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

C17H26ClN3O3S — CID 155121072

IUPAC1-[4-chloro-2,6-di(propan-2-yl)phenyl]-3-(1-methylazetidin-3-yl)sulfonylurea
SMILESCC(C)c1cc(Cl)cc(C(C)C)c1NC(=O)NS(=O)(=O)C1CN(C)C1
InChIInChI=1S/C17H26ClN3O3S/c1-10(2)14-6-12(18)7-15(11(3)4)16(14)19-17(22)20-25(23,24)13-8-21(5)9-13/h6-7,10-11,13H,8-9H2,1-5H3,(H2,19,20,22)
InChIKeySVULJWCYFAMRKA-UHFFFAOYSA-N
MW387.93 g/mol
LogP3.35
Rot. Bonds5

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

1-[4-chloro-2,6-di(propan-2-yl)phenyl]-3-(1-methylazetidin-3-yl)sulfonylurea (PubChem CID 155121072) has the molecular formula C17H26ClN3O3S and a molecular weight of 387.93 g/mol. Its IUPAC name is 1-[4-chloro-2,6-di(propan-2-yl)phenyl]-3-(1-methylazetidin-3-yl)sulfonylurea.

Molecular Properties

Compound Name1-[4-chloro-2,6-di(propan-2-yl)phenyl]-3-(1-methylazetidin-3-yl)sulfonylurea
PubChem CID155121072
Molecular FormulaC17H26ClN3O3S
Molecular Weight387.93 g/mol
Exact Mass387.14
IUPAC Name1-[4-chloro-2,6-di(propan-2-yl)phenyl]-3-(1-methylazetidin-3-yl)sulfonylurea
SMILESCC(C)c1cc(Cl)cc(C(C)C)c1NC(=O)NS(=O)(=O)C1CN(C)C1
InChIInChI=1S/C17H26ClN3O3S/c1-10(2)14-6-12(18)7-15(11(3)4)16(14)19-17(22)20-25(23,24)13-8-21(5)9-13/h6-7,10-11,13H,8-9H2,1-5H3,(H2,19,20,22)
InChIKeySVULJWCYFAMRKA-UHFFFAOYSA-N
XLogP3.35
TPSA78.51 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500387.93
LogP ≤ 53.35
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Related Compounds

1-[4-chloro-2,6-di(propan-2-yl)phenyl]-3-(1-methyl-2-oxoazetidin-3-yl)sulfonylurea
CID 137402995
1-[1-(azetidin-3-yl)piperidin-4-yl]sulfonyl-3-[4-chloro-2,6-di(propan-2-yl)phenyl]urea
CID 137403692
1-[4-fluoro-2,6-di(propan-2-yl)phenyl]-3-(1-methylpiperidin-4-yl)sulfonylurea
CID 137404121
1-[4-fluoro-2,6-di(propan-2-yl)phenyl]-3-(1-propan-2-ylpyrrolidin-3-yl)sulfonylurea
CID 137403784
1-[4-chloro-2,6-di(propan-2-yl)phenyl]-3-[2-oxo-1-(2,2,2-trifluoroethyl)pyrrolidin-3-yl]sulfonylurea
CID 137404063
1-[4-chloro-2,6-di(propan-2-yl)phenyl]-3-[3-(cyclopropylsulfamoyl)phenyl]sulfonylurea
CID 15479964
1-[4-chloro-2,6-di(propan-2-yl)phenyl]-3-(1-propan-2-ylpyrazol-3-yl)sulfonylurea
CID 122499872
1-[2,6-di(propan-2-yl)phenyl]-3-(1-methylsulfonylpiperidin-4-yl)sulfonylurea
CID 137403689
1-[4-chloro-2,6-di(propan-2-yl)phenyl]-3-[4-fluoro-3-(1-hydroxyethyl)phenyl]sulfonylurea
CID 18461669
1-[4-chloro-2,6-di(propan-2-yl)phenyl]-3-(6-morpholin-4-ylpyrazin-2-yl)sulfonylurea
CID 137404286
1-[4-chloro-2,6-di(propan-2-yl)phenyl]-3-[(1-propan-2-ylpyrazol-3-yl)sulfonimidoyl]urea
CID 138532543
1-(3-acetyl-4-fluorophenyl)sulfonyl-3-[4-chloro-2,6-di(propan-2-yl)phenyl]urea
CID 18461600

Frequently Asked Questions

What is the IUPAC name of 1-[4-chloro-2,6-di(propan-2-yl)phenyl]-3-(1-methylazetidin-3-yl)sulfonylurea?
The IUPAC name of 1-[4-chloro-2,6-di(propan-2-yl)phenyl]-3-(1-methylazetidin-3-yl)sulfonylurea (CID 155121072) is 1-[4-chloro-2,6-di(propan-2-yl)phenyl]-3-(1-methylazetidin-3-yl)sulfonylurea.
What is the SMILES notation for 1-[4-chloro-2,6-di(propan-2-yl)phenyl]-3-(1-methylazetidin-3-yl)sulfonylurea?
The canonical SMILES for 1-[4-chloro-2,6-di(propan-2-yl)phenyl]-3-(1-methylazetidin-3-yl)sulfonylurea is CC(C)c1cc(Cl)cc(C(C)C)c1NC(=O)NS(=O)(=O)C1CN(C)C1.
What is the InChIKey of 1-[4-chloro-2,6-di(propan-2-yl)phenyl]-3-(1-methylazetidin-3-yl)sulfonylurea?
The InChIKey is SVULJWCYFAMRKA-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H26ClN3O3S/c1-10(2)14-6-12(18)7-15(11(3)4)16(14)19-17(22)20-25(23,24)13-8-21(5)9-13/h6-7,10-11,13H,8-9H2,1-5H3,(H2,19,20,22).
What are the key properties of 1-[4-chloro-2,6-di(propan-2-yl)phenyl]-3-(1-methylazetidin-3-yl)sulfonylurea?
1-[4-chloro-2,6-di(propan-2-yl)phenyl]-3-(1-methylazetidin-3-yl)sulfonylurea has a molecular weight of 387.93 g/mol, XLogP of 3.35, 5 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[4-chloro-2,6-di(propan-2-yl)phenyl]-3-(1-methylazetidin-3-yl)sulfonylurea is sourced from PubChem (CID 155121072), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).