1-[3-[4-(1H-imidazol-2-ylsulfanyl)butoxy]-2-propoxy-5-[(2S,5S)-5-(3,4,5-trimethoxyphenyl)oxolan-2-yl]phenyl]sulfonylpropan-2-one

C32H42N2O9S2 — CID 18643876

IUPAC1-[3-[4-(1H-imidazol-2-ylsulfanyl)butoxy]-2-propoxy-5-[(2S,5S)-5-(3,4,5-trimethoxyphenyl)oxolan-2-yl]phenyl]sulfonylpropan-2-one
SMILESCCCOc1c(OCCCCSc2ncc[nH]2)cc([C@@H]2CC[C@@H](c3cc(OC)c(OC)c(OC)c3)O2)cc1S(=O)(=O)CC(C)=O
InChIInChI=1S/C32H42N2O9S2/c1-6-13-42-31-28(41-14-7-8-15-44-32-33-11-12-34-32)18-23(19-29(31)45(36,37)20-21(2)35)25-10-9-24(43-25)22-16-26(38-3)30(40-5)27(17-22)39-4/h11-12,16-19,24-25H,6-10,13-15,20H2,1-5H3,(H,33,34)/t24-,25-/m0/s1
InChIKeyOKVYBPRXMLLBLN-DQEYMECFSA-N
MW662.83 g/mol
LogP6.13
Rot. Bonds18

About 1-[3-[4-(1H-imidazol-2-ylsulfanyl)butoxy]-2-propoxy-5-[(2S,5S)-5-(3,4,5-trimethoxyphenyl)oxolan-2-yl]phenyl]sulfonylpropan-2-one

1-[3-[4-(1H-imidazol-2-ylsulfanyl)butoxy]-2-propoxy-5-[(2S,5S)-5-(3,4,5-trimethoxyphenyl)oxolan-2-yl]phenyl]sulfonylpropan-2-one (PubChem CID 18643876) has the molecular formula C32H42N2O9S2 and a molecular weight of 662.83 g/mol. Its IUPAC name is 1-[3-[4-(1H-imidazol-2-ylsulfanyl)butoxy]-2-propoxy-5-[(2S,5S)-5-(3,4,5-trimethoxyphenyl)oxolan-2-yl]phenyl]sulfonylpropan-2-one.

Molecular Properties

Compound Name1-[3-[4-(1H-imidazol-2-ylsulfanyl)butoxy]-2-propoxy-5-[(2S,5S)-5-(3,4,5-trimethoxyphenyl)oxolan-2-yl]phenyl]sulfonylpropan-2-one
PubChem CID18643876
Molecular FormulaC32H42N2O9S2
Molecular Weight662.83 g/mol
Exact Mass662.23
IUPAC Name1-[3-[4-(1H-imidazol-2-ylsulfanyl)butoxy]-2-propoxy-5-[(2S,5S)-5-(3,4,5-trimethoxyphenyl)oxolan-2-yl]phenyl]sulfonylpropan-2-one
SMILESCCCOc1c(OCCCCSc2ncc[nH]2)cc([C@@H]2CC[C@@H](c3cc(OC)c(OC)c(OC)c3)O2)cc1S(=O)(=O)CC(C)=O
InChIInChI=1S/C32H42N2O9S2/c1-6-13-42-31-28(41-14-7-8-15-44-32-33-11-12-34-32)18-23(19-29(31)45(36,37)20-21(2)35)25-10-9-24(43-25)22-16-26(38-3)30(40-5)27(17-22)39-4/h11-12,16-19,24-25H,6-10,13-15,20H2,1-5H3,(H,33,34)/t24-,25-/m0/s1
InChIKeyOKVYBPRXMLLBLN-DQEYMECFSA-N
XLogP6.13
TPSA135.27 Ų
H-Bond Donors1
H-Bond Acceptors11
Rotatable Bonds18
Heavy Atoms45
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500662.83
LogP ≤ 56.13
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 1011

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 1-[3-[4-(1H-imidazol-2-ylsulfanyl)butoxy]-2-propoxy-5-[(2S,5S)-5-(3,4,5-trimethoxyphenyl)oxolan-2-yl]phenyl]sulfonylpropan-2-one?
The IUPAC name of 1-[3-[4-(1H-imidazol-2-ylsulfanyl)butoxy]-2-propoxy-5-[(2S,5S)-5-(3,4,5-trimethoxyphenyl)oxolan-2-yl]phenyl]sulfonylpropan-2-one (CID 18643876) is 1-[3-[4-(1H-imidazol-2-ylsulfanyl)butoxy]-2-propoxy-5-[(2S,5S)-5-(3,4,5-trimethoxyphenyl)oxolan-2-yl]phenyl]sulfonylpropan-2-one.
What is the SMILES notation for 1-[3-[4-(1H-imidazol-2-ylsulfanyl)butoxy]-2-propoxy-5-[(2S,5S)-5-(3,4,5-trimethoxyphenyl)oxolan-2-yl]phenyl]sulfonylpropan-2-one?
The canonical SMILES for 1-[3-[4-(1H-imidazol-2-ylsulfanyl)butoxy]-2-propoxy-5-[(2S,5S)-5-(3,4,5-trimethoxyphenyl)oxolan-2-yl]phenyl]sulfonylpropan-2-one is CCCOc1c(OCCCCSc2ncc[nH]2)cc([C@@H]2CC[C@@H](c3cc(OC)c(OC)c(OC)c3)O2)cc1S(=O)(=O)CC(C)=O.
What is the InChIKey of 1-[3-[4-(1H-imidazol-2-ylsulfanyl)butoxy]-2-propoxy-5-[(2S,5S)-5-(3,4,5-trimethoxyphenyl)oxolan-2-yl]phenyl]sulfonylpropan-2-one?
The InChIKey is OKVYBPRXMLLBLN-DQEYMECFSA-N. The full InChI is InChI=1S/C32H42N2O9S2/c1-6-13-42-31-28(41-14-7-8-15-44-32-33-11-12-34-32)18-23(19-29(31)45(36,37)20-21(2)35)25-10-9-24(43-25)22-16-26(38-3)30(40-5)27(17-22)39-4/h11-12,16-19,24-25H,6-10,13-15,20H2,1-5H3,(H,33,34)/t24-,25-/m0/s1.
What are the key properties of 1-[3-[4-(1H-imidazol-2-ylsulfanyl)butoxy]-2-propoxy-5-[(2S,5S)-5-(3,4,5-trimethoxyphenyl)oxolan-2-yl]phenyl]sulfonylpropan-2-one?
1-[3-[4-(1H-imidazol-2-ylsulfanyl)butoxy]-2-propoxy-5-[(2S,5S)-5-(3,4,5-trimethoxyphenyl)oxolan-2-yl]phenyl]sulfonylpropan-2-one has a molecular weight of 662.83 g/mol, XLogP of 6.13, 18 rotatable bonds, 1 hydrogen bond donors, and 11 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[3-[4-(1H-imidazol-2-ylsulfanyl)butoxy]-2-propoxy-5-[(2S,5S)-5-(3,4,5-trimethoxyphenyl)oxolan-2-yl]phenyl]sulfonylpropan-2-one is sourced from PubChem (CID 18643876), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).