-3-[4-[(4-fluoro-1,2,3,4-tetrahydroisoquinolin-6-yl)methylsulfonyl]phenyl]urea is C[C@@H](NC(=O)Nc1ccc(S(=O)(=O)Cc2ccc3c(c2)C(F)CNC3)cc1)c1cccc(Cl)c1Cl.
What is the InChIKey of 1-[(1R)-1-(2,3-dichlorophenyl)ethyl]-3-[4-[(4-fluoro-1,2,3,4-tetrahydroisoquinolin-6-yl)methylsulfonyl]phenyl]urea?
The InChIKey is GFWZYCRZAUHYQH-NKTHEXPSSA-N. The full InChI is InChI=1S/C25H24Cl2FN3O3S/c1-15(20-3-2-4-22(26)24(20)27)30-25(32)31-18-7-9-19(10-8-18)35(33,34)14-16-5-6-17-12-29-13-23(28)21(17)11-16/h2-11,15,23,29H,12-14H2,1H3,(H2,30,31,32)/t15-,23?/m1/s1.
What are the key properties of 1-[(1R)-1-(2,3-dichlorophenyl)ethyl]-3-[4-[(4-fluoro-1,2,3,4-tetrahydroisoquinolin-6-yl)methylsulfonyl]phenyl]urea?
1-[(1R)-1-(2,3-dichlorophenyl)ethyl]-3-[4-[(4-fluoro-1,2,3,4-tetrahydroisoquinolin-6-yl)methylsulfonyl]phenyl]urea has a molecular weight of 536.46 g/mol, XLogP of 5.96, 6 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(1R)-1-(2,3-dichlorophenyl)ethyl]-3-[4-[(4-fluoro-1,2,3,4-tetrahydroisoquinolin-6-yl)methylsulfonyl]phenyl]urea is sourced from PubChem (CID 130447247), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).