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

C20H24ClN3O5S — CID 155248890

IUPAC1-[4-chloro-2-hydroxy-3-[(3S)-piperidin-3-yl]sulfonylphenyl]-3-[(4R)-4,5,6,7-tetrahydro-1-benzofuran-4-yl]urea
SMILESO=C(Nc1ccc(Cl)c(S(=O)(=O)[C@H]2CCCNC2)c1O)N[C@@H]1CCCc2occc21
InChIInChI=1S/C20H24ClN3O5S/c21-14-6-7-16(18(25)19(14)30(27,28)12-3-2-9-22-11-12)24-20(26)23-15-4-1-5-17-13(15)8-10-29-17/h6-8,10,12,15,22,25H,1-5,9,11H2,(H2,23,24,26)/t12-,15+/m0/s1
InChIKeyWWEHPXIDERGHNN-SWLSCSKDSA-N
MW453.95 g/mol
LogP3.36
Rot. Bonds4

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

1-[4-chloro-2-hydroxy-3-[(3S)-piperidin-3-yl]sulfonylphenyl]-3-[(4R)-4,5,6,7-tetrahydro-1-benzofuran-4-yl]urea (PubChem CID 155248890) has the molecular formula C20H24ClN3O5S and a molecular weight of 453.95 g/mol. Its IUPAC name is 1-[4-chloro-2-hydroxy-3-[(3S)-piperidin-3-yl]sulfonylphenyl]-3-[(4R)-4,5,6,7-tetrahydro-1-benzofuran-4-yl]urea.

Molecular Properties

Compound Name1-[4-chloro-2-hydroxy-3-[(3S)-piperidin-3-yl]sulfonylphenyl]-3-[(4R)-4,5,6,7-tetrahydro-1-benzofuran-4-yl]urea
PubChem CID155248890
Molecular FormulaC20H24ClN3O5S
Molecular Weight453.95 g/mol
Exact Mass453.11
IUPAC Name1-[4-chloro-2-hydroxy-3-[(3S)-piperidin-3-yl]sulfonylphenyl]-3-[(4R)-4,5,6,7-tetrahydro-1-benzofuran-4-yl]urea
SMILESO=C(Nc1ccc(Cl)c(S(=O)(=O)[C@H]2CCCNC2)c1O)N[C@@H]1CCCc2occc21
InChIInChI=1S/C20H24ClN3O5S/c21-14-6-7-16(18(25)19(14)30(27,28)12-3-2-9-22-11-12)24-20(26)23-15-4-1-5-17-13(15)8-10-29-17/h6-8,10,12,15,22,25H,1-5,9,11H2,(H2,23,24,26)/t12-,15+/m0/s1
InChIKeyWWEHPXIDERGHNN-SWLSCSKDSA-N
XLogP3.36
TPSA120.67 Ų
H-Bond Donors4
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500453.95
LogP ≤ 53.36
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-[(4R)-4,5,6,7-tetrahydro-1-benzofuran-4-yl]urea?
The IUPAC name of 1-[4-chloro-2-hydroxy-3-[(3S)-piperidin-3-yl]sulfonylphenyl]-3-[(4R)-4,5,6,7-tetrahydro-1-benzofuran-4-yl]urea (CID 155248890) is 1-[4-chloro-2-hydroxy-3-[(3S)-piperidin-3-yl]sulfonylphenyl]-3-[(4R)-4,5,6,7-tetrahydro-1-benzofuran-4-yl]urea.
What is the SMILES notation for 1-[4-chloro-2-hydroxy-3-[(3S)-piperidin-3-yl]sulfonylphenyl]-3-[(4R)-4,5,6,7-tetrahydro-1-benzofuran-4-yl]urea?
The canonical SMILES for 1-[4-chloro-2-hydroxy-3-[(3S)-piperidin-3-yl]sulfonylphenyl]-3-[(4R)-4,5,6,7-tetrahydro-1-benzofuran-4-yl]urea is O=C(Nc1ccc(Cl)c(S(=O)(=O)[C@H]2CCCNC2)c1O)N[C@@H]1CCCc2occc21.
What is the InChIKey of 1-[4-chloro-2-hydroxy-3-[(3S)-piperidin-3-yl]sulfonylphenyl]-3-[(4R)-4,5,6,7-tetrahydro-1-benzofuran-4-yl]urea?
The InChIKey is WWEHPXIDERGHNN-SWLSCSKDSA-N. The full InChI is InChI=1S/C20H24ClN3O5S/c21-14-6-7-16(18(25)19(14)30(27,28)12-3-2-9-22-11-12)24-20(26)23-15-4-1-5-17-13(15)8-10-29-17/h6-8,10,12,15,22,25H,1-5,9,11H2,(H2,23,24,26)/t12-,15+/m0/s1.
What are the key properties of 1-[4-chloro-2-hydroxy-3-[(3S)-piperidin-3-yl]sulfonylphenyl]-3-[(4R)-4,5,6,7-tetrahydro-1-benzofuran-4-yl]urea?
1-[4-chloro-2-hydroxy-3-[(3S)-piperidin-3-yl]sulfonylphenyl]-3-[(4R)-4,5,6,7-tetrahydro-1-benzofuran-4-yl]urea has a molecular weight of 453.95 g/mol, XLogP of 3.36, 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-[(4R)-4,5,6,7-tetrahydro-1-benzofuran-4-yl]urea is sourced from PubChem (CID 155248890), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).