1-[4-chloro-2,6-di(propan-2-yl)phenyl]-3-[3-(2-methoxyacetyl)phenyl]sulfonylurea

C22H27ClN2O5S — CID 18461650

IUPAC1-[4-chloro-2,6-di(propan-2-yl)phenyl]-3-[3-(2-methoxyacetyl)phenyl]sulfonylurea
SMILESCOCC(=O)c1cccc(S(=O)(=O)NC(=O)Nc2c(C(C)C)cc(Cl)cc2C(C)C)c1
InChIInChI=1S/C22H27ClN2O5S/c1-13(2)18-10-16(23)11-19(14(3)4)21(18)24-22(27)25-31(28,29)17-8-6-7-15(9-17)20(26)12-30-5/h6-11,13-14H,12H2,1-5H3,(H2,24,25,27)
InChIKeyFZHHZMLWNLRREP-UHFFFAOYSA-N
MW466.99 g/mol
LogP4.93
Rot. Bonds8

About 1-[4-chloro-2,6-di(propan-2-yl)phenyl]-3-[3-(2-methoxyacetyl)phenyl]sulfonylurea

1-[4-chloro-2,6-di(propan-2-yl)phenyl]-3-[3-(2-methoxyacetyl)phenyl]sulfonylurea (PubChem CID 18461650) has the molecular formula C22H27ClN2O5S and a molecular weight of 466.99 g/mol. Its IUPAC name is 1-[4-chloro-2,6-di(propan-2-yl)phenyl]-3-[3-(2-methoxyacetyl)phenyl]sulfonylurea.

Molecular Properties

Compound Name1-[4-chloro-2,6-di(propan-2-yl)phenyl]-3-[3-(2-methoxyacetyl)phenyl]sulfonylurea
PubChem CID18461650
Molecular FormulaC22H27ClN2O5S
Molecular Weight466.99 g/mol
Exact Mass466.13
IUPAC Name1-[4-chloro-2,6-di(propan-2-yl)phenyl]-3-[3-(2-methoxyacetyl)phenyl]sulfonylurea
SMILESCOCC(=O)c1cccc(S(=O)(=O)NC(=O)Nc2c(C(C)C)cc(Cl)cc2C(C)C)c1
InChIInChI=1S/C22H27ClN2O5S/c1-13(2)18-10-16(23)11-19(14(3)4)21(18)24-22(27)25-31(28,29)17-8-6-7-15(9-17)20(26)12-30-5/h6-11,13-14H,12H2,1-5H3,(H2,24,25,27)
InChIKeyFZHHZMLWNLRREP-UHFFFAOYSA-N
XLogP4.93
TPSA101.57 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500466.99
LogP ≤ 54.93
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 1-[4-chloro-2,6-di(propan-2-yl)phenyl]-3-[3-(2-methoxyacetyl)phenyl]sulfonylurea?
The IUPAC name of 1-[4-chloro-2,6-di(propan-2-yl)phenyl]-3-[3-(2-methoxyacetyl)phenyl]sulfonylurea (CID 18461650) is 1-[4-chloro-2,6-di(propan-2-yl)phenyl]-3-[3-(2-methoxyacetyl)phenyl]sulfonylurea.
What is the SMILES notation for 1-[4-chloro-2,6-di(propan-2-yl)phenyl]-3-[3-(2-methoxyacetyl)phenyl]sulfonylurea?
The canonical SMILES for 1-[4-chloro-2,6-di(propan-2-yl)phenyl]-3-[3-(2-methoxyacetyl)phenyl]sulfonylurea is COCC(=O)c1cccc(S(=O)(=O)NC(=O)Nc2c(C(C)C)cc(Cl)cc2C(C)C)c1.
What is the InChIKey of 1-[4-chloro-2,6-di(propan-2-yl)phenyl]-3-[3-(2-methoxyacetyl)phenyl]sulfonylurea?
The InChIKey is FZHHZMLWNLRREP-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H27ClN2O5S/c1-13(2)18-10-16(23)11-19(14(3)4)21(18)24-22(27)25-31(28,29)17-8-6-7-15(9-17)20(26)12-30-5/h6-11,13-14H,12H2,1-5H3,(H2,24,25,27).
What are the key properties of 1-[4-chloro-2,6-di(propan-2-yl)phenyl]-3-[3-(2-methoxyacetyl)phenyl]sulfonylurea?
1-[4-chloro-2,6-di(propan-2-yl)phenyl]-3-[3-(2-methoxyacetyl)phenyl]sulfonylurea has a molecular weight of 466.99 g/mol, XLogP of 4.93, 8 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[4-chloro-2,6-di(propan-2-yl)phenyl]-3-[3-(2-methoxyacetyl)phenyl]sulfonylurea is sourced from PubChem (CID 18461650), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).