1-[3-[[(1S,5S)-3-benzyl-3,8-diazabicyclo[3.2.1]octan-8-yl]sulfonyl]-4-chloro-2-hydroxyphenyl]-3-(2-phenoxyphenyl)urea

C32H31ClN4O5S — CID 23651124

IUPAC1-[3-[[(1S,5S)-3-benzyl-3,8-diazabicyclo[3.2.1]octan-8-yl]sulfonyl]-4-chloro-2-hydroxyphenyl]-3-(2-phenoxyphenyl)urea
SMILESO=C(Nc1ccccc1Oc1ccccc1)Nc1ccc(Cl)c(S(=O)(=O)N2[C@H]3CC[C@H]2CN(Cc2ccccc2)C3)c1O
InChIInChI=1S/C32H31ClN4O5S/c33-26-17-18-28(35-32(39)34-27-13-7-8-14-29(27)42-25-11-5-2-6-12-25)30(38)31(26)43(40,41)37-23-15-16-24(37)21-36(20-23)19-22-9-3-1-4-10-22/h1-14,17-18,23-24,38H,15-16,19-21H2,(H2,34,35,39)/t23-,24-/m0/s1
InChIKeyHIBBMGQVOXBVFH-ZEQRLZLVSA-N
MW619.14 g/mol
LogP6.52
Rot. Bonds8

About 1-[3-[[(1S,5S)-3-benzyl-3,8-diazabicyclo[3.2.1]octan-8-yl]sulfonyl]-4-chloro-2-hydroxyphenyl]-3-(2-phenoxyphenyl)urea

1-[3-[[(1S,5S)-3-benzyl-3,8-diazabicyclo[3.2.1]octan-8-yl]sulfonyl]-4-chloro-2-hydroxyphenyl]-3-(2-phenoxyphenyl)urea (PubChem CID 23651124) has the molecular formula C32H31ClN4O5S and a molecular weight of 619.14 g/mol. Its IUPAC name is 1-[3-[[(1S,5S)-3-benzyl-3,8-diazabicyclo[3.2.1]octan-8-yl]sulfonyl]-4-chloro-2-hydroxyphenyl]-3-(2-phenoxyphenyl)urea.

Molecular Properties

Compound Name1-[3-[[(1S,5S)-3-benzyl-3,8-diazabicyclo[3.2.1]octan-8-yl]sulfonyl]-4-chloro-2-hydroxyphenyl]-3-(2-phenoxyphenyl)urea
PubChem CID23651124
Molecular FormulaC32H31ClN4O5S
Molecular Weight619.14 g/mol
Exact Mass618.17
IUPAC Name1-[3-[[(1S,5S)-3-benzyl-3,8-diazabicyclo[3.2.1]octan-8-yl]sulfonyl]-4-chloro-2-hydroxyphenyl]-3-(2-phenoxyphenyl)urea
SMILESO=C(Nc1ccccc1Oc1ccccc1)Nc1ccc(Cl)c(S(=O)(=O)N2[C@H]3CC[C@H]2CN(Cc2ccccc2)C3)c1O
InChIInChI=1S/C32H31ClN4O5S/c33-26-17-18-28(35-32(39)34-27-13-7-8-14-29(27)42-25-11-5-2-6-12-25)30(38)31(26)43(40,41)37-23-15-16-24(37)21-36(20-23)19-22-9-3-1-4-10-22/h1-14,17-18,23-24,38H,15-16,19-21H2,(H2,34,35,39)/t23-,24-/m0/s1
InChIKeyHIBBMGQVOXBVFH-ZEQRLZLVSA-N
XLogP6.52
TPSA111.21 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms43
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500619.14
LogP ≤ 56.52
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

1-[4-chloro-2-hydroxy-3-[[(1R,5S)-3-nitroso-8-azabicyclo[3.2.1]octan-8-yl]sulfonyl]phenyl]-3-(3-fluoro-2-methylphenyl)urea
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Frequently Asked Questions

What is the IUPAC name of 1-[3-[[(1S,5S)-3-benzyl-3,8-diazabicyclo[3.2.1]octan-8-yl]sulfonyl]-4-chloro-2-hydroxyphenyl]-3-(2-phenoxyphenyl)urea?
The IUPAC name of 1-[3-[[(1S,5S)-3-benzyl-3,8-diazabicyclo[3.2.1]octan-8-yl]sulfonyl]-4-chloro-2-hydroxyphenyl]-3-(2-phenoxyphenyl)urea (CID 23651124) is 1-[3-[[(1S,5S)-3-benzyl-3,8-diazabicyclo[3.2.1]octan-8-yl]sulfonyl]-4-chloro-2-hydroxyphenyl]-3-(2-phenoxyphenyl)urea.
What is the SMILES notation for 1-[3-[[(1S,5S)-3-benzyl-3,8-diazabicyclo[3.2.1]octan-8-yl]sulfonyl]-4-chloro-2-hydroxyphenyl]-3-(2-phenoxyphenyl)urea?
The canonical SMILES for 1-[3-[[(1S,5S)-3-benzyl-3,8-diazabicyclo[3.2.1]octan-8-yl]sulfonyl]-4-chloro-2-hydroxyphenyl]-3-(2-phenoxyphenyl)urea is O=C(Nc1ccccc1Oc1ccccc1)Nc1ccc(Cl)c(S(=O)(=O)N2[C@H]3CC[C@H]2CN(Cc2ccccc2)C3)c1O.
What is the InChIKey of 1-[3-[[(1S,5S)-3-benzyl-3,8-diazabicyclo[3.2.1]octan-8-yl]sulfonyl]-4-chloro-2-hydroxyphenyl]-3-(2-phenoxyphenyl)urea?
The InChIKey is HIBBMGQVOXBVFH-ZEQRLZLVSA-N. The full InChI is InChI=1S/C32H31ClN4O5S/c33-26-17-18-28(35-32(39)34-27-13-7-8-14-29(27)42-25-11-5-2-6-12-25)30(38)31(26)43(40,41)37-23-15-16-24(37)21-36(20-23)19-22-9-3-1-4-10-22/h1-14,17-18,23-24,38H,15-16,19-21H2,(H2,34,35,39)/t23-,24-/m0/s1.
What are the key properties of 1-[3-[[(1S,5S)-3-benzyl-3,8-diazabicyclo[3.2.1]octan-8-yl]sulfonyl]-4-chloro-2-hydroxyphenyl]-3-(2-phenoxyphenyl)urea?
1-[3-[[(1S,5S)-3-benzyl-3,8-diazabicyclo[3.2.1]octan-8-yl]sulfonyl]-4-chloro-2-hydroxyphenyl]-3-(2-phenoxyphenyl)urea has a molecular weight of 619.14 g/mol, XLogP of 6.52, 8 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[3-[[(1S,5S)-3-benzyl-3,8-diazabicyclo[3.2.1]octan-8-yl]sulfonyl]-4-chloro-2-hydroxyphenyl]-3-(2-phenoxyphenyl)urea is sourced from PubChem (CID 23651124), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).