1-(3-chloro-4-propan-2-ylsulfonylthiophen-2-yl)-3-(2,5-dichlorophenyl)urea

C14H13Cl3N2O3S2 — CID 2820006

IUPAC1-(3-chloro-4-propan-2-ylsulfonylthiophen-2-yl)-3-(2,5-dichlorophenyl)urea
SMILESCC(C)S(=O)(=O)c1csc(NC(=O)Nc2cc(Cl)ccc2Cl)c1Cl
InChIInChI=1S/C14H13Cl3N2O3S2/c1-7(2)24(21,22)11-6-23-13(12(11)17)19-14(20)18-10-5-8(15)3-4-9(10)16/h3-7H,1-2H3,(H2,18,19,20)
InChIKeyXUTQORNJLNKNLM-UHFFFAOYSA-N
MW427.76 g/mol
LogP5.53
Rot. Bonds4

About 1-(3-chloro-4-propan-2-ylsulfonylthiophen-2-yl)-3-(2,5-dichlorophenyl)urea

1-(3-chloro-4-propan-2-ylsulfonylthiophen-2-yl)-3-(2,5-dichlorophenyl)urea (PubChem CID 2820006) has the molecular formula C14H13Cl3N2O3S2 and a molecular weight of 427.76 g/mol. Its IUPAC name is 1-(3-chloro-4-propan-2-ylsulfonylthiophen-2-yl)-3-(2,5-dichlorophenyl)urea.

Molecular Properties

Compound Name1-(3-chloro-4-propan-2-ylsulfonylthiophen-2-yl)-3-(2,5-dichlorophenyl)urea
PubChem CID2820006
Molecular FormulaC14H13Cl3N2O3S2
Molecular Weight427.76 g/mol
Exact Mass425.94
IUPAC Name1-(3-chloro-4-propan-2-ylsulfonylthiophen-2-yl)-3-(2,5-dichlorophenyl)urea
SMILESCC(C)S(=O)(=O)c1csc(NC(=O)Nc2cc(Cl)ccc2Cl)c1Cl
InChIInChI=1S/C14H13Cl3N2O3S2/c1-7(2)24(21,22)11-6-23-13(12(11)17)19-14(20)18-10-5-8(15)3-4-9(10)16/h3-7H,1-2H3,(H2,18,19,20)
InChIKeyXUTQORNJLNKNLM-UHFFFAOYSA-N
XLogP5.53
TPSA75.27 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms24
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500427.76
LogP ≤ 55.53
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 1-(3-chloro-4-propan-2-ylsulfonylthiophen-2-yl)-3-(2,5-dichlorophenyl)urea?
The IUPAC name of 1-(3-chloro-4-propan-2-ylsulfonylthiophen-2-yl)-3-(2,5-dichlorophenyl)urea (CID 2820006) is 1-(3-chloro-4-propan-2-ylsulfonylthiophen-2-yl)-3-(2,5-dichlorophenyl)urea.
What is the SMILES notation for 1-(3-chloro-4-propan-2-ylsulfonylthiophen-2-yl)-3-(2,5-dichlorophenyl)urea?
The canonical SMILES for 1-(3-chloro-4-propan-2-ylsulfonylthiophen-2-yl)-3-(2,5-dichlorophenyl)urea is CC(C)S(=O)(=O)c1csc(NC(=O)Nc2cc(Cl)ccc2Cl)c1Cl.
What is the InChIKey of 1-(3-chloro-4-propan-2-ylsulfonylthiophen-2-yl)-3-(2,5-dichlorophenyl)urea?
The InChIKey is XUTQORNJLNKNLM-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H13Cl3N2O3S2/c1-7(2)24(21,22)11-6-23-13(12(11)17)19-14(20)18-10-5-8(15)3-4-9(10)16/h3-7H,1-2H3,(H2,18,19,20).
What are the key properties of 1-(3-chloro-4-propan-2-ylsulfonylthiophen-2-yl)-3-(2,5-dichlorophenyl)urea?
1-(3-chloro-4-propan-2-ylsulfonylthiophen-2-yl)-3-(2,5-dichlorophenyl)urea has a molecular weight of 427.76 g/mol, XLogP of 5.53, 4 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(3-chloro-4-propan-2-ylsulfonylthiophen-2-yl)-3-(2,5-dichlorophenyl)urea is sourced from PubChem (CID 2820006), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).