1-[4-[[4-(hydroxymethyl)phenyl]methylsulfonyl]-2-methoxyphenyl]-3-(1-phenylethyl)urea

C24H26N2O5S — CID 130447525

IUPAC1-[4-[[4-(hydroxymethyl)phenyl]methylsulfonyl]-2-methoxyphenyl]-3-(1-phenylethyl)urea
SMILESCOc1cc(S(=O)(=O)Cc2ccc(CO)cc2)ccc1NC(=O)NC(C)c1ccccc1
InChIInChI=1S/C24H26N2O5S/c1-17(20-6-4-3-5-7-20)25-24(28)26-22-13-12-21(14-23(22)31-2)32(29,30)16-19-10-8-18(15-27)9-11-19/h3-14,17,27H,15-16H2,1-2H3,(H2,25,26,28)
InChIKeyLYAKEFURERSYKK-UHFFFAOYSA-N
MW454.55 g/mol
LogP4.04
Rot. Bonds8

About 1-[4-[[4-(hydroxymethyl)phenyl]methylsulfonyl]-2-methoxyphenyl]-3-(1-phenylethyl)urea

1-[4-[[4-(hydroxymethyl)phenyl]methylsulfonyl]-2-methoxyphenyl]-3-(1-phenylethyl)urea (PubChem CID 130447525) has the molecular formula C24H26N2O5S and a molecular weight of 454.55 g/mol. Its IUPAC name is 1-[4-[[4-(hydroxymethyl)phenyl]methylsulfonyl]-2-methoxyphenyl]-3-(1-phenylethyl)urea.

Molecular Properties

Compound Name1-[4-[[4-(hydroxymethyl)phenyl]methylsulfonyl]-2-methoxyphenyl]-3-(1-phenylethyl)urea
PubChem CID130447525
Molecular FormulaC24H26N2O5S
Molecular Weight454.55 g/mol
Exact Mass454.16
IUPAC Name1-[4-[[4-(hydroxymethyl)phenyl]methylsulfonyl]-2-methoxyphenyl]-3-(1-phenylethyl)urea
SMILESCOc1cc(S(=O)(=O)Cc2ccc(CO)cc2)ccc1NC(=O)NC(C)c1ccccc1
InChIInChI=1S/C24H26N2O5S/c1-17(20-6-4-3-5-7-20)25-24(28)26-22-13-12-21(14-23(22)31-2)32(29,30)16-19-10-8-18(15-27)9-11-19/h3-14,17,27H,15-16H2,1-2H3,(H2,25,26,28)
InChIKeyLYAKEFURERSYKK-UHFFFAOYSA-N
XLogP4.04
TPSA104.73 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500454.55
LogP ≤ 54.04
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

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Related Compounds

1-[2-methoxy-4-(1,2,3,4-tetrahydroisoquinolin-6-ylmethylsulfonyl)phenyl]-3-(1-phenylethyl)urea
CID 130447684
methyl 5-(2,3-dihydro-1H-isoindol-5-ylmethylsulfonyl)-2-(1-phenylethylcarbamoylamino)benzoate
CID 130447377
1-[2-methoxy-4-[(2-methyl-3,4-dihydro-1H-isoquinolin-6-yl)methylsulfonyl]phenyl]-3-[1-(4-methoxyphenyl)ethyl]urea
CID 130447293
1-[4-(3-amino-2,2-dimethylpropyl)sulfonyl-2-methoxyphenyl]-3-[1-(2-methoxyphenyl)ethyl]urea
CID 145372821
1-[4-[(4-cyclopentylphenyl)methylsulfonyl]phenyl]-3-[(1S)-1-phenylethyl]urea
CID 161354866
1-(2,5-dimethoxyphenyl)-3-[(1S)-1-phenylethyl]urea
CID 40636303
1-(2,5-dimethoxyphenyl)-3-[(1R)-1-phenylethyl]urea
CID 40636304
1-(4-chloro-2-methoxy-5-methylphenyl)-3-(1-phenylethyl)urea
CID 108988820
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-(5-chloro-2-methoxyphenyl)-3-(1-phenylethyl)urea
CID 23931434
1-[1-(2,3-dichlorophenyl)ethyl]-3-[2-methoxy-4-(1,2,3,4-tetrahydroisoquinolin-6-ylmethylsulfonyl)phenyl]urea
CID 130447345
1-[4-[[4-(hydroxymethyl)phenyl]methylsulfonyl]phenyl]-3-(1-naphthalen-1-ylethyl)urea
CID 130447405

Frequently Asked Questions

What is the IUPAC name of 1-[4-[[4-(hydroxymethyl)phenyl]methylsulfonyl]-2-methoxyphenyl]-3-(1-phenylethyl)urea?
The IUPAC name of 1-[4-[[4-(hydroxymethyl)phenyl]methylsulfonyl]-2-methoxyphenyl]-3-(1-phenylethyl)urea (CID 130447525) is 1-[4-[[4-(hydroxymethyl)phenyl]methylsulfonyl]-2-methoxyphenyl]-3-(1-phenylethyl)urea.
What is the SMILES notation for 1-[4-[[4-(hydroxymethyl)phenyl]methylsulfonyl]-2-methoxyphenyl]-3-(1-phenylethyl)urea?
The canonical SMILES for 1-[4-[[4-(hydroxymethyl)phenyl]methylsulfonyl]-2-methoxyphenyl]-3-(1-phenylethyl)urea is COc1cc(S(=O)(=O)Cc2ccc(CO)cc2)ccc1NC(=O)NC(C)c1ccccc1.
What is the InChIKey of 1-[4-[[4-(hydroxymethyl)phenyl]methylsulfonyl]-2-methoxyphenyl]-3-(1-phenylethyl)urea?
The InChIKey is LYAKEFURERSYKK-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H26N2O5S/c1-17(20-6-4-3-5-7-20)25-24(28)26-22-13-12-21(14-23(22)31-2)32(29,30)16-19-10-8-18(15-27)9-11-19/h3-14,17,27H,15-16H2,1-2H3,(H2,25,26,28).
What are the key properties of 1-[4-[[4-(hydroxymethyl)phenyl]methylsulfonyl]-2-methoxyphenyl]-3-(1-phenylethyl)urea?
1-[4-[[4-(hydroxymethyl)phenyl]methylsulfonyl]-2-methoxyphenyl]-3-(1-phenylethyl)urea has a molecular weight of 454.55 g/mol, XLogP of 4.04, 8 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[4-[[4-(hydroxymethyl)phenyl]methylsulfonyl]-2-methoxyphenyl]-3-(1-phenylethyl)urea is sourced from PubChem (CID 130447525), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).