1-(cyclopropylmethyl)-3-[[3-(methylsulfamoyl)phenyl]methyl]-1-(1-phenylethyl)urea

C21H27N3O3S — CID 86876562

IUPAC1-(cyclopropylmethyl)-3-[[3-(methylsulfamoyl)phenyl]methyl]-1-(1-phenylethyl)urea
SMILESCNS(=O)(=O)c1cccc(CNC(=O)N(CC2CC2)C(C)c2ccccc2)c1
InChIInChI=1S/C21H27N3O3S/c1-16(19-8-4-3-5-9-19)24(15-17-11-12-17)21(25)23-14-18-7-6-10-20(13-18)28(26,27)22-2/h3-10,13,16-17,22H,11-12,14-15H2,1-2H3,(H,23,25)
InChIKeySBXYWBOMKWSTDR-UHFFFAOYSA-N
MW401.53 g/mol
LogP3.28
Rot. Bonds8

About 1-(cyclopropylmethyl)-3-[[3-(methylsulfamoyl)phenyl]methyl]-1-(1-phenylethyl)urea

1-(cyclopropylmethyl)-3-[[3-(methylsulfamoyl)phenyl]methyl]-1-(1-phenylethyl)urea (PubChem CID 86876562) has the molecular formula C21H27N3O3S and a molecular weight of 401.53 g/mol. Its IUPAC name is 1-(cyclopropylmethyl)-3-[[3-(methylsulfamoyl)phenyl]methyl]-1-(1-phenylethyl)urea.

Molecular Properties

Compound Name1-(cyclopropylmethyl)-3-[[3-(methylsulfamoyl)phenyl]methyl]-1-(1-phenylethyl)urea
PubChem CID86876562
Molecular FormulaC21H27N3O3S
Molecular Weight401.53 g/mol
Exact Mass401.18
IUPAC Name1-(cyclopropylmethyl)-3-[[3-(methylsulfamoyl)phenyl]methyl]-1-(1-phenylethyl)urea
SMILESCNS(=O)(=O)c1cccc(CNC(=O)N(CC2CC2)C(C)c2ccccc2)c1
InChIInChI=1S/C21H27N3O3S/c1-16(19-8-4-3-5-9-19)24(15-17-11-12-17)21(25)23-14-18-7-6-10-20(13-18)28(26,27)22-2/h3-10,13,16-17,22H,11-12,14-15H2,1-2H3,(H,23,25)
InChIKeySBXYWBOMKWSTDR-UHFFFAOYSA-N
XLogP3.28
TPSA78.51 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds8
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500401.53
LogP ≤ 53.28
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Related Compounds

1-(cyclopropylmethyl)-3-[1-[3-(methanesulfonamido)phenyl]ethyl]-1-(1-phenylethyl)urea
CID 86876840
3-benzyl-1-(piperidin-4-ylmethyl)-1-propan-2-ylurea
CID 107654227
1-(2-cyanopropyl)-1-methyl-3-[[3-(methylsulfamoyl)phenyl]methyl]urea
CID 51084556
1-[(2R)-2-cyanopropyl]-1-methyl-3-[[3-(methylsulfamoyl)phenyl]methyl]urea
CID 94171885
(2S)-2-(difluoromethyl)-N-[[3-(methylsulfamoyl)phenyl]methyl]pyrrolidine-1-carboxamide
CID 138049611
3-benzyl-N'-methyl-N-[[3-(methylsulfamoyl)phenyl]methyl]pyrrolidine-1-carboximidamide;hydroiodide
CID 111725630
3-[[[hydroxy(phenyl)methyl]-methylamino]methyl]-N-methylbenzenesulfonamide
CID 134482302
(2S)-2-ethyl-N-[[3-(methylsulfamoyl)phenyl]methyl]piperidine-1-carboxamide
CID 94031216
(2R)-2-ethyl-N-[[3-(methylsulfamoyl)phenyl]methyl]piperidine-1-carboxamide
CID 94031215
N-[[3-(methylsulfamoyl)phenyl]methyl]azepane-1-carboxamide
CID 51084559
N'-methyl-N-[[3-(methylsulfamoyl)phenyl]methyl]-4-phenylpiperazine-1-carboximidamide
CID 110960955
N-methyl-3-[[[(1S)-1-phenylpropyl]amino]methyl]benzenesulfonamide
CID 95624419

Frequently Asked Questions

What is the IUPAC name of 1-(cyclopropylmethyl)-3-[[3-(methylsulfamoyl)phenyl]methyl]-1-(1-phenylethyl)urea?
The IUPAC name of 1-(cyclopropylmethyl)-3-[[3-(methylsulfamoyl)phenyl]methyl]-1-(1-phenylethyl)urea (CID 86876562) is 1-(cyclopropylmethyl)-3-[[3-(methylsulfamoyl)phenyl]methyl]-1-(1-phenylethyl)urea.
What is the SMILES notation for 1-(cyclopropylmethyl)-3-[[3-(methylsulfamoyl)phenyl]methyl]-1-(1-phenylethyl)urea?
The canonical SMILES for 1-(cyclopropylmethyl)-3-[[3-(methylsulfamoyl)phenyl]methyl]-1-(1-phenylethyl)urea is CNS(=O)(=O)c1cccc(CNC(=O)N(CC2CC2)C(C)c2ccccc2)c1.
What is the InChIKey of 1-(cyclopropylmethyl)-3-[[3-(methylsulfamoyl)phenyl]methyl]-1-(1-phenylethyl)urea?
The InChIKey is SBXYWBOMKWSTDR-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H27N3O3S/c1-16(19-8-4-3-5-9-19)24(15-17-11-12-17)21(25)23-14-18-7-6-10-20(13-18)28(26,27)22-2/h3-10,13,16-17,22H,11-12,14-15H2,1-2H3,(H,23,25).
What are the key properties of 1-(cyclopropylmethyl)-3-[[3-(methylsulfamoyl)phenyl]methyl]-1-(1-phenylethyl)urea?
1-(cyclopropylmethyl)-3-[[3-(methylsulfamoyl)phenyl]methyl]-1-(1-phenylethyl)urea has a molecular weight of 401.53 g/mol, XLogP of 3.28, 8 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(cyclopropylmethyl)-3-[[3-(methylsulfamoyl)phenyl]methyl]-1-(1-phenylethyl)urea is sourced from PubChem (CID 86876562), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).