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

C26H29N3O4S — CID 130447684

IUPAC1-[2-methoxy-4-(1,2,3,4-tetrahydroisoquinolin-6-ylmethylsulfonyl)phenyl]-3-(1-phenylethyl)urea
SMILESCOc1cc(S(=O)(=O)Cc2ccc3c(c2)CCNC3)ccc1NC(=O)NC(C)c1ccccc1
InChIInChI=1S/C26H29N3O4S/c1-18(20-6-4-3-5-7-20)28-26(30)29-24-11-10-23(15-25(24)33-2)34(31,32)17-19-8-9-22-16-27-13-12-21(22)14-19/h3-11,14-15,18,27H,12-13,16-17H2,1-2H3,(H2,28,29,30)
InChIKeyGZTUYWJSIGFJGO-UHFFFAOYSA-N
MW479.60 g/mol
LogP4.20
Rot. Bonds7

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

1-[2-methoxy-4-(1,2,3,4-tetrahydroisoquinolin-6-ylmethylsulfonyl)phenyl]-3-(1-phenylethyl)urea (PubChem CID 130447684) has the molecular formula C26H29N3O4S and a molecular weight of 479.60 g/mol. Its IUPAC name is 1-[2-methoxy-4-(1,2,3,4-tetrahydroisoquinolin-6-ylmethylsulfonyl)phenyl]-3-(1-phenylethyl)urea.

Molecular Properties

Compound Name1-[2-methoxy-4-(1,2,3,4-tetrahydroisoquinolin-6-ylmethylsulfonyl)phenyl]-3-(1-phenylethyl)urea
PubChem CID130447684
Molecular FormulaC26H29N3O4S
Molecular Weight479.60 g/mol
Exact Mass479.19
IUPAC Name1-[2-methoxy-4-(1,2,3,4-tetrahydroisoquinolin-6-ylmethylsulfonyl)phenyl]-3-(1-phenylethyl)urea
SMILESCOc1cc(S(=O)(=O)Cc2ccc3c(c2)CCNC3)ccc1NC(=O)NC(C)c1ccccc1
InChIInChI=1S/C26H29N3O4S/c1-18(20-6-4-3-5-7-20)28-26(30)29-24-11-10-23(15-25(24)33-2)34(31,32)17-19-8-9-22-16-27-13-12-21(22)14-19/h3-11,14-15,18,27H,12-13,16-17H2,1-2H3,(H2,28,29,30)
InChIKeyGZTUYWJSIGFJGO-UHFFFAOYSA-N
XLogP4.20
TPSA96.53 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500479.60
LogP ≤ 54.20
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

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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-[(1S)-1-(2-chloro-3-methylphenyl)ethyl]-3-[2-methoxy-4-(1,2,3,4-tetrahydroisoquinolin-6-ylmethylsulfonyl)phenyl]urea
CID 130467001
methyl 5-(2,3-dihydro-1H-isoindol-5-ylmethylsulfonyl)-2-(1-phenylethylcarbamoylamino)benzoate
CID 130447377
1-[4-[[4-(hydroxymethyl)phenyl]methylsulfonyl]-2-methoxyphenyl]-3-(1-phenylethyl)urea
CID 130447525
1-[(1S)-1-phenylethyl]-3-[4-(2,3,4,5-tetrahydro-1H-3-benzazepin-7-ylmethylsulfonyl)phenyl]urea
CID 130447565
1-[2-methoxy-4-[(2-methyl-3,4-dihydro-1H-isoquinolin-6-yl)methylsulfonyl]phenyl]-3-[1-(4-methoxyphenyl)ethyl]urea
CID 130447293
1-[(1S)-1-(2,3-dichloro-4-methoxyphenyl)ethyl]-3-[4-(1,2,3,4-tetrahydroisoquinolin-6-ylmethylsulfonyl)phenyl]urea
CID 130447352
1-[1-(2,6-difluorophenyl)ethyl]-3-[2-methoxy-4-[(2-methyl-3,4-dihydro-1H-isoquinolin-6-yl)methylsulfonyl]phenyl]urea
CID 130447276
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-[(3-oxo-1,2-dihydroisoindol-5-yl)methylsulfonyl]phenyl]-3-(1-phenylethyl)urea
CID 130447522
3-[4-(2,3-dihydro-1H-isoindol-5-ylmethylsulfonyl)-2-hydroxyphenyl]-1-methyl-1-(1-phenylethyl)urea
CID 130447422
1-[4-(2,3-dihydro-1H-isoindol-5-ylmethylsulfonyl)phenyl]-3-(1-naphthalen-1-ylethyl)urea
CID 130447567

Frequently Asked Questions

What is the IUPAC name of 1-[2-methoxy-4-(1,2,3,4-tetrahydroisoquinolin-6-ylmethylsulfonyl)phenyl]-3-(1-phenylethyl)urea?
The IUPAC name of 1-[2-methoxy-4-(1,2,3,4-tetrahydroisoquinolin-6-ylmethylsulfonyl)phenyl]-3-(1-phenylethyl)urea (CID 130447684) is 1-[2-methoxy-4-(1,2,3,4-tetrahydroisoquinolin-6-ylmethylsulfonyl)phenyl]-3-(1-phenylethyl)urea.
What is the SMILES notation for 1-[2-methoxy-4-(1,2,3,4-tetrahydroisoquinolin-6-ylmethylsulfonyl)phenyl]-3-(1-phenylethyl)urea?
The canonical SMILES for 1-[2-methoxy-4-(1,2,3,4-tetrahydroisoquinolin-6-ylmethylsulfonyl)phenyl]-3-(1-phenylethyl)urea is COc1cc(S(=O)(=O)Cc2ccc3c(c2)CCNC3)ccc1NC(=O)NC(C)c1ccccc1.
What is the InChIKey of 1-[2-methoxy-4-(1,2,3,4-tetrahydroisoquinolin-6-ylmethylsulfonyl)phenyl]-3-(1-phenylethyl)urea?
The InChIKey is GZTUYWJSIGFJGO-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H29N3O4S/c1-18(20-6-4-3-5-7-20)28-26(30)29-24-11-10-23(15-25(24)33-2)34(31,32)17-19-8-9-22-16-27-13-12-21(22)14-19/h3-11,14-15,18,27H,12-13,16-17H2,1-2H3,(H2,28,29,30).
What are the key properties of 1-[2-methoxy-4-(1,2,3,4-tetrahydroisoquinolin-6-ylmethylsulfonyl)phenyl]-3-(1-phenylethyl)urea?
1-[2-methoxy-4-(1,2,3,4-tetrahydroisoquinolin-6-ylmethylsulfonyl)phenyl]-3-(1-phenylethyl)urea has a molecular weight of 479.60 g/mol, XLogP of 4.20, 7 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[2-methoxy-4-(1,2,3,4-tetrahydroisoquinolin-6-ylmethylsulfonyl)phenyl]-3-(1-phenylethyl)urea is sourced from PubChem (CID 130447684), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).