(5S,9S)-N-[(3-chloro-5-ethoxy-4-methoxyphenyl)methyl]-2,2-dioxo-6-oxa-2λ6-thiaspiro[4.5]decan-9-amine

C18H26ClNO5S — CID 99781165

IUPAC(5S,9S)-N-[(3-chloro-5-ethoxy-4-methoxyphenyl)methyl]-2,2-dioxo-6-oxa-2λ6-thiaspiro[4.5]decan-9-amine
SMILESCCOc1cc(CN[C@H]2CCO[C@]3(CCS(=O)(=O)C3)C2)cc(Cl)c1OC
InChIInChI=1S/C18H26ClNO5S/c1-3-24-16-9-13(8-15(19)17(16)23-2)11-20-14-4-6-25-18(10-14)5-7-26(21,22)12-18/h8-9,14,20H,3-7,10-12H2,1-2H3/t14-,18+/m0/s1
InChIKeyOAWURKCEFIBCDH-KBXCAEBGSA-N
MW403.93 g/mol
LogP2.57
Rot. Bonds6

About (5S,9S)-N-[(3-chloro-5-ethoxy-4-methoxyphenyl)methyl]-2,2-dioxo-6-oxa-2λ6-thiaspiro[4.5]decan-9-amine

(5S,9S)-N-[(3-chloro-5-ethoxy-4-methoxyphenyl)methyl]-2,2-dioxo-6-oxa-2λ6-thiaspiro[4.5]decan-9-amine (PubChem CID 99781165) has the molecular formula C18H26ClNO5S and a molecular weight of 403.93 g/mol. Its IUPAC name is (5S,9S)-N-[(3-chloro-5-ethoxy-4-methoxyphenyl)methyl]-2,2-dioxo-6-oxa-2λ6-thiaspiro[4.5]decan-9-amine.

Molecular Properties

Compound Name(5S,9S)-N-[(3-chloro-5-ethoxy-4-methoxyphenyl)methyl]-2,2-dioxo-6-oxa-2λ6-thiaspiro[4.5]decan-9-amine
PubChem CID99781165
Molecular FormulaC18H26ClNO5S
Molecular Weight403.93 g/mol
Exact Mass403.12
IUPAC Name(5S,9S)-N-[(3-chloro-5-ethoxy-4-methoxyphenyl)methyl]-2,2-dioxo-6-oxa-2λ6-thiaspiro[4.5]decan-9-amine
SMILESCCOc1cc(CN[C@H]2CCO[C@]3(CCS(=O)(=O)C3)C2)cc(Cl)c1OC
InChIInChI=1S/C18H26ClNO5S/c1-3-24-16-9-13(8-15(19)17(16)23-2)11-20-14-4-6-25-18(10-14)5-7-26(21,22)12-18/h8-9,14,20H,3-7,10-12H2,1-2H3/t14-,18+/m0/s1
InChIKeyOAWURKCEFIBCDH-KBXCAEBGSA-N
XLogP2.57
TPSA73.86 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500403.93
LogP ≤ 52.57
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Analyze (5S,9S)-N-[(3-chloro-5-ethoxy-4-methoxyphenyl)methyl]-2,2-dioxo-6-oxa-2λ6-thiaspiro[4.5]decan-9-amine with MolForge

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Related Compounds

(5S,9R)-N-[(3,5-dimethoxyphenyl)methyl]-2,2-dioxo-6-oxa-2λ6-thiaspiro[4.5]decan-9-amine
CID 99776740
N-[[4-(3,5-difluorophenoxy)phenyl]methyl]-2,2-dioxo-6-oxa-2λ6-thiaspiro[4.5]decan-9-amine
CID 86771267
N-[(3-chloro-4,5-diethoxyphenyl)methyl]cyclopentanamine
CID 4717339
N-[(3-chloro-5-ethoxy-4-methoxyphenyl)methyl]adamantan-1-amine
CID 4717208
(5S,9S)-N-[(3-ethoxy-2-methoxyphenyl)methyl]-2,6-dioxaspiro[4.5]decan-9-amine
CID 97255380
N-[(3-chloro-4,5-diethoxyphenyl)methyl]cyclooctanamine;hydrochloride
CID 17295895
N-[(3-chloro-4,5-dimethoxyphenyl)methyl]cyclohexanamine
CID 834342
N-[(3-chloro-5-ethoxy-4-methoxyphenyl)methyl]-1-(oxolan-2-yl)methanamine
CID 4717413
N-[(3-chloro-5-ethoxy-4-propoxyphenyl)methyl]cyclopropanamine
CID 29226592
N-[(3-chloro-4,5-dimethoxyphenyl)methyl]cyclooctanamine;hydrochloride
CID 6457206
N-[(3-chloro-4-ethoxy-5-methoxyphenyl)methyl]cyclooctanamine;hydrochloride
CID 2962391
N-[(3-chloro-5-ethoxy-4-methoxyphenyl)methyl]-1,1-dicyclopropylmethanamine
CID 86849128

Frequently Asked Questions

What is the IUPAC name of (5S,9S)-N-[(3-chloro-5-ethoxy-4-methoxyphenyl)methyl]-2,2-dioxo-6-oxa-2λ6-thiaspiro[4.5]decan-9-amine?
The IUPAC name of (5S,9S)-N-[(3-chloro-5-ethoxy-4-methoxyphenyl)methyl]-2,2-dioxo-6-oxa-2λ6-thiaspiro[4.5]decan-9-amine (CID 99781165) is (5S,9S)-N-[(3-chloro-5-ethoxy-4-methoxyphenyl)methyl]-2,2-dioxo-6-oxa-2λ6-thiaspiro[4.5]decan-9-amine.
What is the SMILES notation for (5S,9S)-N-[(3-chloro-5-ethoxy-4-methoxyphenyl)methyl]-2,2-dioxo-6-oxa-2λ6-thiaspiro[4.5]decan-9-amine?
The canonical SMILES for (5S,9S)-N-[(3-chloro-5-ethoxy-4-methoxyphenyl)methyl]-2,2-dioxo-6-oxa-2λ6-thiaspiro[4.5]decan-9-amine is CCOc1cc(CN[C@H]2CCO[C@]3(CCS(=O)(=O)C3)C2)cc(Cl)c1OC.
What is the InChIKey of (5S,9S)-N-[(3-chloro-5-ethoxy-4-methoxyphenyl)methyl]-2,2-dioxo-6-oxa-2λ6-thiaspiro[4.5]decan-9-amine?
The InChIKey is OAWURKCEFIBCDH-KBXCAEBGSA-N. The full InChI is InChI=1S/C18H26ClNO5S/c1-3-24-16-9-13(8-15(19)17(16)23-2)11-20-14-4-6-25-18(10-14)5-7-26(21,22)12-18/h8-9,14,20H,3-7,10-12H2,1-2H3/t14-,18+/m0/s1.
What are the key properties of (5S,9S)-N-[(3-chloro-5-ethoxy-4-methoxyphenyl)methyl]-2,2-dioxo-6-oxa-2λ6-thiaspiro[4.5]decan-9-amine?
(5S,9S)-N-[(3-chloro-5-ethoxy-4-methoxyphenyl)methyl]-2,2-dioxo-6-oxa-2λ6-thiaspiro[4.5]decan-9-amine has a molecular weight of 403.93 g/mol, XLogP of 2.57, 6 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (5S,9S)-N-[(3-chloro-5-ethoxy-4-methoxyphenyl)methyl]-2,2-dioxo-6-oxa-2λ6-thiaspiro[4.5]decan-9-amine is sourced from PubChem (CID 99781165), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).