1-[2-(4-bromo-3-methyl-N-methylsulfonylanilino)ethyl]-3-cyclopropylurea

C14H20BrN3O3S — CID 113071624

IUPAC1-[2-(4-bromo-3-methyl-N-methylsulfonylanilino)ethyl]-3-cyclopropylurea
SMILESCc1cc(N(CCNC(=O)NC2CC2)S(C)(=O)=O)ccc1Br
InChIInChI=1S/C14H20BrN3O3S/c1-10-9-12(5-6-13(10)15)18(22(2,20)21)8-7-16-14(19)17-11-3-4-11/h5-6,9,11H,3-4,7-8H2,1-2H3,(H2,16,17,19)
InChIKeyCYOPDWAFPTWLLI-UHFFFAOYSA-N
MW390.30 g/mol
LogP1.99
Rot. Bonds6

About 1-[2-(4-bromo-3-methyl-N-methylsulfonylanilino)ethyl]-3-cyclopropylurea

1-[2-(4-bromo-3-methyl-N-methylsulfonylanilino)ethyl]-3-cyclopropylurea (PubChem CID 113071624) has the molecular formula C14H20BrN3O3S and a molecular weight of 390.30 g/mol. Its IUPAC name is 1-[2-(4-bromo-3-methyl-N-methylsulfonylanilino)ethyl]-3-cyclopropylurea.

Molecular Properties

Compound Name1-[2-(4-bromo-3-methyl-N-methylsulfonylanilino)ethyl]-3-cyclopropylurea
PubChem CID113071624
Molecular FormulaC14H20BrN3O3S
Molecular Weight390.30 g/mol
Exact Mass389.04
IUPAC Name1-[2-(4-bromo-3-methyl-N-methylsulfonylanilino)ethyl]-3-cyclopropylurea
SMILESCc1cc(N(CCNC(=O)NC2CC2)S(C)(=O)=O)ccc1Br
InChIInChI=1S/C14H20BrN3O3S/c1-10-9-12(5-6-13(10)15)18(22(2,20)21)8-7-16-14(19)17-11-3-4-11/h5-6,9,11H,3-4,7-8H2,1-2H3,(H2,16,17,19)
InChIKeyCYOPDWAFPTWLLI-UHFFFAOYSA-N
XLogP1.99
TPSA78.51 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500390.30
LogP ≤ 51.99
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Related Compounds

N-[2-(4-bromo-3-methyl-N-methylsulfonylanilino)ethyl]cyclobutanecarboxamide
CID 113071622
1-cyclopropyl-3-[2-(N-methylsulfonylanilino)ethyl]urea
CID 113068483
1-cyclopropyl-3-[2-(3-fluoro-N-methylsulfonylanilino)ethyl]urea
CID 113071523
1-cyclohexyl-3-[2-(3-methyl-N-methylsulfonylanilino)ethyl]urea
CID 113068655
1-cyclopropyl-3-[2-(2-methyl-N-methylsulfonylanilino)ethyl]urea
CID 113068580
1-cyclopropyl-3-[2-(N-methylsulfonyl-4-pyrrolidin-1-ylanilino)ethyl]urea
CID 113071369
N-(3-bromo-4-methylphenyl)-N-[2-(cyclopropylcarbamoylamino)ethyl]acetamide
CID 113060416
N-(4-bromo-3-methylphenyl)-N-(2-hydroxyethyl)methanesulfonamide
CID 70935045
1-cyclohexyl-3-[2-(3-methoxy-N-methylsulfonylanilino)ethyl]urea
CID 113070457
1-cyclopropyl-3-[2-(2-methyl-N-methylsulfonyl-6-propan-2-ylanilino)ethyl]urea
CID 113069568
methyl 3-[2-(cyclohexylcarbamoylamino)ethyl-methylsulfonylamino]benzoate
CID 113071198
N-cyclopentyl-3-(3,4-dimethyl-N-methylsulfonylanilino)propanamide
CID 113142233

Frequently Asked Questions

What is the IUPAC name of 1-[2-(4-bromo-3-methyl-N-methylsulfonylanilino)ethyl]-3-cyclopropylurea?
The IUPAC name of 1-[2-(4-bromo-3-methyl-N-methylsulfonylanilino)ethyl]-3-cyclopropylurea (CID 113071624) is 1-[2-(4-bromo-3-methyl-N-methylsulfonylanilino)ethyl]-3-cyclopropylurea.
What is the SMILES notation for 1-[2-(4-bromo-3-methyl-N-methylsulfonylanilino)ethyl]-3-cyclopropylurea?
The canonical SMILES for 1-[2-(4-bromo-3-methyl-N-methylsulfonylanilino)ethyl]-3-cyclopropylurea is Cc1cc(N(CCNC(=O)NC2CC2)S(C)(=O)=O)ccc1Br.
What is the InChIKey of 1-[2-(4-bromo-3-methyl-N-methylsulfonylanilino)ethyl]-3-cyclopropylurea?
The InChIKey is CYOPDWAFPTWLLI-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H20BrN3O3S/c1-10-9-12(5-6-13(10)15)18(22(2,20)21)8-7-16-14(19)17-11-3-4-11/h5-6,9,11H,3-4,7-8H2,1-2H3,(H2,16,17,19).
What are the key properties of 1-[2-(4-bromo-3-methyl-N-methylsulfonylanilino)ethyl]-3-cyclopropylurea?
1-[2-(4-bromo-3-methyl-N-methylsulfonylanilino)ethyl]-3-cyclopropylurea has a molecular weight of 390.30 g/mol, XLogP of 1.99, 6 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[2-(4-bromo-3-methyl-N-methylsulfonylanilino)ethyl]-3-cyclopropylurea is sourced from PubChem (CID 113071624), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).