[(6S)-8-methylsulfonyl-1,11-dioxa-4,8-diazaspiro[5.6]dodecan-4-yl]-(1H-pyrrol-2-yl)methanone

C14H21N3O5S — CID 97398456

IUPAC[(6S)-8-methylsulfonyl-1,11-dioxa-4,8-diazaspiro[5.6]dodecan-4-yl]-(1H-pyrrol-2-yl)methanone
SMILESCS(=O)(=O)N1CCOC[C@]2(CN(C(=O)c3ccc[nH]3)CCO2)C1
InChIInChI=1S/C14H21N3O5S/c1-23(19,20)17-6-7-21-11-14(10-17)9-16(5-8-22-14)13(18)12-3-2-4-15-12/h2-4,15H,5-11H2,1H3/t14-/m0/s1
InChIKeyXEVWPJDIQXIBCO-AWEZNQCLSA-N
MW343.41 g/mol
LogP-0.48
Rot. Bonds2

About [(6S)-8-methylsulfonyl-1,11-dioxa-4,8-diazaspiro[5.6]dodecan-4-yl]-(1H-pyrrol-2-yl)methanone

[(6S)-8-methylsulfonyl-1,11-dioxa-4,8-diazaspiro[5.6]dodecan-4-yl]-(1H-pyrrol-2-yl)methanone (PubChem CID 97398456) has the molecular formula C14H21N3O5S and a molecular weight of 343.41 g/mol. Its IUPAC name is [(6S)-8-methylsulfonyl-1,11-dioxa-4,8-diazaspiro[5.6]dodecan-4-yl]-(1H-pyrrol-2-yl)methanone.

Molecular Properties

Compound Name[(6S)-8-methylsulfonyl-1,11-dioxa-4,8-diazaspiro[5.6]dodecan-4-yl]-(1H-pyrrol-2-yl)methanone
PubChem CID97398456
Molecular FormulaC14H21N3O5S
Molecular Weight343.41 g/mol
Exact Mass343.12
IUPAC Name[(6S)-8-methylsulfonyl-1,11-dioxa-4,8-diazaspiro[5.6]dodecan-4-yl]-(1H-pyrrol-2-yl)methanone
SMILESCS(=O)(=O)N1CCOC[C@]2(CN(C(=O)c3ccc[nH]3)CCO2)C1
InChIInChI=1S/C14H21N3O5S/c1-23(19,20)17-6-7-21-11-14(10-17)9-16(5-8-22-14)13(18)12-3-2-4-15-12/h2-4,15H,5-11H2,1H3/t14-/m0/s1
InChIKeyXEVWPJDIQXIBCO-AWEZNQCLSA-N
XLogP-0.48
TPSA91.94 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500343.41
LogP ≤ 5-0.48
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Analyze [(6S)-8-methylsulfonyl-1,11-dioxa-4,8-diazaspiro[5.6]dodecan-4-yl]-(1H-pyrrol-2-yl)methanone with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

furan-3-yl-[(6R)-8-methylsulfonyl-1,11-dioxa-4,8-diazaspiro[5.6]dodecan-4-yl]methanone
CID 97373146
[(6S)-8-methylsulfonyl-1,11-dioxa-4,8-diazaspiro[5.6]dodecan-4-yl]-pyridin-2-ylmethanone
CID 97373153
(8-methylsulfonyl-1,11-dioxa-4,8-diazaspiro[5.6]dodecan-4-yl)-pyridin-2-ylmethanone;2,2,2-trifluoroacetic acid
CID 155831962
(6R)-4-(furan-3-yl)-8-(1H-pyrrole-2-carbonyl)-1,11-dioxa-4,8-diazaspiro[5.6]dodecan-3-one
CID 97399570
(6R)-4-methylsulfonyl-8-pyrimidin-2-yl-1,11-dioxa-4,8-diazaspiro[5.6]dodecane
CID 97495133
[3-[(pyrimidin-2-ylamino)methyl]-1,10-dioxa-7-azaspiro[4.6]undecan-7-yl]-(1H-pyrrol-2-yl)methanone
CID 134077601
(6S)-8-methylsulfonyl-4-(thiophen-2-ylmethyl)-1,11-dioxa-4,8-diazaspiro[5.6]dodecane
CID 97373129
1-[(6S)-4-(pyridine-4-carbonyl)-1,11-dioxa-4,8-diazaspiro[5.6]dodecan-8-yl]ethanone
CID 97398463
N,N-dimethyl-2-[(6S)-4-methylsulfonyl-1,11-dioxa-4,8-diazaspiro[5.6]dodecan-8-yl]acetamide
CID 97398407
(6R)-8-methylsulfonyl-4-(pyridin-2-ylmethyl)-1,11-dioxa-4,8-diazaspiro[5.6]dodecane
CID 97373142
8-methylsulfonyl-4-(thiophen-2-ylmethyl)-1,11-dioxa-4,8-diazaspiro[5.6]dodecane;2,2,2-trifluoroacetic acid
CID 155845848
8-methylsulfonyl-4-(pyridin-3-ylmethyl)-1,11-dioxa-4,8-diazaspiro[5.6]dodecane
CID 131650651

Frequently Asked Questions

What is the IUPAC name of [(6S)-8-methylsulfonyl-1,11-dioxa-4,8-diazaspiro[5.6]dodecan-4-yl]-(1H-pyrrol-2-yl)methanone?
The IUPAC name of [(6S)-8-methylsulfonyl-1,11-dioxa-4,8-diazaspiro[5.6]dodecan-4-yl]-(1H-pyrrol-2-yl)methanone (CID 97398456) is [(6S)-8-methylsulfonyl-1,11-dioxa-4,8-diazaspiro[5.6]dodecan-4-yl]-(1H-pyrrol-2-yl)methanone.
What is the SMILES notation for [(6S)-8-methylsulfonyl-1,11-dioxa-4,8-diazaspiro[5.6]dodecan-4-yl]-(1H-pyrrol-2-yl)methanone?
The canonical SMILES for [(6S)-8-methylsulfonyl-1,11-dioxa-4,8-diazaspiro[5.6]dodecan-4-yl]-(1H-pyrrol-2-yl)methanone is CS(=O)(=O)N1CCOC[C@]2(CN(C(=O)c3ccc[nH]3)CCO2)C1.
What is the InChIKey of [(6S)-8-methylsulfonyl-1,11-dioxa-4,8-diazaspiro[5.6]dodecan-4-yl]-(1H-pyrrol-2-yl)methanone?
The InChIKey is XEVWPJDIQXIBCO-AWEZNQCLSA-N. The full InChI is InChI=1S/C14H21N3O5S/c1-23(19,20)17-6-7-21-11-14(10-17)9-16(5-8-22-14)13(18)12-3-2-4-15-12/h2-4,15H,5-11H2,1H3/t14-/m0/s1.
What are the key properties of [(6S)-8-methylsulfonyl-1,11-dioxa-4,8-diazaspiro[5.6]dodecan-4-yl]-(1H-pyrrol-2-yl)methanone?
[(6S)-8-methylsulfonyl-1,11-dioxa-4,8-diazaspiro[5.6]dodecan-4-yl]-(1H-pyrrol-2-yl)methanone has a molecular weight of 343.41 g/mol, XLogP of -0.48, 2 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [(6S)-8-methylsulfonyl-1,11-dioxa-4,8-diazaspiro[5.6]dodecan-4-yl]-(1H-pyrrol-2-yl)methanone is sourced from PubChem (CID 97398456), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).