1-(3-bromo-4-methylphenyl)-3-[1-(4-methylsulfonylphenyl)ethyl]urea

C17H19BrN2O3S — CID 78874719

IUPAC1-(3-bromo-4-methylphenyl)-3-[1-(4-methylsulfonylphenyl)ethyl]urea
SMILESCc1ccc(NC(=O)NC(C)c2ccc(S(C)(=O)=O)cc2)cc1Br
InChIInChI=1S/C17H19BrN2O3S/c1-11-4-7-14(10-16(11)18)20-17(21)19-12(2)13-5-8-15(9-6-13)24(3,22)23/h4-10,12H,1-3H3,(H2,19,20,21)
InChIKeyJDZPEVYXDMBUIT-UHFFFAOYSA-N
MW411.32 g/mol
LogP4.04
Rot. Bonds4

About 1-(3-bromo-4-methylphenyl)-3-[1-(4-methylsulfonylphenyl)ethyl]urea

1-(3-bromo-4-methylphenyl)-3-[1-(4-methylsulfonylphenyl)ethyl]urea (PubChem CID 78874719) has the molecular formula C17H19BrN2O3S and a molecular weight of 411.32 g/mol. Its IUPAC name is 1-(3-bromo-4-methylphenyl)-3-[1-(4-methylsulfonylphenyl)ethyl]urea.

Molecular Properties

Compound Name1-(3-bromo-4-methylphenyl)-3-[1-(4-methylsulfonylphenyl)ethyl]urea
PubChem CID78874719
Molecular FormulaC17H19BrN2O3S
Molecular Weight411.32 g/mol
Exact Mass410.03
IUPAC Name1-(3-bromo-4-methylphenyl)-3-[1-(4-methylsulfonylphenyl)ethyl]urea
SMILESCc1ccc(NC(=O)NC(C)c2ccc(S(C)(=O)=O)cc2)cc1Br
InChIInChI=1S/C17H19BrN2O3S/c1-11-4-7-14(10-16(11)18)20-17(21)19-12(2)13-5-8-15(9-6-13)24(3,22)23/h4-10,12H,1-3H3,(H2,19,20,21)
InChIKeyJDZPEVYXDMBUIT-UHFFFAOYSA-N
XLogP4.04
TPSA75.27 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500411.32
LogP ≤ 54.04
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Related Compounds

1-(4-methylphenyl)-3-[(1S)-1-(4-methylsulfonylphenyl)ethyl]urea
CID 27734788
1-(3-chloro-4-methylphenyl)-3-[1-(4-sulfamoylphenyl)ethyl]urea
CID 24612359
1-(1,3-benzodioxol-5-yl)-3-[1-(4-methylsulfonylphenyl)ethyl]urea
CID 42930014
1-(4-bromo-3-methylphenyl)-3-(1-phenylethyl)urea
CID 47194369
1-[1-(4-methylsulfonylphenyl)ethyl]-3-(2,4,6-trimethyl-3-pyridinyl)urea
CID 72845288
1-(3,5-difluoro-4-methoxyphenyl)-3-[1-(4-methylsulfonylphenyl)ethyl]urea
CID 87035526
1-[(1S)-1-(4-methylsulfonylphenyl)ethyl]-3-(2,4,6-trimethyl-3-pyridinyl)urea
CID 97269532
1-(4-propan-2-ylphenyl)-3-[1-(4-sulfamoylphenyl)ethyl]urea
CID 55696372
4-(cyclopropylcarbamoylamino)-N-[1-(4-methylsulfonylphenyl)ethyl]benzamide
CID 55665995
1-(3-fluoro-4-methylphenyl)-3-[1-(4-methylphenyl)ethyl]urea
CID 17087489
1-[(1S)-1-(4-methylsulfonylphenyl)ethyl]-3-propylurea
CID 94211375
1-phenyl-3-[4-[(1R)-1-[(4-sulfamoylphenyl)carbamoylamino]ethyl]phenyl]urea
CID 52504623

Frequently Asked Questions

What is the IUPAC name of 1-(3-bromo-4-methylphenyl)-3-[1-(4-methylsulfonylphenyl)ethyl]urea?
The IUPAC name of 1-(3-bromo-4-methylphenyl)-3-[1-(4-methylsulfonylphenyl)ethyl]urea (CID 78874719) is 1-(3-bromo-4-methylphenyl)-3-[1-(4-methylsulfonylphenyl)ethyl]urea.
What is the SMILES notation for 1-(3-bromo-4-methylphenyl)-3-[1-(4-methylsulfonylphenyl)ethyl]urea?
The canonical SMILES for 1-(3-bromo-4-methylphenyl)-3-[1-(4-methylsulfonylphenyl)ethyl]urea is Cc1ccc(NC(=O)NC(C)c2ccc(S(C)(=O)=O)cc2)cc1Br.
What is the InChIKey of 1-(3-bromo-4-methylphenyl)-3-[1-(4-methylsulfonylphenyl)ethyl]urea?
The InChIKey is JDZPEVYXDMBUIT-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H19BrN2O3S/c1-11-4-7-14(10-16(11)18)20-17(21)19-12(2)13-5-8-15(9-6-13)24(3,22)23/h4-10,12H,1-3H3,(H2,19,20,21).
What are the key properties of 1-(3-bromo-4-methylphenyl)-3-[1-(4-methylsulfonylphenyl)ethyl]urea?
1-(3-bromo-4-methylphenyl)-3-[1-(4-methylsulfonylphenyl)ethyl]urea has a molecular weight of 411.32 g/mol, XLogP of 4.04, 4 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(3-bromo-4-methylphenyl)-3-[1-(4-methylsulfonylphenyl)ethyl]urea is sourced from PubChem (CID 78874719), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).