1-[3-(7-azaspiro[3.5]nonan-2-ylsulfonyl)-4-chloro-2-hydroxyphenyl]-3-[(7S)-4,5,6,7-tetrahydro-1-benzofuran-7-yl]urea

C23H28ClN3O5S — CID 155248852

IUPAC1-[3-(7-azaspiro[3.5]nonan-2-ylsulfonyl)-4-chloro-2-hydroxyphenyl]-3-[(7S)-4,5,6,7-tetrahydro-1-benzofuran-7-yl]urea
SMILESO=C(Nc1ccc(Cl)c(S(=O)(=O)C2CC3(CCNCC3)C2)c1O)N[C@H]1CCCc2ccoc21
InChIInChI=1S/C23H28ClN3O5S/c24-16-4-5-17(26-22(29)27-18-3-1-2-14-6-11-32-20(14)18)19(28)21(16)33(30,31)15-12-23(13-15)7-9-25-10-8-23/h4-6,11,15,18,25,28H,1-3,7-10,12-13H2,(H2,26,27,29)/t18-/m0/s1
InChIKeyOOYVWVBERRWKFH-SFHVURJKSA-N
MW494.01 g/mol
LogP4.14
Rot. Bonds4

About 1-[3-(7-azaspiro[3.5]nonan-2-ylsulfonyl)-4-chloro-2-hydroxyphenyl]-3-[(7S)-4,5,6,7-tetrahydro-1-benzofuran-7-yl]urea

1-[3-(7-azaspiro[3.5]nonan-2-ylsulfonyl)-4-chloro-2-hydroxyphenyl]-3-[(7S)-4,5,6,7-tetrahydro-1-benzofuran-7-yl]urea (PubChem CID 155248852) has the molecular formula C23H28ClN3O5S and a molecular weight of 494.01 g/mol. Its IUPAC name is 1-[3-(7-azaspiro[3.5]nonan-2-ylsulfonyl)-4-chloro-2-hydroxyphenyl]-3-[(7S)-4,5,6,7-tetrahydro-1-benzofuran-7-yl]urea.

Molecular Properties

Compound Name1-[3-(7-azaspiro[3.5]nonan-2-ylsulfonyl)-4-chloro-2-hydroxyphenyl]-3-[(7S)-4,5,6,7-tetrahydro-1-benzofuran-7-yl]urea
PubChem CID155248852
Molecular FormulaC23H28ClN3O5S
Molecular Weight494.01 g/mol
Exact Mass493.14
IUPAC Name1-[3-(7-azaspiro[3.5]nonan-2-ylsulfonyl)-4-chloro-2-hydroxyphenyl]-3-[(7S)-4,5,6,7-tetrahydro-1-benzofuran-7-yl]urea
SMILESO=C(Nc1ccc(Cl)c(S(=O)(=O)C2CC3(CCNCC3)C2)c1O)N[C@H]1CCCc2ccoc21
InChIInChI=1S/C23H28ClN3O5S/c24-16-4-5-17(26-22(29)27-18-3-1-2-14-6-11-32-20(14)18)19(28)21(16)33(30,31)15-12-23(13-15)7-9-25-10-8-23/h4-6,11,15,18,25,28H,1-3,7-10,12-13H2,(H2,26,27,29)/t18-/m0/s1
InChIKeyOOYVWVBERRWKFH-SFHVURJKSA-N
XLogP4.14
TPSA120.67 Ų
H-Bond Donors4
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500494.01
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-[3-(7-azaspiro[3.5]nonan-2-ylsulfonyl)-4-chloro-2-hydroxyphenyl]-3-[(7S)-4,5,6,7-tetrahydro-1-benzofuran-7-yl]urea?
The IUPAC name of 1-[3-(7-azaspiro[3.5]nonan-2-ylsulfonyl)-4-chloro-2-hydroxyphenyl]-3-[(7S)-4,5,6,7-tetrahydro-1-benzofuran-7-yl]urea (CID 155248852) is 1-[3-(7-azaspiro[3.5]nonan-2-ylsulfonyl)-4-chloro-2-hydroxyphenyl]-3-[(7S)-4,5,6,7-tetrahydro-1-benzofuran-7-yl]urea.
What is the SMILES notation for 1-[3-(7-azaspiro[3.5]nonan-2-ylsulfonyl)-4-chloro-2-hydroxyphenyl]-3-[(7S)-4,5,6,7-tetrahydro-1-benzofuran-7-yl]urea?
The canonical SMILES for 1-[3-(7-azaspiro[3.5]nonan-2-ylsulfonyl)-4-chloro-2-hydroxyphenyl]-3-[(7S)-4,5,6,7-tetrahydro-1-benzofuran-7-yl]urea is O=C(Nc1ccc(Cl)c(S(=O)(=O)C2CC3(CCNCC3)C2)c1O)N[C@H]1CCCc2ccoc21.
What is the InChIKey of 1-[3-(7-azaspiro[3.5]nonan-2-ylsulfonyl)-4-chloro-2-hydroxyphenyl]-3-[(7S)-4,5,6,7-tetrahydro-1-benzofuran-7-yl]urea?
The InChIKey is OOYVWVBERRWKFH-SFHVURJKSA-N. The full InChI is InChI=1S/C23H28ClN3O5S/c24-16-4-5-17(26-22(29)27-18-3-1-2-14-6-11-32-20(14)18)19(28)21(16)33(30,31)15-12-23(13-15)7-9-25-10-8-23/h4-6,11,15,18,25,28H,1-3,7-10,12-13H2,(H2,26,27,29)/t18-/m0/s1.
What are the key properties of 1-[3-(7-azaspiro[3.5]nonan-2-ylsulfonyl)-4-chloro-2-hydroxyphenyl]-3-[(7S)-4,5,6,7-tetrahydro-1-benzofuran-7-yl]urea?
1-[3-(7-azaspiro[3.5]nonan-2-ylsulfonyl)-4-chloro-2-hydroxyphenyl]-3-[(7S)-4,5,6,7-tetrahydro-1-benzofuran-7-yl]urea has a molecular weight of 494.01 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-[3-(7-azaspiro[3.5]nonan-2-ylsulfonyl)-4-chloro-2-hydroxyphenyl]-3-[(7S)-4,5,6,7-tetrahydro-1-benzofuran-7-yl]urea is sourced from PubChem (CID 155248852), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).