[(4aS,8aS)-7-(3-chlorophenyl)sulfonyl-1-methyl-3,4,5,6,8,8a-hexahydro-2H-1,7-naphthyridin-4a-yl]methanol

C16H23ClN2O3S — CID 135100894

IUPAC[(4aS,8aS)-7-(3-chlorophenyl)sulfonyl-1-methyl-3,4,5,6,8,8a-hexahydro-2H-1,7-naphthyridin-4a-yl]methanol
SMILESCN1CCC[C@]2(CO)CCN(S(=O)(=O)c3cccc(Cl)c3)C[C@@H]12
InChIInChI=1S/C16H23ClN2O3S/c1-18-8-3-6-16(12-20)7-9-19(11-15(16)18)23(21,22)14-5-2-4-13(17)10-14/h2,4-5,10,15,20H,3,6-9,11-12H2,1H3/t15-,16-/m1/s1
InChIKeyNYFAFGROHMORNZ-HZPDHXFCSA-N
MW358.89 g/mol
LogP1.81
Rot. Bonds3

About [(4aS,8aS)-7-(3-chlorophenyl)sulfonyl-1-methyl-3,4,5,6,8,8a-hexahydro-2H-1,7-naphthyridin-4a-yl]methanol

[(4aS,8aS)-7-(3-chlorophenyl)sulfonyl-1-methyl-3,4,5,6,8,8a-hexahydro-2H-1,7-naphthyridin-4a-yl]methanol (PubChem CID 135100894) has the molecular formula C16H23ClN2O3S and a molecular weight of 358.89 g/mol. Its IUPAC name is [(4aS,8aS)-7-(3-chlorophenyl)sulfonyl-1-methyl-3,4,5,6,8,8a-hexahydro-2H-1,7-naphthyridin-4a-yl]methanol.

Molecular Properties

Compound Name[(4aS,8aS)-7-(3-chlorophenyl)sulfonyl-1-methyl-3,4,5,6,8,8a-hexahydro-2H-1,7-naphthyridin-4a-yl]methanol
PubChem CID135100894
Molecular FormulaC16H23ClN2O3S
Molecular Weight358.89 g/mol
Exact Mass358.11
IUPAC Name[(4aS,8aS)-7-(3-chlorophenyl)sulfonyl-1-methyl-3,4,5,6,8,8a-hexahydro-2H-1,7-naphthyridin-4a-yl]methanol
SMILESCN1CCC[C@]2(CO)CCN(S(=O)(=O)c3cccc(Cl)c3)C[C@@H]12
InChIInChI=1S/C16H23ClN2O3S/c1-18-8-3-6-16(12-20)7-9-19(11-15(16)18)23(21,22)14-5-2-4-13(17)10-14/h2,4-5,10,15,20H,3,6-9,11-12H2,1H3/t15-,16-/m1/s1
InChIKeyNYFAFGROHMORNZ-HZPDHXFCSA-N
XLogP1.81
TPSA60.85 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500358.89
LogP ≤ 51.81
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

3-[[(4aS,8aS)-4a-(hydroxymethyl)-1-methyl-3,4,5,6,8,8a-hexahydro-2H-1,7-naphthyridin-7-yl]sulfonyl]benzonitrile
CID 135116859
(4aS,8aS)-7-(3-chlorophenyl)sulfonyl-1-methyl-3,4,5,6,8,8a-hexahydro-2H-1,7-naphthyridine-4a-carboxylic acid
CID 134712055
4-[[(4aS,8aS)-4a-(hydroxymethyl)-1-methyl-3,4,5,6,8,8a-hexahydro-2H-1,7-naphthyridin-7-yl]sulfonyl]benzonitrile
CID 135089015
[(4aS,8aS)-1-methyl-7-thiophen-2-ylsulfonyl-3,4,5,6,8,8a-hexahydro-2H-1,7-naphthyridin-4a-yl]methanol
CID 135103421
[(4aS,8aS)-7-(5-fluoro-2-methylphenyl)sulfonyl-1-methyl-3,4,5,6,8,8a-hexahydro-2H-1,7-naphthyridin-4a-yl]methanol
CID 135095158
(4aS,8aS)-7-(3-fluorophenyl)sulfonyl-1-methyl-3,4,5,6,8,8a-hexahydro-2H-1,7-naphthyridine-4a-carboxylic acid
CID 135110155
[2-(3-chlorophenyl)sulfonyl-5-methyl-2,5-diazaspiro[3.4]octan-7-yl]methanol
CID 131695551
1-(3-chlorophenyl)sulfonylpyrrolidine-3-carboxylic acid
CID 63030624
2-[4-(3-chlorophenyl)sulfonylmorpholin-2-yl]acetic acid
CID 66433238
1-(3-chlorophenyl)sulfonyl-N-methylpiperidin-3-amine
CID 62536748
[1-(3-chlorophenyl)sulfonylpyrrolidin-3-yl]methanamine;hydrochloride
CID 119971921
4-(3-chlorophenyl)sulfonyl-2,6-dimethyl-1-phenylpiperazine
CID 110413210

Frequently Asked Questions

What is the IUPAC name of [(4aS,8aS)-7-(3-chlorophenyl)sulfonyl-1-methyl-3,4,5,6,8,8a-hexahydro-2H-1,7-naphthyridin-4a-yl]methanol?
The IUPAC name of [(4aS,8aS)-7-(3-chlorophenyl)sulfonyl-1-methyl-3,4,5,6,8,8a-hexahydro-2H-1,7-naphthyridin-4a-yl]methanol (CID 135100894) is [(4aS,8aS)-7-(3-chlorophenyl)sulfonyl-1-methyl-3,4,5,6,8,8a-hexahydro-2H-1,7-naphthyridin-4a-yl]methanol.
What is the SMILES notation for [(4aS,8aS)-7-(3-chlorophenyl)sulfonyl-1-methyl-3,4,5,6,8,8a-hexahydro-2H-1,7-naphthyridin-4a-yl]methanol?
The canonical SMILES for [(4aS,8aS)-7-(3-chlorophenyl)sulfonyl-1-methyl-3,4,5,6,8,8a-hexahydro-2H-1,7-naphthyridin-4a-yl]methanol is CN1CCC[C@]2(CO)CCN(S(=O)(=O)c3cccc(Cl)c3)C[C@@H]12.
What is the InChIKey of [(4aS,8aS)-7-(3-chlorophenyl)sulfonyl-1-methyl-3,4,5,6,8,8a-hexahydro-2H-1,7-naphthyridin-4a-yl]methanol?
The InChIKey is NYFAFGROHMORNZ-HZPDHXFCSA-N. The full InChI is InChI=1S/C16H23ClN2O3S/c1-18-8-3-6-16(12-20)7-9-19(11-15(16)18)23(21,22)14-5-2-4-13(17)10-14/h2,4-5,10,15,20H,3,6-9,11-12H2,1H3/t15-,16-/m1/s1.
What are the key properties of [(4aS,8aS)-7-(3-chlorophenyl)sulfonyl-1-methyl-3,4,5,6,8,8a-hexahydro-2H-1,7-naphthyridin-4a-yl]methanol?
[(4aS,8aS)-7-(3-chlorophenyl)sulfonyl-1-methyl-3,4,5,6,8,8a-hexahydro-2H-1,7-naphthyridin-4a-yl]methanol has a molecular weight of 358.89 g/mol, XLogP of 1.81, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [(4aS,8aS)-7-(3-chlorophenyl)sulfonyl-1-methyl-3,4,5,6,8,8a-hexahydro-2H-1,7-naphthyridin-4a-yl]methanol is sourced from PubChem (CID 135100894), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).