1-(2-bromo-4-methylphenyl)-3-[3-[ethyl(methylsulfonyl)amino]propyl]urea

C14H22BrN3O3S — CID 60542899

IUPAC1-(2-bromo-4-methylphenyl)-3-[3-[ethyl(methylsulfonyl)amino]propyl]urea
SMILESCCN(CCCNC(=O)Nc1ccc(C)cc1Br)S(C)(=O)=O
InChIInChI=1S/C14H22BrN3O3S/c1-4-18(22(3,20)21)9-5-8-16-14(19)17-13-7-6-11(2)10-12(13)15/h6-7,10H,4-5,8-9H2,1-3H3,(H2,16,17,19)
InChIKeyMVRFQKKFDMZMOX-UHFFFAOYSA-N
MW392.32 g/mol
LogP2.55
Rot. Bonds7

About 1-(2-bromo-4-methylphenyl)-3-[3-[ethyl(methylsulfonyl)amino]propyl]urea

1-(2-bromo-4-methylphenyl)-3-[3-[ethyl(methylsulfonyl)amino]propyl]urea (PubChem CID 60542899) has the molecular formula C14H22BrN3O3S and a molecular weight of 392.32 g/mol. Its IUPAC name is 1-(2-bromo-4-methylphenyl)-3-[3-[ethyl(methylsulfonyl)amino]propyl]urea.

Molecular Properties

Compound Name1-(2-bromo-4-methylphenyl)-3-[3-[ethyl(methylsulfonyl)amino]propyl]urea
PubChem CID60542899
Molecular FormulaC14H22BrN3O3S
Molecular Weight392.32 g/mol
Exact Mass391.06
IUPAC Name1-(2-bromo-4-methylphenyl)-3-[3-[ethyl(methylsulfonyl)amino]propyl]urea
SMILESCCN(CCCNC(=O)Nc1ccc(C)cc1Br)S(C)(=O)=O
InChIInChI=1S/C14H22BrN3O3S/c1-4-18(22(3,20)21)9-5-8-16-14(19)17-13-7-6-11(2)10-12(13)15/h6-7,10H,4-5,8-9H2,1-3H3,(H2,16,17,19)
InChIKeyMVRFQKKFDMZMOX-UHFFFAOYSA-N
XLogP2.55
TPSA78.51 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500392.32
LogP ≤ 52.55
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

1-(2-bromo-4-methylphenyl)-3-butylurea
CID 28787465
1-(2-bromo-4-methylphenyl)-3-[2-(dimethylamino)ethyl]urea
CID 108988244
N-(2-bromo-4-methylphenyl)-5-(diethylsulfamoyl)-2-methylbenzamide
CID 26524150
1-(2-bromo-4-methylphenyl)-3-[3-(2-methylpropoxy)propyl]urea
CID 47133437
(2S)-2-[(2-bromo-4-methylphenyl)carbamoylamino]-N-propylpropanamide
CID 51928325
1-(2-bromo-4-methylphenyl)-3-[2-(2-methylphenyl)ethyl]urea
CID 52543091
4-bromo-3-chloro-N-[3-[ethyl(methylsulfonyl)amino]propyl]benzamide
CID 80974274
3-(2-bromo-4-methylphenyl)-1-ethyl-1-methylurea
CID 78917161
2-[3-(dimethylamino)propylcarbamoylamino]-5-methylbenzoic acid
CID 61189901
1-(2-bromo-4-methylphenyl)-3-[2-(2-hydroxyethyl)pentyl]urea
CID 111473082
2-bromo-N-ethyl-N-(2-hydroxyethyl)-4-methylbenzenesulfonamide
CID 54878608
1-(2-bromo-4-methylphenyl)-3-(2,4-dimethylphenyl)urea
CID 108991303

Frequently Asked Questions

What is the IUPAC name of 1-(2-bromo-4-methylphenyl)-3-[3-[ethyl(methylsulfonyl)amino]propyl]urea?
The IUPAC name of 1-(2-bromo-4-methylphenyl)-3-[3-[ethyl(methylsulfonyl)amino]propyl]urea (CID 60542899) is 1-(2-bromo-4-methylphenyl)-3-[3-[ethyl(methylsulfonyl)amino]propyl]urea.
What is the SMILES notation for 1-(2-bromo-4-methylphenyl)-3-[3-[ethyl(methylsulfonyl)amino]propyl]urea?
The canonical SMILES for 1-(2-bromo-4-methylphenyl)-3-[3-[ethyl(methylsulfonyl)amino]propyl]urea is CCN(CCCNC(=O)Nc1ccc(C)cc1Br)S(C)(=O)=O.
What is the InChIKey of 1-(2-bromo-4-methylphenyl)-3-[3-[ethyl(methylsulfonyl)amino]propyl]urea?
The InChIKey is MVRFQKKFDMZMOX-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H22BrN3O3S/c1-4-18(22(3,20)21)9-5-8-16-14(19)17-13-7-6-11(2)10-12(13)15/h6-7,10H,4-5,8-9H2,1-3H3,(H2,16,17,19).
What are the key properties of 1-(2-bromo-4-methylphenyl)-3-[3-[ethyl(methylsulfonyl)amino]propyl]urea?
1-(2-bromo-4-methylphenyl)-3-[3-[ethyl(methylsulfonyl)amino]propyl]urea has a molecular weight of 392.32 g/mol, XLogP of 2.55, 7 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(2-bromo-4-methylphenyl)-3-[3-[ethyl(methylsulfonyl)amino]propyl]urea is sourced from PubChem (CID 60542899), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).