1-[4-chloro-2-hydroxy-3-[(3S)-piperidin-3-yl]sulfonylphenyl]-3-(2-methyl-4,5,6,7-tetrahydro-1-benzofuran-7-yl)urea

C21H26ClN3O5S — CID 155248842

IUPAC1-[4-chloro-2-hydroxy-3-[(3S)-piperidin-3-yl]sulfonylphenyl]-3-(2-methyl-4,5,6,7-tetrahydro-1-benzofuran-7-yl)urea
SMILESCc1cc2c(o1)C(NC(=O)Nc1ccc(Cl)c(S(=O)(=O)[C@H]3CCCNC3)c1O)CCC2
InChIInChI=1S/C21H26ClN3O5S/c1-12-10-13-4-2-6-17(19(13)30-12)25-21(27)24-16-8-7-15(22)20(18(16)26)31(28,29)14-5-3-9-23-11-14/h7-8,10,14,17,23,26H,2-6,9,11H2,1H3,(H2,24,25,27)/t14-,17?/m0/s1
InChIKeyKGOOMSGIRGQVIN-MBIQTGHCSA-N
MW467.98 g/mol
LogP3.67
Rot. Bonds4

About 1-[4-chloro-2-hydroxy-3-[(3S)-piperidin-3-yl]sulfonylphenyl]-3-(2-methyl-4,5,6,7-tetrahydro-1-benzofuran-7-yl)urea

1-[4-chloro-2-hydroxy-3-[(3S)-piperidin-3-yl]sulfonylphenyl]-3-(2-methyl-4,5,6,7-tetrahydro-1-benzofuran-7-yl)urea (PubChem CID 155248842) has the molecular formula C21H26ClN3O5S and a molecular weight of 467.98 g/mol. Its IUPAC name is 1-[4-chloro-2-hydroxy-3-[(3S)-piperidin-3-yl]sulfonylphenyl]-3-(2-methyl-4,5,6,7-tetrahydro-1-benzofuran-7-yl)urea.

Molecular Properties

Compound Name1-[4-chloro-2-hydroxy-3-[(3S)-piperidin-3-yl]sulfonylphenyl]-3-(2-methyl-4,5,6,7-tetrahydro-1-benzofuran-7-yl)urea
PubChem CID155248842
Molecular FormulaC21H26ClN3O5S
Molecular Weight467.98 g/mol
Exact Mass467.13
IUPAC Name1-[4-chloro-2-hydroxy-3-[(3S)-piperidin-3-yl]sulfonylphenyl]-3-(2-methyl-4,5,6,7-tetrahydro-1-benzofuran-7-yl)urea
SMILESCc1cc2c(o1)C(NC(=O)Nc1ccc(Cl)c(S(=O)(=O)[C@H]3CCCNC3)c1O)CCC2
InChIInChI=1S/C21H26ClN3O5S/c1-12-10-13-4-2-6-17(19(13)30-12)25-21(27)24-16-8-7-15(22)20(18(16)26)31(28,29)14-5-3-9-23-11-14/h7-8,10,14,17,23,26H,2-6,9,11H2,1H3,(H2,24,25,27)/t14-,17?/m0/s1
InChIKeyKGOOMSGIRGQVIN-MBIQTGHCSA-N
XLogP3.67
TPSA120.67 Ų
H-Bond Donors4
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500467.98
LogP ≤ 53.67
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-2-hydroxy-3-[(3S)-piperidin-3-yl]sulfonylphenyl]-3-(2-methyl-4,5,6,7-tetrahydro-1-benzofuran-7-yl)urea?
The IUPAC name of 1-[4-chloro-2-hydroxy-3-[(3S)-piperidin-3-yl]sulfonylphenyl]-3-(2-methyl-4,5,6,7-tetrahydro-1-benzofuran-7-yl)urea (CID 155248842) is 1-[4-chloro-2-hydroxy-3-[(3S)-piperidin-3-yl]sulfonylphenyl]-3-(2-methyl-4,5,6,7-tetrahydro-1-benzofuran-7-yl)urea.
What is the SMILES notation for 1-[4-chloro-2-hydroxy-3-[(3S)-piperidin-3-yl]sulfonylphenyl]-3-(2-methyl-4,5,6,7-tetrahydro-1-benzofuran-7-yl)urea?
The canonical SMILES for 1-[4-chloro-2-hydroxy-3-[(3S)-piperidin-3-yl]sulfonylphenyl]-3-(2-methyl-4,5,6,7-tetrahydro-1-benzofuran-7-yl)urea is Cc1cc2c(o1)C(NC(=O)Nc1ccc(Cl)c(S(=O)(=O)[C@H]3CCCNC3)c1O)CCC2.
What is the InChIKey of 1-[4-chloro-2-hydroxy-3-[(3S)-piperidin-3-yl]sulfonylphenyl]-3-(2-methyl-4,5,6,7-tetrahydro-1-benzofuran-7-yl)urea?
The InChIKey is KGOOMSGIRGQVIN-MBIQTGHCSA-N. The full InChI is InChI=1S/C21H26ClN3O5S/c1-12-10-13-4-2-6-17(19(13)30-12)25-21(27)24-16-8-7-15(22)20(18(16)26)31(28,29)14-5-3-9-23-11-14/h7-8,10,14,17,23,26H,2-6,9,11H2,1H3,(H2,24,25,27)/t14-,17?/m0/s1.
What are the key properties of 1-[4-chloro-2-hydroxy-3-[(3S)-piperidin-3-yl]sulfonylphenyl]-3-(2-methyl-4,5,6,7-tetrahydro-1-benzofuran-7-yl)urea?
1-[4-chloro-2-hydroxy-3-[(3S)-piperidin-3-yl]sulfonylphenyl]-3-(2-methyl-4,5,6,7-tetrahydro-1-benzofuran-7-yl)urea has a molecular weight of 467.98 g/mol, XLogP of 3.67, 4 rotatable bonds, 4 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[4-chloro-2-hydroxy-3-[(3S)-piperidin-3-yl]sulfonylphenyl]-3-(2-methyl-4,5,6,7-tetrahydro-1-benzofuran-7-yl)urea is sourced from PubChem (CID 155248842), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).