(4R,5S)-7-(3-chloro-4-fluorophenyl)sulfonyl-7-azaspiro[4.5]decan-4-ol

C15H19ClFNO3S — CID 135101982

IUPAC(4R,5S)-7-(3-chloro-4-fluorophenyl)sulfonyl-7-azaspiro[4.5]decan-4-ol
SMILESO=S(=O)(c1ccc(F)c(Cl)c1)N1CCC[C@@]2(CCC[C@H]2O)C1
InChIInChI=1S/C15H19ClFNO3S/c16-12-9-11(4-5-13(12)17)22(20,21)18-8-2-7-15(10-18)6-1-3-14(15)19/h4-5,9,14,19H,1-3,6-8,10H2/t14-,15+/m1/s1
InChIKeyCBNXPVBWKKIUNA-CABCVRRESA-N
MW347.84 g/mol
LogP2.79
Rot. Bonds2

About (4R,5S)-7-(3-chloro-4-fluorophenyl)sulfonyl-7-azaspiro[4.5]decan-4-ol

(4R,5S)-7-(3-chloro-4-fluorophenyl)sulfonyl-7-azaspiro[4.5]decan-4-ol (PubChem CID 135101982) has the molecular formula C15H19ClFNO3S and a molecular weight of 347.84 g/mol. Its IUPAC name is (4R,5S)-7-(3-chloro-4-fluorophenyl)sulfonyl-7-azaspiro[4.5]decan-4-ol.

Molecular Properties

Compound Name(4R,5S)-7-(3-chloro-4-fluorophenyl)sulfonyl-7-azaspiro[4.5]decan-4-ol
PubChem CID135101982
Molecular FormulaC15H19ClFNO3S
Molecular Weight347.84 g/mol
Exact Mass347.08
IUPAC Name(4R,5S)-7-(3-chloro-4-fluorophenyl)sulfonyl-7-azaspiro[4.5]decan-4-ol
SMILESO=S(=O)(c1ccc(F)c(Cl)c1)N1CCC[C@@]2(CCC[C@H]2O)C1
InChIInChI=1S/C15H19ClFNO3S/c16-12-9-11(4-5-13(12)17)22(20,21)18-8-2-7-15(10-18)6-1-3-14(15)19/h4-5,9,14,19H,1-3,6-8,10H2/t14-,15+/m1/s1
InChIKeyCBNXPVBWKKIUNA-CABCVRRESA-N
XLogP2.79
TPSA57.61 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500347.84
LogP ≤ 52.79
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

1-(3-chloro-4-fluorophenyl)sulfonylpyrrolidine
CID 697773
(3S,4R)-1-(3-chloro-4-fluorophenyl)sulfonylpyrrolidine-3,4-diol
CID 79411226
1-[4-[[(4R,5R)-4-hydroxy-7-azaspiro[4.5]decan-7-yl]sulfonyl]phenyl]piperidin-2-one
CID 135104370
1-(3-chloro-4-fluorophenyl)sulfonyl-4-methylpiperidine
CID 697831
1-(3-chloro-4-fluorophenyl)sulfonyl-4-methylsulfonyl-1,4-diazepane
CID 31814418
(4R,5R)-7-(3-fluoro-4-methoxyphenyl)sulfonyl-4-methoxy-7-azaspiro[4.5]decane
CID 135104842
(3R)-1'-(3-chloro-4-fluorophenyl)sulfonylspiro[2-benzofuran-3,3'-piperidine]-1-one
CID 99883028
1-(3-chloro-4-fluorophenyl)sulfonyl-1,4-diazepane
CID 43361733
9-(3-chloro-4-fluorophenyl)sulfonyl-1,5-dioxa-9-azaspiro[5.5]undecane
CID 23909983
[1-(3-chloro-4-fluorophenyl)sulfonylpyrrolidin-3-yl]methanol
CID 62372226
2-[4-(3-chloro-4-fluorophenyl)sulfonyl-1,4-diazepan-1-yl]ethanol
CID 63310097
1-(3-chloro-4-fluorophenyl)sulfonyl-4-(3-methylbut-2-enyl)piperazin-4-ium
CID 8680890

Frequently Asked Questions

What is the IUPAC name of (4R,5S)-7-(3-chloro-4-fluorophenyl)sulfonyl-7-azaspiro[4.5]decan-4-ol?
The IUPAC name of (4R,5S)-7-(3-chloro-4-fluorophenyl)sulfonyl-7-azaspiro[4.5]decan-4-ol (CID 135101982) is (4R,5S)-7-(3-chloro-4-fluorophenyl)sulfonyl-7-azaspiro[4.5]decan-4-ol.
What is the SMILES notation for (4R,5S)-7-(3-chloro-4-fluorophenyl)sulfonyl-7-azaspiro[4.5]decan-4-ol?
The canonical SMILES for (4R,5S)-7-(3-chloro-4-fluorophenyl)sulfonyl-7-azaspiro[4.5]decan-4-ol is O=S(=O)(c1ccc(F)c(Cl)c1)N1CCC[C@@]2(CCC[C@H]2O)C1.
What is the InChIKey of (4R,5S)-7-(3-chloro-4-fluorophenyl)sulfonyl-7-azaspiro[4.5]decan-4-ol?
The InChIKey is CBNXPVBWKKIUNA-CABCVRRESA-N. The full InChI is InChI=1S/C15H19ClFNO3S/c16-12-9-11(4-5-13(12)17)22(20,21)18-8-2-7-15(10-18)6-1-3-14(15)19/h4-5,9,14,19H,1-3,6-8,10H2/t14-,15+/m1/s1.
What are the key properties of (4R,5S)-7-(3-chloro-4-fluorophenyl)sulfonyl-7-azaspiro[4.5]decan-4-ol?
(4R,5S)-7-(3-chloro-4-fluorophenyl)sulfonyl-7-azaspiro[4.5]decan-4-ol has a molecular weight of 347.84 g/mol, XLogP of 2.79, 2 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (4R,5S)-7-(3-chloro-4-fluorophenyl)sulfonyl-7-azaspiro[4.5]decan-4-ol is sourced from PubChem (CID 135101982), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).