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

C20H24ClN3O5S — CID 147877003

IUPAC1-(4-chloro-2-hydroxy-3-piperidin-4-ylsulfonylphenyl)-3-[(7S)-4,5,6,7-tetrahydro-1-benzofuran-7-yl]urea
SMILESO=C(Nc1ccc(Cl)c(S(=O)(=O)C2CCNCC2)c1O)N[C@H]1CCCc2ccoc21
InChIInChI=1S/C20H24ClN3O5S/c21-14-4-5-15(17(25)19(14)30(27,28)13-6-9-22-10-7-13)23-20(26)24-16-3-1-2-12-8-11-29-18(12)16/h4-5,8,11,13,16,22,25H,1-3,6-7,9-10H2,(H2,23,24,26)/t16-/m0/s1
InChIKeyHZSGYBWSBHJWIZ-INIZCTEOSA-N
MW453.95 g/mol
LogP3.36
Rot. Bonds4

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

1-(4-chloro-2-hydroxy-3-piperidin-4-ylsulfonylphenyl)-3-[(7S)-4,5,6,7-tetrahydro-1-benzofuran-7-yl]urea (PubChem CID 147877003) has the molecular formula C20H24ClN3O5S and a molecular weight of 453.95 g/mol. Its IUPAC name is 1-(4-chloro-2-hydroxy-3-piperidin-4-ylsulfonylphenyl)-3-[(7S)-4,5,6,7-tetrahydro-1-benzofuran-7-yl]urea.

Molecular Properties

Compound Name1-(4-chloro-2-hydroxy-3-piperidin-4-ylsulfonylphenyl)-3-[(7S)-4,5,6,7-tetrahydro-1-benzofuran-7-yl]urea
PubChem CID147877003
Molecular FormulaC20H24ClN3O5S
Molecular Weight453.95 g/mol
Exact Mass453.11
IUPAC Name1-(4-chloro-2-hydroxy-3-piperidin-4-ylsulfonylphenyl)-3-[(7S)-4,5,6,7-tetrahydro-1-benzofuran-7-yl]urea
SMILESO=C(Nc1ccc(Cl)c(S(=O)(=O)C2CCNCC2)c1O)N[C@H]1CCCc2ccoc21
InChIInChI=1S/C20H24ClN3O5S/c21-14-4-5-15(17(25)19(14)30(27,28)13-6-9-22-10-7-13)23-20(26)24-16-3-1-2-12-8-11-29-18(12)16/h4-5,8,11,13,16,22,25H,1-3,6-7,9-10H2,(H2,23,24,26)/t16-/m0/s1
InChIKeyHZSGYBWSBHJWIZ-INIZCTEOSA-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'}

Analyze 1-(4-chloro-2-hydroxy-3-piperidin-4-ylsulfonylphenyl)-3-[(7S)-4,5,6,7-tetrahydro-1-benzofuran-7-yl]urea with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of 1-(4-chloro-2-hydroxy-3-piperidin-4-ylsulfonylphenyl)-3-[(7S)-4,5,6,7-tetrahydro-1-benzofuran-7-yl]urea?
The IUPAC name of 1-(4-chloro-2-hydroxy-3-piperidin-4-ylsulfonylphenyl)-3-[(7S)-4,5,6,7-tetrahydro-1-benzofuran-7-yl]urea (CID 147877003) is 1-(4-chloro-2-hydroxy-3-piperidin-4-ylsulfonylphenyl)-3-[(7S)-4,5,6,7-tetrahydro-1-benzofuran-7-yl]urea.
What is the SMILES notation for 1-(4-chloro-2-hydroxy-3-piperidin-4-ylsulfonylphenyl)-3-[(7S)-4,5,6,7-tetrahydro-1-benzofuran-7-yl]urea?
The canonical SMILES for 1-(4-chloro-2-hydroxy-3-piperidin-4-ylsulfonylphenyl)-3-[(7S)-4,5,6,7-tetrahydro-1-benzofuran-7-yl]urea is O=C(Nc1ccc(Cl)c(S(=O)(=O)C2CCNCC2)c1O)N[C@H]1CCCc2ccoc21.
What is the InChIKey of 1-(4-chloro-2-hydroxy-3-piperidin-4-ylsulfonylphenyl)-3-[(7S)-4,5,6,7-tetrahydro-1-benzofuran-7-yl]urea?
The InChIKey is HZSGYBWSBHJWIZ-INIZCTEOSA-N. The full InChI is InChI=1S/C20H24ClN3O5S/c21-14-4-5-15(17(25)19(14)30(27,28)13-6-9-22-10-7-13)23-20(26)24-16-3-1-2-12-8-11-29-18(12)16/h4-5,8,11,13,16,22,25H,1-3,6-7,9-10H2,(H2,23,24,26)/t16-/m0/s1.
What are the key properties of 1-(4-chloro-2-hydroxy-3-piperidin-4-ylsulfonylphenyl)-3-[(7S)-4,5,6,7-tetrahydro-1-benzofuran-7-yl]urea?
1-(4-chloro-2-hydroxy-3-piperidin-4-ylsulfonylphenyl)-3-[(7S)-4,5,6,7-tetrahydro-1-benzofuran-7-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-piperidin-4-ylsulfonylphenyl)-3-[(7S)-4,5,6,7-tetrahydro-1-benzofuran-7-yl]urea is sourced from PubChem (CID 147877003), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).