(6S)-4-(1-ethylpyrazol-4-yl)sulfonyl-1,11-dioxa-4,8-diazaspiro[5.6]dodecane

C13H22N4O4S — CID 95720503

IUPAC(6S)-4-(1-ethylpyrazol-4-yl)sulfonyl-1,11-dioxa-4,8-diazaspiro[5.6]dodecane
SMILESCCn1cc(S(=O)(=O)N2CCO[C@@]3(CNCCOC3)C2)cn1
InChIInChI=1S/C13H22N4O4S/c1-2-16-8-12(7-15-16)22(18,19)17-4-6-21-13(10-17)9-14-3-5-20-11-13/h7-8,14H,2-6,9-11H2,1H3/t13-/m0/s1
InChIKeySJMICTSYAWSFQK-ZDUSSCGKSA-N
MW330.41 g/mol
LogP-0.72
Rot. Bonds3

About (6S)-4-(1-ethylpyrazol-4-yl)sulfonyl-1,11-dioxa-4,8-diazaspiro[5.6]dodecane

(6S)-4-(1-ethylpyrazol-4-yl)sulfonyl-1,11-dioxa-4,8-diazaspiro[5.6]dodecane (PubChem CID 95720503) has the molecular formula C13H22N4O4S and a molecular weight of 330.41 g/mol. Its IUPAC name is (6S)-4-(1-ethylpyrazol-4-yl)sulfonyl-1,11-dioxa-4,8-diazaspiro[5.6]dodecane.

Molecular Properties

Compound Name(6S)-4-(1-ethylpyrazol-4-yl)sulfonyl-1,11-dioxa-4,8-diazaspiro[5.6]dodecane
PubChem CID95720503
Molecular FormulaC13H22N4O4S
Molecular Weight330.41 g/mol
Exact Mass330.14
IUPAC Name(6S)-4-(1-ethylpyrazol-4-yl)sulfonyl-1,11-dioxa-4,8-diazaspiro[5.6]dodecane
SMILESCCn1cc(S(=O)(=O)N2CCO[C@@]3(CNCCOC3)C2)cn1
InChIInChI=1S/C13H22N4O4S/c1-2-16-8-12(7-15-16)22(18,19)17-4-6-21-13(10-17)9-14-3-5-20-11-13/h7-8,14H,2-6,9-11H2,1H3/t13-/m0/s1
InChIKeySJMICTSYAWSFQK-ZDUSSCGKSA-N
XLogP-0.72
TPSA85.69 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds3
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500330.41
LogP ≤ 5-0.72
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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Related Compounds

4-[[(6R)-1,11-dioxa-4,8-diazaspiro[5.6]dodecan-4-yl]sulfonyl]benzonitrile
CID 95726512
4-(4-ethylpiperazin-1-yl)sulfonyl-1,11-dioxa-4,8-diazaspiro[5.6]dodecane
CID 56896816
1-[4-(1-propylpyrazol-4-yl)sulfonyl-1-oxa-4,9-diazaspiro[5.5]undecan-9-yl]propan-1-one
CID 131947966
4-(1-ethylpyrazol-4-yl)sulfonyl-2,2-dimethyl-1,4-thiazinane 1-oxide
CID 71855169
2-(1-propylpyrazol-4-yl)sulfonyl-2,8-diazaspiro[4.5]decane;hydrochloride
CID 154906899
4-[(1R,5R)-3-(1-ethylpyrazol-4-yl)sulfonyl-3-azabicyclo[3.3.1]nonan-9-yl]morpholine
CID 98137739
5-[1-(1-ethylpyrazol-4-yl)sulfonylpiperidin-4-yl]-5-methylimidazolidine-2,4-dione
CID 56706575
(8S)-1'-(1-ethylpyrazol-4-yl)sulfonyl-2-propan-2-ylspiro[5,6-dihydropyrano[3,4-d]pyrimidine-8,3'-piperidine]
CID 92590187
1-[1-(1-ethylpyrazol-4-yl)sulfonyl-4-phenylpiperidin-4-yl]ethanone
CID 56903815
1-(1-ethylpyrazol-4-yl)sulfonyl-4-(1H-1,2,4-triazol-5-ylmethyl)piperazine
CID 131907176
1-(1-ethylpyrazol-4-yl)sulfonyl-4-[(5-methylfuran-2-yl)methyl]piperazine
CID 17060352
5-(1-ethylpyrazol-4-yl)sulfonyl-1-methyl-1,5-diazacycloundecan-2-one
CID 110201452

Frequently Asked Questions

What is the IUPAC name of (6S)-4-(1-ethylpyrazol-4-yl)sulfonyl-1,11-dioxa-4,8-diazaspiro[5.6]dodecane?
The IUPAC name of (6S)-4-(1-ethylpyrazol-4-yl)sulfonyl-1,11-dioxa-4,8-diazaspiro[5.6]dodecane (CID 95720503) is (6S)-4-(1-ethylpyrazol-4-yl)sulfonyl-1,11-dioxa-4,8-diazaspiro[5.6]dodecane.
What is the SMILES notation for (6S)-4-(1-ethylpyrazol-4-yl)sulfonyl-1,11-dioxa-4,8-diazaspiro[5.6]dodecane?
The canonical SMILES for (6S)-4-(1-ethylpyrazol-4-yl)sulfonyl-1,11-dioxa-4,8-diazaspiro[5.6]dodecane is CCn1cc(S(=O)(=O)N2CCO[C@@]3(CNCCOC3)C2)cn1.
What is the InChIKey of (6S)-4-(1-ethylpyrazol-4-yl)sulfonyl-1,11-dioxa-4,8-diazaspiro[5.6]dodecane?
The InChIKey is SJMICTSYAWSFQK-ZDUSSCGKSA-N. The full InChI is InChI=1S/C13H22N4O4S/c1-2-16-8-12(7-15-16)22(18,19)17-4-6-21-13(10-17)9-14-3-5-20-11-13/h7-8,14H,2-6,9-11H2,1H3/t13-/m0/s1.
What are the key properties of (6S)-4-(1-ethylpyrazol-4-yl)sulfonyl-1,11-dioxa-4,8-diazaspiro[5.6]dodecane?
(6S)-4-(1-ethylpyrazol-4-yl)sulfonyl-1,11-dioxa-4,8-diazaspiro[5.6]dodecane has a molecular weight of 330.41 g/mol, XLogP of -0.72, 3 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for (6S)-4-(1-ethylpyrazol-4-yl)sulfonyl-1,11-dioxa-4,8-diazaspiro[5.6]dodecane is sourced from PubChem (CID 95720503), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).