(1R,2S,8S,9S)-8-benzyl-11-butylsulfonyl-7,11-diazatricyclo[7.3.1.02,7]tridecan-6-one

C22H32N2O3S — CID 163306670

IUPAC(1R,2S,8S,9S)-8-benzyl-11-butylsulfonyl-7,11-diazatricyclo[7.3.1.02,7]tridecan-6-one
SMILESCCCCS(=O)(=O)N1C[C@H]2C[C@@H](C1)[C@H](Cc1ccccc1)N1C(=O)CCC[C@@H]21
InChIInChI=1S/C22H32N2O3S/c1-2-3-12-28(26,27)23-15-18-14-19(16-23)21(13-17-8-5-4-6-9-17)24-20(18)10-7-11-22(24)25/h4-6,8-9,18-21H,2-3,7,10-16H2,1H3/t18-,19+,20+,21+/m1/s1
InChIKeyCPYAONAYIDLFJY-ANULTFPQSA-N
MW404.58 g/mol
LogP3.06
Rot. Bonds6

About (1R,2S,8S,9S)-8-benzyl-11-butylsulfonyl-7,11-diazatricyclo[7.3.1.02,7]tridecan-6-one

(1R,2S,8S,9S)-8-benzyl-11-butylsulfonyl-7,11-diazatricyclo[7.3.1.02,7]tridecan-6-one (PubChem CID 163306670) has the molecular formula C22H32N2O3S and a molecular weight of 404.58 g/mol. Its IUPAC name is (1R,2S,8S,9S)-8-benzyl-11-butylsulfonyl-7,11-diazatricyclo[7.3.1.02,7]tridecan-6-one.

Molecular Properties

Compound Name(1R,2S,8S,9S)-8-benzyl-11-butylsulfonyl-7,11-diazatricyclo[7.3.1.02,7]tridecan-6-one
PubChem CID163306670
Molecular FormulaC22H32N2O3S
Molecular Weight404.58 g/mol
Exact Mass404.21
IUPAC Name(1R,2S,8S,9S)-8-benzyl-11-butylsulfonyl-7,11-diazatricyclo[7.3.1.02,7]tridecan-6-one
SMILESCCCCS(=O)(=O)N1C[C@H]2C[C@@H](C1)[C@H](Cc1ccccc1)N1C(=O)CCC[C@@H]21
InChIInChI=1S/C22H32N2O3S/c1-2-3-12-28(26,27)23-15-18-14-19(16-23)21(13-17-8-5-4-6-9-17)24-20(18)10-7-11-22(24)25/h4-6,8-9,18-21H,2-3,7,10-16H2,1H3/t18-,19+,20+,21+/m1/s1
InChIKeyCPYAONAYIDLFJY-ANULTFPQSA-N
XLogP3.06
TPSA57.69 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500404.58
LogP ≤ 53.06
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of (1R,2S,8S,9S)-8-benzyl-11-butylsulfonyl-7,11-diazatricyclo[7.3.1.02,7]tridecan-6-one?
The IUPAC name of (1R,2S,8S,9S)-8-benzyl-11-butylsulfonyl-7,11-diazatricyclo[7.3.1.02,7]tridecan-6-one (CID 163306670) is (1R,2S,8S,9S)-8-benzyl-11-butylsulfonyl-7,11-diazatricyclo[7.3.1.02,7]tridecan-6-one.
What is the SMILES notation for (1R,2S,8S,9S)-8-benzyl-11-butylsulfonyl-7,11-diazatricyclo[7.3.1.02,7]tridecan-6-one?
The canonical SMILES for (1R,2S,8S,9S)-8-benzyl-11-butylsulfonyl-7,11-diazatricyclo[7.3.1.02,7]tridecan-6-one is CCCCS(=O)(=O)N1C[C@H]2C[C@@H](C1)[C@H](Cc1ccccc1)N1C(=O)CCC[C@@H]21.
What is the InChIKey of (1R,2S,8S,9S)-8-benzyl-11-butylsulfonyl-7,11-diazatricyclo[7.3.1.02,7]tridecan-6-one?
The InChIKey is CPYAONAYIDLFJY-ANULTFPQSA-N. The full InChI is InChI=1S/C22H32N2O3S/c1-2-3-12-28(26,27)23-15-18-14-19(16-23)21(13-17-8-5-4-6-9-17)24-20(18)10-7-11-22(24)25/h4-6,8-9,18-21H,2-3,7,10-16H2,1H3/t18-,19+,20+,21+/m1/s1.
What are the key properties of (1R,2S,8S,9S)-8-benzyl-11-butylsulfonyl-7,11-diazatricyclo[7.3.1.02,7]tridecan-6-one?
(1R,2S,8S,9S)-8-benzyl-11-butylsulfonyl-7,11-diazatricyclo[7.3.1.02,7]tridecan-6-one has a molecular weight of 404.58 g/mol, XLogP of 3.06, 6 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (1R,2S,8S,9S)-8-benzyl-11-butylsulfonyl-7,11-diazatricyclo[7.3.1.02,7]tridecan-6-one is sourced from PubChem (CID 163306670), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).