[(8S,9R,10S)-9-[4-(cyclopenten-1-yl)phenyl]-6-thiophen-2-ylsulfonyl-1,6-diazabicyclo[6.2.0]decan-10-yl]methanol

C24H30N2O3S2 — CID 54666942

IUPAC[(8S,9R,10S)-9-[4-(cyclopenten-1-yl)phenyl]-6-thiophen-2-ylsulfonyl-1,6-diazabicyclo[6.2.0]decan-10-yl]methanol
SMILESO=S(=O)(c1cccs1)N1CCCCN2[C@H](CO)[C@H](c3ccc(C4=CCCC4)cc3)[C@H]2C1
InChIInChI=1S/C24H30N2O3S2/c27-17-22-24(20-11-9-19(10-12-20)18-6-1-2-7-18)21-16-25(13-3-4-14-26(21)22)31(28,29)23-8-5-15-30-23/h5-6,8-12,15,21-22,24,27H,1-4,7,13-14,16-17H2/t21-,22-,24-/m1/s1
InChIKeyUGVXNRQJBFDHFZ-CQOQZXRMSA-N
MW458.65 g/mol
LogP3.93
Rot. Bonds5

About [(8S,9R,10S)-9-[4-(cyclopenten-1-yl)phenyl]-6-thiophen-2-ylsulfonyl-1,6-diazabicyclo[6.2.0]decan-10-yl]methanol

[(8S,9R,10S)-9-[4-(cyclopenten-1-yl)phenyl]-6-thiophen-2-ylsulfonyl-1,6-diazabicyclo[6.2.0]decan-10-yl]methanol (PubChem CID 54666942) has the molecular formula C24H30N2O3S2 and a molecular weight of 458.65 g/mol. Its IUPAC name is [(8S,9R,10S)-9-[4-(cyclopenten-1-yl)phenyl]-6-thiophen-2-ylsulfonyl-1,6-diazabicyclo[6.2.0]decan-10-yl]methanol.

Molecular Properties

Compound Name[(8S,9R,10S)-9-[4-(cyclopenten-1-yl)phenyl]-6-thiophen-2-ylsulfonyl-1,6-diazabicyclo[6.2.0]decan-10-yl]methanol
PubChem CID54666942
Molecular FormulaC24H30N2O3S2
Molecular Weight458.65 g/mol
Exact Mass458.17
IUPAC Name[(8S,9R,10S)-9-[4-(cyclopenten-1-yl)phenyl]-6-thiophen-2-ylsulfonyl-1,6-diazabicyclo[6.2.0]decan-10-yl]methanol
SMILESO=S(=O)(c1cccs1)N1CCCCN2[C@H](CO)[C@H](c3ccc(C4=CCCC4)cc3)[C@H]2C1
InChIInChI=1S/C24H30N2O3S2/c27-17-22-24(20-11-9-19(10-12-20)18-6-1-2-7-18)21-16-25(13-3-4-14-26(21)22)31(28,29)23-8-5-15-30-23/h5-6,8-12,15,21-22,24,27H,1-4,7,13-14,16-17H2/t21-,22-,24-/m1/s1
InChIKeyUGVXNRQJBFDHFZ-CQOQZXRMSA-N
XLogP3.93
TPSA60.85 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500458.65
LogP ≤ 53.93
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

[(8S,9S,10R)-9-[4-(cyclopenten-1-yl)phenyl]-6-methylsulfonyl-1,6-diazabicyclo[6.2.0]decan-10-yl]methanol
CID 54668267
[(8S,9S,10R)-9-[4-(4-methylphenyl)phenyl]-6-(3-methylphenyl)sulfonyl-1,6-diazabicyclo[6.2.0]decan-10-yl]methanol
CID 54669361
[(8S,9S,10S)-9-[4-(4-methylphenyl)phenyl]-6-(3-methylphenyl)sulfonyl-1,6-diazabicyclo[6.2.0]decan-10-yl]methanol
CID 54669357
[(8S,9R,10S)-9-[4-(4-methylphenyl)phenyl]-6-(3-methylphenyl)sulfonyl-1,6-diazabicyclo[6.2.0]decan-10-yl]methanol
CID 54669359
[(8S,9R,10R)-9-[4-(4-methylphenyl)phenyl]-6-(3-methylphenyl)sulfonyl-1,6-diazabicyclo[6.2.0]decan-10-yl]methanol
CID 54669360
[(8S,9S,10R)-6-(3-methylphenyl)sulfonyl-9-(4-pyridin-4-ylphenyl)-1,6-diazabicyclo[6.2.0]decan-10-yl]methanol
CID 54666920
[(8R,9R,10S)-6-ethylsulfonyl-9-(4-phenylphenyl)-1,6-diazabicyclo[6.2.0]decan-10-yl]methanol
CID 54667707
[(8S,9S,10R)-9-[4-(2-fluorophenyl)phenyl]-6-(4-fluorophenyl)sulfonyl-1,6-diazabicyclo[6.2.0]decan-10-yl]methanol
CID 54669319
[(8R,9S)-9-[4-(2-methylphenyl)phenyl]-6-(2-methylphenyl)sulfonyl-1,6-diazabicyclo[6.2.0]decan-10-yl]methanol
CID 167269822
[(8R,9S,10S)-9-[4-(2-methylphenyl)phenyl]-6-(2-methylphenyl)sulfonyl-1,6-diazabicyclo[6.2.0]decan-10-yl]methanol
CID 122651326
[(8R,9S,10S)-6-benzylsulfonyl-9-(4-phenylphenyl)-1,6-diazabicyclo[6.2.0]decan-10-yl]methanol
CID 54669245
[(8R,9S,10S)-6-(4-fluorophenyl)sulfonyl-9-[4-(2-methylphenyl)phenyl]-1,6-diazabicyclo[6.2.0]decan-10-yl]methanol
CID 54667471

Frequently Asked Questions

What is the IUPAC name of [(8S,9R,10S)-9-[4-(cyclopenten-1-yl)phenyl]-6-thiophen-2-ylsulfonyl-1,6-diazabicyclo[6.2.0]decan-10-yl]methanol?
The IUPAC name of [(8S,9R,10S)-9-[4-(cyclopenten-1-yl)phenyl]-6-thiophen-2-ylsulfonyl-1,6-diazabicyclo[6.2.0]decan-10-yl]methanol (CID 54666942) is [(8S,9R,10S)-9-[4-(cyclopenten-1-yl)phenyl]-6-thiophen-2-ylsulfonyl-1,6-diazabicyclo[6.2.0]decan-10-yl]methanol.
What is the SMILES notation for [(8S,9R,10S)-9-[4-(cyclopenten-1-yl)phenyl]-6-thiophen-2-ylsulfonyl-1,6-diazabicyclo[6.2.0]decan-10-yl]methanol?
The canonical SMILES for [(8S,9R,10S)-9-[4-(cyclopenten-1-yl)phenyl]-6-thiophen-2-ylsulfonyl-1,6-diazabicyclo[6.2.0]decan-10-yl]methanol is O=S(=O)(c1cccs1)N1CCCCN2[C@H](CO)[C@H](c3ccc(C4=CCCC4)cc3)[C@H]2C1.
What is the InChIKey of [(8S,9R,10S)-9-[4-(cyclopenten-1-yl)phenyl]-6-thiophen-2-ylsulfonyl-1,6-diazabicyclo[6.2.0]decan-10-yl]methanol?
The InChIKey is UGVXNRQJBFDHFZ-CQOQZXRMSA-N. The full InChI is InChI=1S/C24H30N2O3S2/c27-17-22-24(20-11-9-19(10-12-20)18-6-1-2-7-18)21-16-25(13-3-4-14-26(21)22)31(28,29)23-8-5-15-30-23/h5-6,8-12,15,21-22,24,27H,1-4,7,13-14,16-17H2/t21-,22-,24-/m1/s1.
What are the key properties of [(8S,9R,10S)-9-[4-(cyclopenten-1-yl)phenyl]-6-thiophen-2-ylsulfonyl-1,6-diazabicyclo[6.2.0]decan-10-yl]methanol?
[(8S,9R,10S)-9-[4-(cyclopenten-1-yl)phenyl]-6-thiophen-2-ylsulfonyl-1,6-diazabicyclo[6.2.0]decan-10-yl]methanol has a molecular weight of 458.65 g/mol, XLogP of 3.93, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [(8S,9R,10S)-9-[4-(cyclopenten-1-yl)phenyl]-6-thiophen-2-ylsulfonyl-1,6-diazabicyclo[6.2.0]decan-10-yl]methanol is sourced from PubChem (CID 54666942), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).