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

C22H28ClN3O5S2 — CID 15479964

Data last refreshed: (MolForge compound catalog, from PubChem)

IUPAC1-[4-chloro-2,6-di(propan-2-yl)phenyl]-3-[3-(cyclopropylsulfamoyl)phenyl]sulfonylurea
SMILESCC(C)c1cc(Cl)cc(C(C)C)c1NC(=O)NS(=O)(=O)c1cccc(S(=O)(=O)NC2CC2)c1
InChIInChI=1S/C22H28ClN3O5S2/c1-13(2)19-10-15(23)11-20(14(3)4)21(19)24-22(27)26-33(30,31)18-7-5-6-17(12-18)32(28,29)25-16-8-9-16/h5-7,10-14,16,25H,8-9H2,1-4H3,(H2,24,26,27)
InChIKeyCNURUMDYICDXJZ-UHFFFAOYSA-N
MW514.07 g/mol
LogP4.54
Rot. Bonds8

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

1-[4-chloro-2,6-di(propan-2-yl)phenyl]-3-[3-(cyclopropylsulfamoyl)phenyl]sulfonylurea (PubChem CID 15479964) has the molecular formula C22H28ClN3O5S2 and a molecular weight of 514.07 g/mol. Its IUPAC name is 1-[4-chloro-2,6-di(propan-2-yl)phenyl]-3-[3-(cyclopropylsulfamoyl)phenyl]sulfonylurea.

Molecular Properties

Compound Name1-[4-chloro-2,6-di(propan-2-yl)phenyl]-3-[3-(cyclopropylsulfamoyl)phenyl]sulfonylurea
PubChem CID15479964
Molecular FormulaC22H28ClN3O5S2
Molecular Weight514.07 g/mol
Exact Mass513.12
IUPAC Name1-[4-chloro-2,6-di(propan-2-yl)phenyl]-3-[3-(cyclopropylsulfamoyl)phenyl]sulfonylurea
SMILESCC(C)c1cc(Cl)cc(C(C)C)c1NC(=O)NS(=O)(=O)c1cccc(S(=O)(=O)NC2CC2)c1
InChIInChI=1S/C22H28ClN3O5S2/c1-13(2)19-10-15(23)11-20(14(3)4)21(19)24-22(27)26-33(30,31)18-7-5-6-17(12-18)32(28,29)25-16-8-9-16/h5-7,10-14,16,25H,8-9H2,1-4H3,(H2,24,26,27)
InChIKeyCNURUMDYICDXJZ-UHFFFAOYSA-N
XLogP4.54
TPSA121.44 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500514.07
LogP ≤ 54.54
H-Bond Donors ≤ 53
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-(cyclopropylsulfamoyl)phenyl]sulfonylurea?
The IUPAC name of 1-[4-chloro-2,6-di(propan-2-yl)phenyl]-3-[3-(cyclopropylsulfamoyl)phenyl]sulfonylurea (CID 15479964) is 1-[4-chloro-2,6-di(propan-2-yl)phenyl]-3-[3-(cyclopropylsulfamoyl)phenyl]sulfonylurea.
What is the SMILES notation for 1-[4-chloro-2,6-di(propan-2-yl)phenyl]-3-[3-(cyclopropylsulfamoyl)phenyl]sulfonylurea?
The canonical SMILES for 1-[4-chloro-2,6-di(propan-2-yl)phenyl]-3-[3-(cyclopropylsulfamoyl)phenyl]sulfonylurea is CC(C)c1cc(Cl)cc(C(C)C)c1NC(=O)NS(=O)(=O)c1cccc(S(=O)(=O)NC2CC2)c1.
What is the InChIKey of 1-[4-chloro-2,6-di(propan-2-yl)phenyl]-3-[3-(cyclopropylsulfamoyl)phenyl]sulfonylurea?
The InChIKey is CNURUMDYICDXJZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H28ClN3O5S2/c1-13(2)19-10-15(23)11-20(14(3)4)21(19)24-22(27)26-33(30,31)18-7-5-6-17(12-18)32(28,29)25-16-8-9-16/h5-7,10-14,16,25H,8-9H2,1-4H3,(H2,24,26,27).
What are the key properties of 1-[4-chloro-2,6-di(propan-2-yl)phenyl]-3-[3-(cyclopropylsulfamoyl)phenyl]sulfonylurea?
1-[4-chloro-2,6-di(propan-2-yl)phenyl]-3-[3-(cyclopropylsulfamoyl)phenyl]sulfonylurea has a molecular weight of 514.07 g/mol, XLogP of 4.54, 8 rotatable bonds, 3 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-(cyclopropylsulfamoyl)phenyl]sulfonylurea is sourced from PubChem (CID 15479964), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).

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