(4S)-9-(benzenesulfonyl)-4-[2-(cyclopropylmethoxy)ethyl]-1-oxa-9-azaspiro[5.5]undecane

C21H31NO4S — CID 164638957

IUPAC(4S)-9-(benzenesulfonyl)-4-[2-(cyclopropylmethoxy)ethyl]-1-oxa-9-azaspiro[5.5]undecane
SMILESO=S(=O)(c1ccccc1)N1CCC2(CC1)C[C@@H](CCOCC1CC1)CCO2
InChIInChI=1S/C21H31NO4S/c23-27(24,20-4-2-1-3-5-20)22-12-10-21(11-13-22)16-18(9-15-26-21)8-14-25-17-19-6-7-19/h1-5,18-19H,6-17H2/t18-/m0/s1
InChIKeyGEONELYEXLGPLJ-SFHVURJKSA-N
MW393.55 g/mol
LogP3.45
Rot. Bonds7

About (4S)-9-(benzenesulfonyl)-4-[2-(cyclopropylmethoxy)ethyl]-1-oxa-9-azaspiro[5.5]undecane

(4S)-9-(benzenesulfonyl)-4-[2-(cyclopropylmethoxy)ethyl]-1-oxa-9-azaspiro[5.5]undecane (PubChem CID 164638957) has the molecular formula C21H31NO4S and a molecular weight of 393.55 g/mol. Its IUPAC name is (4S)-9-(benzenesulfonyl)-4-[2-(cyclopropylmethoxy)ethyl]-1-oxa-9-azaspiro[5.5]undecane.

Molecular Properties

Compound Name(4S)-9-(benzenesulfonyl)-4-[2-(cyclopropylmethoxy)ethyl]-1-oxa-9-azaspiro[5.5]undecane
PubChem CID164638957
Molecular FormulaC21H31NO4S
Molecular Weight393.55 g/mol
Exact Mass393.20
IUPAC Name(4S)-9-(benzenesulfonyl)-4-[2-(cyclopropylmethoxy)ethyl]-1-oxa-9-azaspiro[5.5]undecane
SMILESO=S(=O)(c1ccccc1)N1CCC2(CC1)C[C@@H](CCOCC1CC1)CCO2
InChIInChI=1S/C21H31NO4S/c23-27(24,20-4-2-1-3-5-20)22-12-10-21(11-13-22)16-18(9-15-26-21)8-14-25-17-19-6-7-19/h1-5,18-19H,6-17H2/t18-/m0/s1
InChIKeyGEONELYEXLGPLJ-SFHVURJKSA-N
XLogP3.45
TPSA55.84 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500393.55
LogP ≤ 53.45
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

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Related Compounds

(4S)-4-[2-(cyclopropylmethoxy)ethyl]-1-oxa-9-azaspiro[5.5]undecane
CID 99728151
(4R)-9-(benzenesulfonyl)-4-[4-(2-methylpropyl)piperazin-1-yl]-1-oxa-9-azaspiro[5.5]undecane
CID 125462282
1-(benzenesulfonyl)-4-(methoxymethyl)piperidine
CID 63999066
1-(benzenesulfonyl)-4,4-dimethylpiperidine
CID 58376409
9-(benzenesulfonyl)-5-(methoxymethyl)-3-oxa-9-azaspiro[5.5]undecane
CID 118740784
1-[[1-(benzenesulfonyl)piperidin-4-yl]methyl]-3-[3-(cyclopropylmethoxy)propyl]-2-methylguanidine
CID 111391989
1-[(8S)-8-[2-(oxan-4-ylmethoxy)ethyl]-5-oxa-2-azaspiro[3.5]nonan-2-yl]ethanone
CID 124801146
(8S)-2-(benzenesulfonyl)-8-(methoxymethyl)-5-oxa-2-azaspiro[3.4]octane
CID 124796737
1'-(benzenesulfonyl)-N-(cyclopropylmethyl)-1-methylspiro[4,7-dihydropyrano[4,3-c]pyrazole-6,4'-piperidine]-3-carboxamide
CID 146069606
(8R)-2-ethylsulfonyl-8-(2-pyridin-2-yloxyethyl)-5-oxa-2-azaspiro[3.5]nonane
CID 124896021
(4R)-8-(2-chlorophenyl)sulfonyl-4-(2-ethoxyethyl)-1-oxa-8-azaspiro[4.5]decane
CID 124870257
N-[[1-(benzenesulfonyl)piperidin-4-yl]methyl]-6-oxaspiro[2.5]octane-2-carboxamide
CID 139008193

Frequently Asked Questions

What is the IUPAC name of (4S)-9-(benzenesulfonyl)-4-[2-(cyclopropylmethoxy)ethyl]-1-oxa-9-azaspiro[5.5]undecane?
The IUPAC name of (4S)-9-(benzenesulfonyl)-4-[2-(cyclopropylmethoxy)ethyl]-1-oxa-9-azaspiro[5.5]undecane (CID 164638957) is (4S)-9-(benzenesulfonyl)-4-[2-(cyclopropylmethoxy)ethyl]-1-oxa-9-azaspiro[5.5]undecane.
What is the SMILES notation for (4S)-9-(benzenesulfonyl)-4-[2-(cyclopropylmethoxy)ethyl]-1-oxa-9-azaspiro[5.5]undecane?
The canonical SMILES for (4S)-9-(benzenesulfonyl)-4-[2-(cyclopropylmethoxy)ethyl]-1-oxa-9-azaspiro[5.5]undecane is O=S(=O)(c1ccccc1)N1CCC2(CC1)C[C@@H](CCOCC1CC1)CCO2.
What is the InChIKey of (4S)-9-(benzenesulfonyl)-4-[2-(cyclopropylmethoxy)ethyl]-1-oxa-9-azaspiro[5.5]undecane?
The InChIKey is GEONELYEXLGPLJ-SFHVURJKSA-N. The full InChI is InChI=1S/C21H31NO4S/c23-27(24,20-4-2-1-3-5-20)22-12-10-21(11-13-22)16-18(9-15-26-21)8-14-25-17-19-6-7-19/h1-5,18-19H,6-17H2/t18-/m0/s1.
What are the key properties of (4S)-9-(benzenesulfonyl)-4-[2-(cyclopropylmethoxy)ethyl]-1-oxa-9-azaspiro[5.5]undecane?
(4S)-9-(benzenesulfonyl)-4-[2-(cyclopropylmethoxy)ethyl]-1-oxa-9-azaspiro[5.5]undecane has a molecular weight of 393.55 g/mol, XLogP of 3.45, 7 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (4S)-9-(benzenesulfonyl)-4-[2-(cyclopropylmethoxy)ethyl]-1-oxa-9-azaspiro[5.5]undecane is sourced from PubChem (CID 164638957), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).