(5S)-2-(3-fluoro-4-methoxyphenyl)sulfonyl-7-methyl-2,7-diazaspiro[4.5]decan-6-one

C16H21FN2O4S — CID 97143902

IUPAC(5S)-2-(3-fluoro-4-methoxyphenyl)sulfonyl-7-methyl-2,7-diazaspiro[4.5]decan-6-one
SMILESCOc1ccc(S(=O)(=O)N2CC[C@@]3(CCCN(C)C3=O)C2)cc1F
InChIInChI=1S/C16H21FN2O4S/c1-18-8-3-6-16(15(18)20)7-9-19(11-16)24(21,22)12-4-5-14(23-2)13(17)10-12/h4-5,10H,3,6-9,11H2,1-2H3/t16-/m0/s1
InChIKeyIMRYJMZGFPASSW-INIZCTEOSA-N
MW356.42 g/mol
LogP1.47
Rot. Bonds3

About (5S)-2-(3-fluoro-4-methoxyphenyl)sulfonyl-7-methyl-2,7-diazaspiro[4.5]decan-6-one

(5S)-2-(3-fluoro-4-methoxyphenyl)sulfonyl-7-methyl-2,7-diazaspiro[4.5]decan-6-one (PubChem CID 97143902) has the molecular formula C16H21FN2O4S and a molecular weight of 356.42 g/mol. Its IUPAC name is (5S)-2-(3-fluoro-4-methoxyphenyl)sulfonyl-7-methyl-2,7-diazaspiro[4.5]decan-6-one.

Molecular Properties

Compound Name(5S)-2-(3-fluoro-4-methoxyphenyl)sulfonyl-7-methyl-2,7-diazaspiro[4.5]decan-6-one
PubChem CID97143902
Molecular FormulaC16H21FN2O4S
Molecular Weight356.42 g/mol
Exact Mass356.12
IUPAC Name(5S)-2-(3-fluoro-4-methoxyphenyl)sulfonyl-7-methyl-2,7-diazaspiro[4.5]decan-6-one
SMILESCOc1ccc(S(=O)(=O)N2CC[C@@]3(CCCN(C)C3=O)C2)cc1F
InChIInChI=1S/C16H21FN2O4S/c1-18-8-3-6-16(15(18)20)7-9-19(11-16)24(21,22)12-4-5-14(23-2)13(17)10-12/h4-5,10H,3,6-9,11H2,1-2H3/t16-/m0/s1
InChIKeyIMRYJMZGFPASSW-INIZCTEOSA-N
XLogP1.47
TPSA66.92 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500356.42
LogP ≤ 51.47
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Related Compounds

8-(3-fluoro-4-methoxyphenyl)sulfonyl-2,8-diazaspiro[5.5]undec-3-en-1-one
CID 110223837
(4R,5R)-7-(3-fluoro-4-methoxyphenyl)sulfonyl-4-methoxy-7-azaspiro[4.5]decane
CID 135104842
1-(3-fluoro-4-methoxyphenyl)sulfonyl-4-methylsulfonylpiperazine
CID 110818979
3-[4-(3-fluoro-4-methoxyphenyl)sulfonylpiperazin-1-yl]-6-pyrrolidin-1-ylpyridazine
CID 122334502
1-ethyl-4-(3-fluoro-4-methoxyphenyl)sulfonylpiperazine
CID 39730317
(3R)-1-(3-fluoro-4-methoxyphenyl)sulfonylpiperidin-3-amine
CID 93217043
6-[8-(3-fluoro-4-methoxyphenyl)sulfonyl-8-azaspiro[4.5]decan-3-yl]-2-oxa-6-azaspiro[3.3]heptane
CID 169144180
2-[(3,5-dimethyl-1H-pyrazol-4-yl)sulfonyl]-7-methyl-2,7-diazaspiro[4.5]decan-6-one
CID 56740057
7-(benzenesulfonyl)-1-[(3-fluoro-4-methoxyphenyl)methyl]-1,7-diazaspiro[4.4]nonane
CID 134074739
(3S)-1-(3-fluoro-4-methoxyphenyl)sulfonylpyrrolidin-3-amine;hydrochloride
CID 119993531
1-(3-chloro-4-methoxyphenyl)sulfonyl-3-methylpiperidin-3-ol
CID 115872336
8-(3,4-dimethoxyphenyl)sulfonyl-3-methyl-1,3,8-triazaspiro[4.5]decane-2,4-dione
CID 16826034

Frequently Asked Questions

What is the IUPAC name of (5S)-2-(3-fluoro-4-methoxyphenyl)sulfonyl-7-methyl-2,7-diazaspiro[4.5]decan-6-one?
The IUPAC name of (5S)-2-(3-fluoro-4-methoxyphenyl)sulfonyl-7-methyl-2,7-diazaspiro[4.5]decan-6-one (CID 97143902) is (5S)-2-(3-fluoro-4-methoxyphenyl)sulfonyl-7-methyl-2,7-diazaspiro[4.5]decan-6-one.
What is the SMILES notation for (5S)-2-(3-fluoro-4-methoxyphenyl)sulfonyl-7-methyl-2,7-diazaspiro[4.5]decan-6-one?
The canonical SMILES for (5S)-2-(3-fluoro-4-methoxyphenyl)sulfonyl-7-methyl-2,7-diazaspiro[4.5]decan-6-one is COc1ccc(S(=O)(=O)N2CC[C@@]3(CCCN(C)C3=O)C2)cc1F.
What is the InChIKey of (5S)-2-(3-fluoro-4-methoxyphenyl)sulfonyl-7-methyl-2,7-diazaspiro[4.5]decan-6-one?
The InChIKey is IMRYJMZGFPASSW-INIZCTEOSA-N. The full InChI is InChI=1S/C16H21FN2O4S/c1-18-8-3-6-16(15(18)20)7-9-19(11-16)24(21,22)12-4-5-14(23-2)13(17)10-12/h4-5,10H,3,6-9,11H2,1-2H3/t16-/m0/s1.
What are the key properties of (5S)-2-(3-fluoro-4-methoxyphenyl)sulfonyl-7-methyl-2,7-diazaspiro[4.5]decan-6-one?
(5S)-2-(3-fluoro-4-methoxyphenyl)sulfonyl-7-methyl-2,7-diazaspiro[4.5]decan-6-one has a molecular weight of 356.42 g/mol, XLogP of 1.47, 3 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (5S)-2-(3-fluoro-4-methoxyphenyl)sulfonyl-7-methyl-2,7-diazaspiro[4.5]decan-6-one is sourced from PubChem (CID 97143902), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).