1-[3-(benzylsulfonylmethyl)phenyl]-3-(2-phenylbutan-2-yl)urea

C25H28N2O3S — CID 86962649

IUPAC1-[3-(benzylsulfonylmethyl)phenyl]-3-(2-phenylbutan-2-yl)urea
SMILESCCC(C)(NC(=O)Nc1cccc(CS(=O)(=O)Cc2ccccc2)c1)c1ccccc1
InChIInChI=1S/C25H28N2O3S/c1-3-25(2,22-14-8-5-9-15-22)27-24(28)26-23-16-10-13-21(17-23)19-31(29,30)18-20-11-6-4-7-12-20/h4-17H,3,18-19H2,1-2H3,(H2,26,27,28)
InChIKeyJRMAWZXHFWSVEW-UHFFFAOYSA-N
MW436.58 g/mol
LogP5.25
Rot. Bonds8

About 1-[3-(benzylsulfonylmethyl)phenyl]-3-(2-phenylbutan-2-yl)urea

1-[3-(benzylsulfonylmethyl)phenyl]-3-(2-phenylbutan-2-yl)urea (PubChem CID 86962649) has the molecular formula C25H28N2O3S and a molecular weight of 436.58 g/mol. Its IUPAC name is 1-[3-(benzylsulfonylmethyl)phenyl]-3-(2-phenylbutan-2-yl)urea.

Molecular Properties

Compound Name1-[3-(benzylsulfonylmethyl)phenyl]-3-(2-phenylbutan-2-yl)urea
PubChem CID86962649
Molecular FormulaC25H28N2O3S
Molecular Weight436.58 g/mol
Exact Mass436.18
IUPAC Name1-[3-(benzylsulfonylmethyl)phenyl]-3-(2-phenylbutan-2-yl)urea
SMILESCCC(C)(NC(=O)Nc1cccc(CS(=O)(=O)Cc2ccccc2)c1)c1ccccc1
InChIInChI=1S/C25H28N2O3S/c1-3-25(2,22-14-8-5-9-15-22)27-24(28)26-23-16-10-13-21(17-23)19-31(29,30)18-20-11-6-4-7-12-20/h4-17H,3,18-19H2,1-2H3,(H2,26,27,28)
InChIKeyJRMAWZXHFWSVEW-UHFFFAOYSA-N
XLogP5.25
TPSA75.27 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds8
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500436.58
LogP ≤ 55.25
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Related Compounds

1-[3-(oxan-4-ylsulfanylmethyl)phenyl]-3-(2-phenylbutan-2-yl)urea
CID 86962680
1-[4-(2-cyanopropan-2-yl)phenyl]-3-(2-phenylbutan-2-yl)urea
CID 86899617
1-[3-(aminomethyl)phenyl]-3-(2-methylbutan-2-yl)urea
CID 43133022
3-amino-N-[3-(benzylsulfonylmethyl)phenyl]-2-methylbutanamide
CID 120501173
N-[3-(benzylsulfonylmethyl)phenyl]-2-(N-methylanilino)acetamide
CID 86962162
3-benzylsulfonyl-2-hydroxy-2-methyl-N-[3-(trifluoromethyl)phenyl]propanamide
CID 3598782
N-[3-(benzylsulfonylmethyl)phenyl]-2-phenylbenzamide
CID 86961326
N-[(2R)-2-phenylbutan-2-yl]acetamide
CID 101079586
1-[3-(methoxymethyl)phenyl]-3-[(2R)-2-(4-methyl-1,3-thiazol-2-yl)butan-2-yl]urea
CID 95981814
3-[3-(tert-butylcarbamoylamino)phenyl]propanoic acid
CID 115339448
N-[3-(benzylsulfonylmethyl)phenyl]-4-phenylsulfanylbutanamide
CID 86961330
1-(2-methylsulfonyl-3,4-dihydro-1H-isoquinolin-5-yl)-3-(2-phenylbutan-2-yl)urea
CID 86899650

Frequently Asked Questions

What is the IUPAC name of 1-[3-(benzylsulfonylmethyl)phenyl]-3-(2-phenylbutan-2-yl)urea?
The IUPAC name of 1-[3-(benzylsulfonylmethyl)phenyl]-3-(2-phenylbutan-2-yl)urea (CID 86962649) is 1-[3-(benzylsulfonylmethyl)phenyl]-3-(2-phenylbutan-2-yl)urea.
What is the SMILES notation for 1-[3-(benzylsulfonylmethyl)phenyl]-3-(2-phenylbutan-2-yl)urea?
The canonical SMILES for 1-[3-(benzylsulfonylmethyl)phenyl]-3-(2-phenylbutan-2-yl)urea is CCC(C)(NC(=O)Nc1cccc(CS(=O)(=O)Cc2ccccc2)c1)c1ccccc1.
What is the InChIKey of 1-[3-(benzylsulfonylmethyl)phenyl]-3-(2-phenylbutan-2-yl)urea?
The InChIKey is JRMAWZXHFWSVEW-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H28N2O3S/c1-3-25(2,22-14-8-5-9-15-22)27-24(28)26-23-16-10-13-21(17-23)19-31(29,30)18-20-11-6-4-7-12-20/h4-17H,3,18-19H2,1-2H3,(H2,26,27,28).
What are the key properties of 1-[3-(benzylsulfonylmethyl)phenyl]-3-(2-phenylbutan-2-yl)urea?
1-[3-(benzylsulfonylmethyl)phenyl]-3-(2-phenylbutan-2-yl)urea has a molecular weight of 436.58 g/mol, XLogP of 5.25, 8 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[3-(benzylsulfonylmethyl)phenyl]-3-(2-phenylbutan-2-yl)urea is sourced from PubChem (CID 86962649), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).