1-(4-acetylphenyl)-3-[2-(methanesulfonamido)ethyl]urea

C12H17N3O4S — CID 47022405

IUPAC1-(4-acetylphenyl)-3-[2-(methanesulfonamido)ethyl]urea
SMILESCC(=O)c1ccc(NC(=O)NCCNS(C)(=O)=O)cc1
InChIInChI=1S/C12H17N3O4S/c1-9(16)10-3-5-11(6-4-10)15-12(17)13-7-8-14-20(2,18)19/h3-6,14H,7-8H2,1-2H3,(H2,13,15,17)
InChIKeyUFHXNVZUCHFIFN-UHFFFAOYSA-N
MW299.35 g/mol
LogP0.56
Rot. Bonds6

About 1-(4-acetylphenyl)-3-[2-(methanesulfonamido)ethyl]urea

1-(4-acetylphenyl)-3-[2-(methanesulfonamido)ethyl]urea (PubChem CID 47022405) has the molecular formula C12H17N3O4S and a molecular weight of 299.35 g/mol. Its IUPAC name is 1-(4-acetylphenyl)-3-[2-(methanesulfonamido)ethyl]urea.

Molecular Properties

Compound Name1-(4-acetylphenyl)-3-[2-(methanesulfonamido)ethyl]urea
PubChem CID47022405
Molecular FormulaC12H17N3O4S
Molecular Weight299.35 g/mol
Exact Mass299.09
IUPAC Name1-(4-acetylphenyl)-3-[2-(methanesulfonamido)ethyl]urea
SMILESCC(=O)c1ccc(NC(=O)NCCNS(C)(=O)=O)cc1
InChIInChI=1S/C12H17N3O4S/c1-9(16)10-3-5-11(6-4-10)15-12(17)13-7-8-14-20(2,18)19/h3-6,14H,7-8H2,1-2H3,(H2,13,15,17)
InChIKeyUFHXNVZUCHFIFN-UHFFFAOYSA-N
XLogP0.56
TPSA104.37 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500299.35
LogP ≤ 50.56
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

ethyl 4-[2-(methanesulfonamido)ethylcarbamoylamino]benzoate
CID 74241298
1-(4-acetylphenyl)-3-[4-(methanesulfonamido)phenyl]urea
CID 108875225
1-(4-aminophenyl)-3-[3-(methanesulfonamido)propyl]urea
CID 106340062
3-[2-(methanesulfonamido)ethylcarbamoylamino]benzoic acid
CID 61192316
4-[(4-acetylphenyl)carbamoylamino]butanoic acid
CID 28511845
2-chloro-4-[2-(methanesulfonamido)ethylcarbamoylamino]benzoic acid
CID 61399177
1-(4-acetylphenyl)-3-(methoxymethyl)urea
CID 110676030
4-(2-methylsulfonylethylcarbamoylamino)benzoic acid
CID 61206132
1-(4-acetylphenyl)-3-(4-cyanobutyl)urea
CID 63297190
5-[2-(methanesulfonamido)ethylcarbamoylamino]pyridine-3-carboxylic acid
CID 63157529
methyl 2-[(4-acetylphenyl)carbamoylamino]acetate
CID 39733012
1-(4-acetylphenyl)-3-[(1-methylcyclobutyl)methyl]urea
CID 103736201

Frequently Asked Questions

What is the IUPAC name of 1-(4-acetylphenyl)-3-[2-(methanesulfonamido)ethyl]urea?
The IUPAC name of 1-(4-acetylphenyl)-3-[2-(methanesulfonamido)ethyl]urea (CID 47022405) is 1-(4-acetylphenyl)-3-[2-(methanesulfonamido)ethyl]urea.
What is the SMILES notation for 1-(4-acetylphenyl)-3-[2-(methanesulfonamido)ethyl]urea?
The canonical SMILES for 1-(4-acetylphenyl)-3-[2-(methanesulfonamido)ethyl]urea is CC(=O)c1ccc(NC(=O)NCCNS(C)(=O)=O)cc1.
What is the InChIKey of 1-(4-acetylphenyl)-3-[2-(methanesulfonamido)ethyl]urea?
The InChIKey is UFHXNVZUCHFIFN-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H17N3O4S/c1-9(16)10-3-5-11(6-4-10)15-12(17)13-7-8-14-20(2,18)19/h3-6,14H,7-8H2,1-2H3,(H2,13,15,17).
What are the key properties of 1-(4-acetylphenyl)-3-[2-(methanesulfonamido)ethyl]urea?
1-(4-acetylphenyl)-3-[2-(methanesulfonamido)ethyl]urea has a molecular weight of 299.35 g/mol, XLogP of 0.56, 6 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(4-acetylphenyl)-3-[2-(methanesulfonamido)ethyl]urea is sourced from PubChem (CID 47022405), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).