1-[5-cyano-2-(2-methylphenoxy)phenyl]sulfonyl-3-propan-2-ylurea

C18H19N3O4S — CID 71740056

IUPAC1-[5-cyano-2-(2-methylphenoxy)phenyl]sulfonyl-3-propan-2-ylurea
SMILESCc1ccccc1Oc1ccc(C#N)cc1S(=O)(=O)NC(=O)NC(C)C
InChIInChI=1S/C18H19N3O4S/c1-12(2)20-18(22)21-26(23,24)17-10-14(11-19)8-9-16(17)25-15-7-5-4-6-13(15)3/h4-10,12H,1-3H3,(H2,20,21,22)
InChIKeyOUTIFSWPVBTONJ-UHFFFAOYSA-N
MW373.43 g/mol
LogP3.06
Rot. Bonds5

About 1-[5-cyano-2-(2-methylphenoxy)phenyl]sulfonyl-3-propan-2-ylurea

1-[5-cyano-2-(2-methylphenoxy)phenyl]sulfonyl-3-propan-2-ylurea (PubChem CID 71740056) has the molecular formula C18H19N3O4S and a molecular weight of 373.43 g/mol. Its IUPAC name is 1-[5-cyano-2-(2-methylphenoxy)phenyl]sulfonyl-3-propan-2-ylurea.

Molecular Properties

Compound Name1-[5-cyano-2-(2-methylphenoxy)phenyl]sulfonyl-3-propan-2-ylurea
PubChem CID71740056
Molecular FormulaC18H19N3O4S
Molecular Weight373.43 g/mol
Exact Mass373.11
IUPAC Name1-[5-cyano-2-(2-methylphenoxy)phenyl]sulfonyl-3-propan-2-ylurea
SMILESCc1ccccc1Oc1ccc(C#N)cc1S(=O)(=O)NC(=O)NC(C)C
InChIInChI=1S/C18H19N3O4S/c1-12(2)20-18(22)21-26(23,24)17-10-14(11-19)8-9-16(17)25-15-7-5-4-6-13(15)3/h4-10,12H,1-3H3,(H2,20,21,22)
InChIKeyOUTIFSWPVBTONJ-UHFFFAOYSA-N
XLogP3.06
TPSA108.29 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500373.43
LogP ≤ 53.06
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 1-[5-cyano-2-(2-methylphenoxy)phenyl]sulfonyl-3-propan-2-ylurea?
The IUPAC name of 1-[5-cyano-2-(2-methylphenoxy)phenyl]sulfonyl-3-propan-2-ylurea (CID 71740056) is 1-[5-cyano-2-(2-methylphenoxy)phenyl]sulfonyl-3-propan-2-ylurea.
What is the SMILES notation for 1-[5-cyano-2-(2-methylphenoxy)phenyl]sulfonyl-3-propan-2-ylurea?
The canonical SMILES for 1-[5-cyano-2-(2-methylphenoxy)phenyl]sulfonyl-3-propan-2-ylurea is Cc1ccccc1Oc1ccc(C#N)cc1S(=O)(=O)NC(=O)NC(C)C.
What is the InChIKey of 1-[5-cyano-2-(2-methylphenoxy)phenyl]sulfonyl-3-propan-2-ylurea?
The InChIKey is OUTIFSWPVBTONJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H19N3O4S/c1-12(2)20-18(22)21-26(23,24)17-10-14(11-19)8-9-16(17)25-15-7-5-4-6-13(15)3/h4-10,12H,1-3H3,(H2,20,21,22).
What are the key properties of 1-[5-cyano-2-(2-methylphenoxy)phenyl]sulfonyl-3-propan-2-ylurea?
1-[5-cyano-2-(2-methylphenoxy)phenyl]sulfonyl-3-propan-2-ylurea has a molecular weight of 373.43 g/mol, XLogP of 3.06, 5 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[5-cyano-2-(2-methylphenoxy)phenyl]sulfonyl-3-propan-2-ylurea is sourced from PubChem (CID 71740056), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).