1-(4-methoxybutyl)-3-[3-(methylsulfonylmethyl)phenyl]urea

C14H22N2O4S — CID 60603415

IUPAC1-(4-methoxybutyl)-3-[3-(methylsulfonylmethyl)phenyl]urea
SMILESCOCCCCNC(=O)Nc1cccc(CS(C)(=O)=O)c1
InChIInChI=1S/C14H22N2O4S/c1-20-9-4-3-8-15-14(17)16-13-7-5-6-12(10-13)11-21(2,18)19/h5-7,10H,3-4,8-9,11H2,1-2H3,(H2,15,16,17)
InChIKeyKIBWOTVRUPUEIA-UHFFFAOYSA-N
MW314.41 g/mol
LogP1.78
Rot. Bonds8

About 1-(4-methoxybutyl)-3-[3-(methylsulfonylmethyl)phenyl]urea

1-(4-methoxybutyl)-3-[3-(methylsulfonylmethyl)phenyl]urea (PubChem CID 60603415) has the molecular formula C14H22N2O4S and a molecular weight of 314.41 g/mol. Its IUPAC name is 1-(4-methoxybutyl)-3-[3-(methylsulfonylmethyl)phenyl]urea.

Molecular Properties

Compound Name1-(4-methoxybutyl)-3-[3-(methylsulfonylmethyl)phenyl]urea
PubChem CID60603415
Molecular FormulaC14H22N2O4S
Molecular Weight314.41 g/mol
Exact Mass314.13
IUPAC Name1-(4-methoxybutyl)-3-[3-(methylsulfonylmethyl)phenyl]urea
SMILESCOCCCCNC(=O)Nc1cccc(CS(C)(=O)=O)c1
InChIInChI=1S/C14H22N2O4S/c1-20-9-4-3-8-15-14(17)16-13-7-5-6-12(10-13)11-21(2,18)19/h5-7,10H,3-4,8-9,11H2,1-2H3,(H2,15,16,17)
InChIKeyKIBWOTVRUPUEIA-UHFFFAOYSA-N
XLogP1.78
TPSA84.50 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500314.41
LogP ≤ 51.78
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

Analyze 1-(4-methoxybutyl)-3-[3-(methylsulfonylmethyl)phenyl]urea with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

2-[3-(3-methoxypropylcarbamoylamino)phenyl]acetic acid
CID 65345451
1-(3-methoxypropyl)-3-(3-methylsulfonylphenyl)urea
CID 47201415
[3-(3-methoxypropylcarbamoylamino)phenyl] acetate
CID 108865105
N-ethyl-3-(3-methoxypropylcarbamoylamino)benzamide
CID 47200679
N-[3-(methylsulfonylmethyl)phenyl]-4-pentoxybenzamide
CID 60605378
1-(3-methoxypropyl)-3-(4-methylsulfonylphenyl)urea
CID 47197998
2-[3-(3-methoxypropylcarbamoylamino)phenoxy]acetic acid
CID 61196148
3-(methylsulfonylmethyl)-N-prop-1-en-2-ylaniline
CID 163663288
1-(4-chlorobutyl)-3-[3-[[3-(4-chlorobutylcarbamoylamino)phenyl]methyl]phenyl]urea
CID 139954692
1-[(3-chlorophenyl)methyl]-3-(4-methoxybutyl)urea
CID 47217383
N-[3-(methylsulfonylmethyl)phenyl]hydroxylamine;hydrate
CID 160690063
4-(3-methoxypropylcarbamoylamino)-N-phenylbenzamide
CID 52793055

Frequently Asked Questions

What is the IUPAC name of 1-(4-methoxybutyl)-3-[3-(methylsulfonylmethyl)phenyl]urea?
The IUPAC name of 1-(4-methoxybutyl)-3-[3-(methylsulfonylmethyl)phenyl]urea (CID 60603415) is 1-(4-methoxybutyl)-3-[3-(methylsulfonylmethyl)phenyl]urea.
What is the SMILES notation for 1-(4-methoxybutyl)-3-[3-(methylsulfonylmethyl)phenyl]urea?
The canonical SMILES for 1-(4-methoxybutyl)-3-[3-(methylsulfonylmethyl)phenyl]urea is COCCCCNC(=O)Nc1cccc(CS(C)(=O)=O)c1.
What is the InChIKey of 1-(4-methoxybutyl)-3-[3-(methylsulfonylmethyl)phenyl]urea?
The InChIKey is KIBWOTVRUPUEIA-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H22N2O4S/c1-20-9-4-3-8-15-14(17)16-13-7-5-6-12(10-13)11-21(2,18)19/h5-7,10H,3-4,8-9,11H2,1-2H3,(H2,15,16,17).
What are the key properties of 1-(4-methoxybutyl)-3-[3-(methylsulfonylmethyl)phenyl]urea?
1-(4-methoxybutyl)-3-[3-(methylsulfonylmethyl)phenyl]urea has a molecular weight of 314.41 g/mol, XLogP of 1.78, 8 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(4-methoxybutyl)-3-[3-(methylsulfonylmethyl)phenyl]urea is sourced from PubChem (CID 60603415), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).