(1S,11R)-2-(3-fluorophenyl)sulfonyl-9-methyl-2,9-diazabicyclo[9.3.0]tetradecan-10-one

C19H27FN2O3S — CID 110199430

IUPAC(1S,11R)-2-(3-fluorophenyl)sulfonyl-9-methyl-2,9-diazabicyclo[9.3.0]tetradecan-10-one
SMILESCN1CCCCCCN(S(=O)(=O)c2cccc(F)c2)[C@H]2CCC[C@H]2C1=O
InChIInChI=1S/C19H27FN2O3S/c1-21-12-4-2-3-5-13-22(18-11-7-10-17(18)19(21)23)26(24,25)16-9-6-8-15(20)14-16/h6,8-9,14,17-18H,2-5,7,10-13H2,1H3/t17-,18+/m1/s1
InChIKeyXTBXTVURZYUHKV-MSOLQXFVSA-N
MW382.50 g/mol
LogP3.02
Rot. Bonds2

About (1S,11R)-2-(3-fluorophenyl)sulfonyl-9-methyl-2,9-diazabicyclo[9.3.0]tetradecan-10-one

(1S,11R)-2-(3-fluorophenyl)sulfonyl-9-methyl-2,9-diazabicyclo[9.3.0]tetradecan-10-one (PubChem CID 110199430) has the molecular formula C19H27FN2O3S and a molecular weight of 382.50 g/mol. Its IUPAC name is (1S,11R)-2-(3-fluorophenyl)sulfonyl-9-methyl-2,9-diazabicyclo[9.3.0]tetradecan-10-one.

Molecular Properties

Compound Name(1S,11R)-2-(3-fluorophenyl)sulfonyl-9-methyl-2,9-diazabicyclo[9.3.0]tetradecan-10-one
PubChem CID110199430
Molecular FormulaC19H27FN2O3S
Molecular Weight382.50 g/mol
Exact Mass382.17
IUPAC Name(1S,11R)-2-(3-fluorophenyl)sulfonyl-9-methyl-2,9-diazabicyclo[9.3.0]tetradecan-10-one
SMILESCN1CCCCCCN(S(=O)(=O)c2cccc(F)c2)[C@H]2CCC[C@H]2C1=O
InChIInChI=1S/C19H27FN2O3S/c1-21-12-4-2-3-5-13-22(18-11-7-10-17(18)19(21)23)26(24,25)16-9-6-8-15(20)14-16/h6,8-9,14,17-18H,2-5,7,10-13H2,1H3/t17-,18+/m1/s1
InChIKeyXTBXTVURZYUHKV-MSOLQXFVSA-N
XLogP3.02
TPSA57.69 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500382.50
LogP ≤ 53.02
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of (1S,11R)-2-(3-fluorophenyl)sulfonyl-9-methyl-2,9-diazabicyclo[9.3.0]tetradecan-10-one?
The IUPAC name of (1S,11R)-2-(3-fluorophenyl)sulfonyl-9-methyl-2,9-diazabicyclo[9.3.0]tetradecan-10-one (CID 110199430) is (1S,11R)-2-(3-fluorophenyl)sulfonyl-9-methyl-2,9-diazabicyclo[9.3.0]tetradecan-10-one.
What is the SMILES notation for (1S,11R)-2-(3-fluorophenyl)sulfonyl-9-methyl-2,9-diazabicyclo[9.3.0]tetradecan-10-one?
The canonical SMILES for (1S,11R)-2-(3-fluorophenyl)sulfonyl-9-methyl-2,9-diazabicyclo[9.3.0]tetradecan-10-one is CN1CCCCCCN(S(=O)(=O)c2cccc(F)c2)[C@H]2CCC[C@H]2C1=O.
What is the InChIKey of (1S,11R)-2-(3-fluorophenyl)sulfonyl-9-methyl-2,9-diazabicyclo[9.3.0]tetradecan-10-one?
The InChIKey is XTBXTVURZYUHKV-MSOLQXFVSA-N. The full InChI is InChI=1S/C19H27FN2O3S/c1-21-12-4-2-3-5-13-22(18-11-7-10-17(18)19(21)23)26(24,25)16-9-6-8-15(20)14-16/h6,8-9,14,17-18H,2-5,7,10-13H2,1H3/t17-,18+/m1/s1.
What are the key properties of (1S,11R)-2-(3-fluorophenyl)sulfonyl-9-methyl-2,9-diazabicyclo[9.3.0]tetradecan-10-one?
(1S,11R)-2-(3-fluorophenyl)sulfonyl-9-methyl-2,9-diazabicyclo[9.3.0]tetradecan-10-one has a molecular weight of 382.50 g/mol, XLogP of 3.02, 2 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (1S,11R)-2-(3-fluorophenyl)sulfonyl-9-methyl-2,9-diazabicyclo[9.3.0]tetradecan-10-one is sourced from PubChem (CID 110199430), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).