methyl 5-(2,3-dihydro-1H-isoindol-5-ylmethylsulfonyl)-2-(1-phenylethylcarbamoylamino)benzoate

C26H27N3O5S — CID 130447377

IUPACmethyl 5-(2,3-dihydro-1H-isoindol-5-ylmethylsulfonyl)-2-(1-phenylethylcarbamoylamino)benzoate
SMILESCOC(=O)c1cc(S(=O)(=O)Cc2ccc3c(c2)CNC3)ccc1NC(=O)NC(C)c1ccccc1
InChIInChI=1S/C26H27N3O5S/c1-17(19-6-4-3-5-7-19)28-26(31)29-24-11-10-22(13-23(24)25(30)34-2)35(32,33)16-18-8-9-20-14-27-15-21(20)12-18/h3-13,17,27H,14-16H2,1-2H3,(H2,28,29,31)
InChIKeyAFRDIVCWFLRXKH-UHFFFAOYSA-N
MW493.59 g/mol
LogP3.93
Rot. Bonds7

About methyl 5-(2,3-dihydro-1H-isoindol-5-ylmethylsulfonyl)-2-(1-phenylethylcarbamoylamino)benzoate

methyl 5-(2,3-dihydro-1H-isoindol-5-ylmethylsulfonyl)-2-(1-phenylethylcarbamoylamino)benzoate (PubChem CID 130447377) has the molecular formula C26H27N3O5S and a molecular weight of 493.59 g/mol. Its IUPAC name is methyl 5-(2,3-dihydro-1H-isoindol-5-ylmethylsulfonyl)-2-(1-phenylethylcarbamoylamino)benzoate.

Molecular Properties

Compound Namemethyl 5-(2,3-dihydro-1H-isoindol-5-ylmethylsulfonyl)-2-(1-phenylethylcarbamoylamino)benzoate
PubChem CID130447377
Molecular FormulaC26H27N3O5S
Molecular Weight493.59 g/mol
Exact Mass493.17
IUPAC Namemethyl 5-(2,3-dihydro-1H-isoindol-5-ylmethylsulfonyl)-2-(1-phenylethylcarbamoylamino)benzoate
SMILESCOC(=O)c1cc(S(=O)(=O)Cc2ccc3c(c2)CNC3)ccc1NC(=O)NC(C)c1ccccc1
InChIInChI=1S/C26H27N3O5S/c1-17(19-6-4-3-5-7-19)28-26(31)29-24-11-10-22(13-23(24)25(30)34-2)35(32,33)16-18-8-9-20-14-27-15-21(20)12-18/h3-13,17,27H,14-16H2,1-2H3,(H2,28,29,31)
InChIKeyAFRDIVCWFLRXKH-UHFFFAOYSA-N
XLogP3.93
TPSA113.60 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms35
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500493.59
LogP ≤ 53.93
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

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Related Compounds

1-[2-methoxy-4-(1,2,3,4-tetrahydroisoquinolin-6-ylmethylsulfonyl)phenyl]-3-(1-phenylethyl)urea
CID 130447684
1-[(1S)-1-phenylethyl]-3-[4-(2,3,4,5-tetrahydro-1H-3-benzazepin-7-ylmethylsulfonyl)phenyl]urea
CID 130447565
1-[4-[[4-(hydroxymethyl)phenyl]methylsulfonyl]-2-methoxyphenyl]-3-(1-phenylethyl)urea
CID 130447525
3-[4-(2,3-dihydro-1H-isoindol-5-ylmethylsulfonyl)-2-hydroxyphenyl]-1-methyl-1-(1-phenylethyl)urea
CID 130447422
1-(1-cyclohexa-1,5-dien-1-ylethyl)-3-[4-(2,3-dihydro-1H-isoindol-5-ylmethylsulfonyl)-2-(hydroxymethyl)phenyl]urea
CID 167263816
1-[4-(2,3-dihydro-1H-isoindol-5-ylmethylsulfonyl)phenyl]-3-(1-naphthalen-1-ylethyl)urea
CID 130447567
1-[1-(2,3-dichlorophenyl)ethyl]-3-[2-methoxy-4-(1,2,3,4-tetrahydroisoquinolin-6-ylmethylsulfonyl)phenyl]urea
CID 130447345
1-[4-[(3-oxo-1,2-dihydroisoindol-5-yl)methylsulfonyl]phenyl]-3-(1-phenylethyl)urea
CID 130447522
1-[(1S)-1-(2-chloro-3-methylphenyl)ethyl]-3-[2-methoxy-4-(1,2,3,4-tetrahydroisoquinolin-6-ylmethylsulfonyl)phenyl]urea
CID 130467001
3-[4-(2,3-dihydro-1H-isoindol-5-ylmethylsulfonyl)phenyl]-1-nitroso-1-(1-phenylethyl)urea
CID 167264312
1-[4-(2,3-dihydro-1H-isoindol-5-ylmethyl-methylidene-oxo-λ6-sulfanyl)phenyl]-3-(1-pyridin-3-ylethyl)urea;molecular hydrogen
CID 145372875
1-[4-(2,3-dihydro-1H-isoindol-2-ium-5-ylmethylsulfonyl)-2-(1-methylpyrazol-4-yl)phenyl]-3-(1-phenylethyl)urea
CID 140810573

Frequently Asked Questions

What is the IUPAC name of methyl 5-(2,3-dihydro-1H-isoindol-5-ylmethylsulfonyl)-2-(1-phenylethylcarbamoylamino)benzoate?
The IUPAC name of methyl 5-(2,3-dihydro-1H-isoindol-5-ylmethylsulfonyl)-2-(1-phenylethylcarbamoylamino)benzoate (CID 130447377) is methyl 5-(2,3-dihydro-1H-isoindol-5-ylmethylsulfonyl)-2-(1-phenylethylcarbamoylamino)benzoate.
What is the SMILES notation for methyl 5-(2,3-dihydro-1H-isoindol-5-ylmethylsulfonyl)-2-(1-phenylethylcarbamoylamino)benzoate?
The canonical SMILES for methyl 5-(2,3-dihydro-1H-isoindol-5-ylmethylsulfonyl)-2-(1-phenylethylcarbamoylamino)benzoate is COC(=O)c1cc(S(=O)(=O)Cc2ccc3c(c2)CNC3)ccc1NC(=O)NC(C)c1ccccc1.
What is the InChIKey of methyl 5-(2,3-dihydro-1H-isoindol-5-ylmethylsulfonyl)-2-(1-phenylethylcarbamoylamino)benzoate?
The InChIKey is AFRDIVCWFLRXKH-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H27N3O5S/c1-17(19-6-4-3-5-7-19)28-26(31)29-24-11-10-22(13-23(24)25(30)34-2)35(32,33)16-18-8-9-20-14-27-15-21(20)12-18/h3-13,17,27H,14-16H2,1-2H3,(H2,28,29,31).
What are the key properties of methyl 5-(2,3-dihydro-1H-isoindol-5-ylmethylsulfonyl)-2-(1-phenylethylcarbamoylamino)benzoate?
methyl 5-(2,3-dihydro-1H-isoindol-5-ylmethylsulfonyl)-2-(1-phenylethylcarbamoylamino)benzoate has a molecular weight of 493.59 g/mol, XLogP of 3.93, 7 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 5-(2,3-dihydro-1H-isoindol-5-ylmethylsulfonyl)-2-(1-phenylethylcarbamoylamino)benzoate is sourced from PubChem (CID 130447377), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).