1-[4-chloro-3-(2,2-dimethylpiperidin-3-yl)sulfonyl-2-hydroxyphenyl]-3-(4,5,6,7-tetrahydro-1-benzofuran-7-yl)urea

C22H28ClN3O5S — CID 155248849

IUPAC1-[4-chloro-3-(2,2-dimethylpiperidin-3-yl)sulfonyl-2-hydroxyphenyl]-3-(4,5,6,7-tetrahydro-1-benzofuran-7-yl)urea
SMILESCC1(C)NCCCC1S(=O)(=O)c1c(Cl)ccc(NC(=O)NC2CCCc3ccoc32)c1O
InChIInChI=1S/C22H28ClN3O5S/c1-22(2)17(7-4-11-24-22)32(29,30)20-14(23)8-9-15(18(20)27)25-21(28)26-16-6-3-5-13-10-12-31-19(13)16/h8-10,12,16-17,24,27H,3-7,11H2,1-2H3,(H2,25,26,28)
InChIKeyOGIPFTPNYHBLPU-UHFFFAOYSA-N
MW482.00 g/mol
LogP4.14
Rot. Bonds4

About 1-[4-chloro-3-(2,2-dimethylpiperidin-3-yl)sulfonyl-2-hydroxyphenyl]-3-(4,5,6,7-tetrahydro-1-benzofuran-7-yl)urea

1-[4-chloro-3-(2,2-dimethylpiperidin-3-yl)sulfonyl-2-hydroxyphenyl]-3-(4,5,6,7-tetrahydro-1-benzofuran-7-yl)urea (PubChem CID 155248849) has the molecular formula C22H28ClN3O5S and a molecular weight of 482.00 g/mol. Its IUPAC name is 1-[4-chloro-3-(2,2-dimethylpiperidin-3-yl)sulfonyl-2-hydroxyphenyl]-3-(4,5,6,7-tetrahydro-1-benzofuran-7-yl)urea.

Molecular Properties

Compound Name1-[4-chloro-3-(2,2-dimethylpiperidin-3-yl)sulfonyl-2-hydroxyphenyl]-3-(4,5,6,7-tetrahydro-1-benzofuran-7-yl)urea
PubChem CID155248849
Molecular FormulaC22H28ClN3O5S
Molecular Weight482.00 g/mol
Exact Mass481.14
IUPAC Name1-[4-chloro-3-(2,2-dimethylpiperidin-3-yl)sulfonyl-2-hydroxyphenyl]-3-(4,5,6,7-tetrahydro-1-benzofuran-7-yl)urea
SMILESCC1(C)NCCCC1S(=O)(=O)c1c(Cl)ccc(NC(=O)NC2CCCc3ccoc32)c1O
InChIInChI=1S/C22H28ClN3O5S/c1-22(2)17(7-4-11-24-22)32(29,30)20-14(23)8-9-15(18(20)27)25-21(28)26-16-6-3-5-13-10-12-31-19(13)16/h8-10,12,16-17,24,27H,3-7,11H2,1-2H3,(H2,25,26,28)
InChIKeyOGIPFTPNYHBLPU-UHFFFAOYSA-N
XLogP4.14
TPSA120.67 Ų
H-Bond Donors4
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500482.00
LogP ≤ 54.14
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'catechol', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 1-[4-chloro-3-(2,2-dimethylpiperidin-3-yl)sulfonyl-2-hydroxyphenyl]-3-(4,5,6,7-tetrahydro-1-benzofuran-7-yl)urea?
The IUPAC name of 1-[4-chloro-3-(2,2-dimethylpiperidin-3-yl)sulfonyl-2-hydroxyphenyl]-3-(4,5,6,7-tetrahydro-1-benzofuran-7-yl)urea (CID 155248849) is 1-[4-chloro-3-(2,2-dimethylpiperidin-3-yl)sulfonyl-2-hydroxyphenyl]-3-(4,5,6,7-tetrahydro-1-benzofuran-7-yl)urea.
What is the SMILES notation for 1-[4-chloro-3-(2,2-dimethylpiperidin-3-yl)sulfonyl-2-hydroxyphenyl]-3-(4,5,6,7-tetrahydro-1-benzofuran-7-yl)urea?
The canonical SMILES for 1-[4-chloro-3-(2,2-dimethylpiperidin-3-yl)sulfonyl-2-hydroxyphenyl]-3-(4,5,6,7-tetrahydro-1-benzofuran-7-yl)urea is CC1(C)NCCCC1S(=O)(=O)c1c(Cl)ccc(NC(=O)NC2CCCc3ccoc32)c1O.
What is the InChIKey of 1-[4-chloro-3-(2,2-dimethylpiperidin-3-yl)sulfonyl-2-hydroxyphenyl]-3-(4,5,6,7-tetrahydro-1-benzofuran-7-yl)urea?
The InChIKey is OGIPFTPNYHBLPU-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H28ClN3O5S/c1-22(2)17(7-4-11-24-22)32(29,30)20-14(23)8-9-15(18(20)27)25-21(28)26-16-6-3-5-13-10-12-31-19(13)16/h8-10,12,16-17,24,27H,3-7,11H2,1-2H3,(H2,25,26,28).
What are the key properties of 1-[4-chloro-3-(2,2-dimethylpiperidin-3-yl)sulfonyl-2-hydroxyphenyl]-3-(4,5,6,7-tetrahydro-1-benzofuran-7-yl)urea?
1-[4-chloro-3-(2,2-dimethylpiperidin-3-yl)sulfonyl-2-hydroxyphenyl]-3-(4,5,6,7-tetrahydro-1-benzofuran-7-yl)urea has a molecular weight of 482.00 g/mol, XLogP of 4.14, 4 rotatable bonds, 4 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[4-chloro-3-(2,2-dimethylpiperidin-3-yl)sulfonyl-2-hydroxyphenyl]-3-(4,5,6,7-tetrahydro-1-benzofuran-7-yl)urea is sourced from PubChem (CID 155248849), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).