1-tert-butyl-3-[5-chloro-2-(2-methylsulfonylethoxy)phenyl]urea

C14H21ClN2O4S — CID 122143492

IUPAC1-tert-butyl-3-[5-chloro-2-(2-methylsulfonylethoxy)phenyl]urea
SMILESCC(C)(C)NC(=O)Nc1cc(Cl)ccc1OCCS(C)(=O)=O
InChIInChI=1S/C14H21ClN2O4S/c1-14(2,3)17-13(18)16-11-9-10(15)5-6-12(11)21-7-8-22(4,19)20/h5-6,9H,7-8H2,1-4H3,(H2,16,17,18)
InChIKeyGAMPNHUJFOHAEQ-UHFFFAOYSA-N
MW348.85 g/mol
LogP2.68
Rot. Bonds5

About 1-tert-butyl-3-[5-chloro-2-(2-methylsulfonylethoxy)phenyl]urea

1-tert-butyl-3-[5-chloro-2-(2-methylsulfonylethoxy)phenyl]urea (PubChem CID 122143492) has the molecular formula C14H21ClN2O4S and a molecular weight of 348.85 g/mol. Its IUPAC name is 1-tert-butyl-3-[5-chloro-2-(2-methylsulfonylethoxy)phenyl]urea.

Molecular Properties

Compound Name1-tert-butyl-3-[5-chloro-2-(2-methylsulfonylethoxy)phenyl]urea
PubChem CID122143492
Molecular FormulaC14H21ClN2O4S
Molecular Weight348.85 g/mol
Exact Mass348.09
IUPAC Name1-tert-butyl-3-[5-chloro-2-(2-methylsulfonylethoxy)phenyl]urea
SMILESCC(C)(C)NC(=O)Nc1cc(Cl)ccc1OCCS(C)(=O)=O
InChIInChI=1S/C14H21ClN2O4S/c1-14(2,3)17-13(18)16-11-9-10(15)5-6-12(11)21-7-8-22(4,19)20/h5-6,9H,7-8H2,1-4H3,(H2,16,17,18)
InChIKeyGAMPNHUJFOHAEQ-UHFFFAOYSA-N
XLogP2.68
TPSA84.50 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500348.85
LogP ≤ 52.68
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Related Compounds

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CID 78786317
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CID 89492902
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3-[(5-chloro-2-propoxyphenyl)carbamoylamino]propanoic acid
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Frequently Asked Questions

What is the IUPAC name of 1-tert-butyl-3-[5-chloro-2-(2-methylsulfonylethoxy)phenyl]urea?
The IUPAC name of 1-tert-butyl-3-[5-chloro-2-(2-methylsulfonylethoxy)phenyl]urea (CID 122143492) is 1-tert-butyl-3-[5-chloro-2-(2-methylsulfonylethoxy)phenyl]urea.
What is the SMILES notation for 1-tert-butyl-3-[5-chloro-2-(2-methylsulfonylethoxy)phenyl]urea?
The canonical SMILES for 1-tert-butyl-3-[5-chloro-2-(2-methylsulfonylethoxy)phenyl]urea is CC(C)(C)NC(=O)Nc1cc(Cl)ccc1OCCS(C)(=O)=O.
What is the InChIKey of 1-tert-butyl-3-[5-chloro-2-(2-methylsulfonylethoxy)phenyl]urea?
The InChIKey is GAMPNHUJFOHAEQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H21ClN2O4S/c1-14(2,3)17-13(18)16-11-9-10(15)5-6-12(11)21-7-8-22(4,19)20/h5-6,9H,7-8H2,1-4H3,(H2,16,17,18).
What are the key properties of 1-tert-butyl-3-[5-chloro-2-(2-methylsulfonylethoxy)phenyl]urea?
1-tert-butyl-3-[5-chloro-2-(2-methylsulfonylethoxy)phenyl]urea has a molecular weight of 348.85 g/mol, XLogP of 2.68, 5 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-tert-butyl-3-[5-chloro-2-(2-methylsulfonylethoxy)phenyl]urea is sourced from PubChem (CID 122143492), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).