CID 88948929

C34H33BN2O5S2 — CID 88948929

IUPAC—
SMILES[B]c1ccc(C2CC(O)=C3CN(S(=O)(=O)c4ccc(C)cc4)C(c4ccccc4)C[C@@H]3N2S(=O)(=O)c2ccc(C)cc2)cc1
InChIInChI=1S/C34H33BN2O5S2/c1-23-8-16-28(17-9-23)43(39,40)36-22-30-33(20-31(36)25-6-4-3-5-7-25)37(44(41,42)29-18-10-24(2)11-19-29)32(21-34(30)38)26-12-14-27(35)15-13-26/h3-19,31-33,38H,20-22H2,1-2H3/t31?,32?,33-/m0/s1
InChIKeyHRTUCEMPTHTGDV-PJUZOBRJSA-N
MW624.59 g/mol
LogP5.25
Rot. Bonds6

About CID 88948929

CID 88948929 (PubChem CID 88948929) has the molecular formula C34H33BN2O5S2 and a molecular weight of 624.59 g/mol.

Molecular Properties

Compound NameCID 88948929
PubChem CID88948929
Molecular FormulaC34H33BN2O5S2
Molecular Weight624.59 g/mol
Exact Mass624.19
IUPAC Name—
SMILES[B]c1ccc(C2CC(O)=C3CN(S(=O)(=O)c4ccc(C)cc4)C(c4ccccc4)C[C@@H]3N2S(=O)(=O)c2ccc(C)cc2)cc1
InChIInChI=1S/C34H33BN2O5S2/c1-23-8-16-28(17-9-23)43(39,40)36-22-30-33(20-31(36)25-6-4-3-5-7-25)37(44(41,42)29-18-10-24(2)11-19-29)32(21-34(30)38)26-12-14-27(35)15-13-26/h3-19,31-33,38H,20-22H2,1-2H3/t31?,32?,33-/m0/s1
InChIKeyHRTUCEMPTHTGDV-PJUZOBRJSA-N
XLogP5.25
TPSA94.99 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms44
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500624.59
LogP ≤ 55.25
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

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4-chloro-1-(4-methylphenyl)sulfonyl-2-phenylpiperidine
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(2S,3R,5S)-3-fluoro-1-(4-methylphenyl)sulfonyl-5-phenylpyrrolidin-2-ol
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[(3S,5S)-1-(4-methylphenyl)sulfonyl-5-phenylpyrrolidin-3-yl]-tri(propan-2-yl)silane
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methyl (2R,6S)-4-hydroxy-1-(4-methylphenyl)sulfonyl-2-phenyl-6-propyl-3,6-dihydro-2H-pyridine-5-carboxylate
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Frequently Asked Questions

What is the IUPAC name of CID 88948929?
The IUPAC name of CID 88948929 (CID 88948929) is not available.
What is the SMILES notation for CID 88948929?
The canonical SMILES for CID 88948929 is [B]c1ccc(C2CC(O)=C3CN(S(=O)(=O)c4ccc(C)cc4)C(c4ccccc4)C[C@@H]3N2S(=O)(=O)c2ccc(C)cc2)cc1.
What is the InChIKey of CID 88948929?
The InChIKey is HRTUCEMPTHTGDV-PJUZOBRJSA-N. The full InChI is InChI=1S/C34H33BN2O5S2/c1-23-8-16-28(17-9-23)43(39,40)36-22-30-33(20-31(36)25-6-4-3-5-7-25)37(44(41,42)29-18-10-24(2)11-19-29)32(21-34(30)38)26-12-14-27(35)15-13-26/h3-19,31-33,38H,20-22H2,1-2H3/t31?,32?,33-/m0/s1.
What are the key properties of CID 88948929?
CID 88948929 has a molecular weight of 624.59 g/mol, XLogP of 5.25, 6 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for CID 88948929 is sourced from PubChem (CID 88948929), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).