1'-(3-methylbutyl)spiro[2,3-dihydropyrido[2,3-b][1,4,5]oxathiazepine-4,3'-pyrrolidine] 1,1-dioxide

C15H23N3O3S — CID 118740594

IUPAC1'-(3-methylbutyl)spiro[2,3-dihydropyrido[2,3-b][1,4,5]oxathiazepine-4,3'-pyrrolidine] 1,1-dioxide
SMILESCC(C)CCN1CCC2(CNS(=O)(=O)c3cccnc3O2)C1
InChIInChI=1S/C15H23N3O3S/c1-12(2)5-8-18-9-6-15(11-18)10-17-22(19,20)13-4-3-7-16-14(13)21-15/h3-4,7,12,17H,5-6,8-11H2,1-2H3
InChIKeyGCOCYLMWAVPTBP-UHFFFAOYSA-N
MW325.43 g/mol
LogP1.24
Rot. Bonds3

About 1'-(3-methylbutyl)spiro[2,3-dihydropyrido[2,3-b][1,4,5]oxathiazepine-4,3'-pyrrolidine] 1,1-dioxide

1'-(3-methylbutyl)spiro[2,3-dihydropyrido[2,3-b][1,4,5]oxathiazepine-4,3'-pyrrolidine] 1,1-dioxide (PubChem CID 118740594) has the molecular formula C15H23N3O3S and a molecular weight of 325.43 g/mol. Its IUPAC name is 1'-(3-methylbutyl)spiro[2,3-dihydropyrido[2,3-b][1,4,5]oxathiazepine-4,3'-pyrrolidine] 1,1-dioxide.

Molecular Properties

Compound Name1'-(3-methylbutyl)spiro[2,3-dihydropyrido[2,3-b][1,4,5]oxathiazepine-4,3'-pyrrolidine] 1,1-dioxide
PubChem CID118740594
Molecular FormulaC15H23N3O3S
Molecular Weight325.43 g/mol
Exact Mass325.15
IUPAC Name1'-(3-methylbutyl)spiro[2,3-dihydropyrido[2,3-b][1,4,5]oxathiazepine-4,3'-pyrrolidine] 1,1-dioxide
SMILESCC(C)CCN1CCC2(CNS(=O)(=O)c3cccnc3O2)C1
InChIInChI=1S/C15H23N3O3S/c1-12(2)5-8-18-9-6-15(11-18)10-17-22(19,20)13-4-3-7-16-14(13)21-15/h3-4,7,12,17H,5-6,8-11H2,1-2H3
InChIKeyGCOCYLMWAVPTBP-UHFFFAOYSA-N
XLogP1.24
TPSA71.53 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500325.43
LogP ≤ 51.24
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

N,N-diethyl-6-isopropoxy-3-pyridinesulfonamide
CID 829842
2-[2-(dimethylamino)ethyl]-2,4-dimethyl-3H-pyrido[3,2-f][1,4]oxazepine-5-thione
CID 13726633
2-Ethoxypyridine-3-sulfonamide
CID 71116547
2-Ethyl-4-(phenoxymethyl)-3,4-dihydropyrido[2,3-b][1,4,5]oxathiazepine 1,1-dioxide
CID 118738467
2-(Cyclopropylmethyl)-4-(phenoxymethyl)-3,4-dihydropyrido[2,3-b][1,4,5]oxathiazepine 1,1-dioxide
CID 118738468
1-(1,1-Dioxospiro[2,3-dihydropyrido[4,3-b][1,4,5]oxathiazepine-4,3'-pyrrolidine]-1'-yl)-2,2-dimethylpropan-1-one
CID 118740584
1'-(Pyridin-2-ylmethyl)spiro[2,3-dihydropyrido[2,3-b][1,4,5]oxathiazepine-4,3'-piperidine] 1,1-dioxide
CID 118740593
Sdccgsbi-0662898.P001
CID 118740595
1'-(Pyridin-3-ylmethyl)spiro[2,3-dihydropyrido[2,3-b][1,4,5]oxathiazepine-4,3'-piperidine] 1,1-dioxide
CID 118740596
1'-(Pyridin-4-ylmethyl)spiro[2,3-dihydropyrido[2,3-b][1,4,5]oxathiazepine-4,4'-piperidine] 1,1-dioxide
CID 118740597
CID 134788160
CID 134788160
CID 134790438
CID 134790438

Frequently Asked Questions

What is the IUPAC name of 1'-(3-methylbutyl)spiro[2,3-dihydropyrido[2,3-b][1,4,5]oxathiazepine-4,3'-pyrrolidine] 1,1-dioxide?
The IUPAC name of 1'-(3-methylbutyl)spiro[2,3-dihydropyrido[2,3-b][1,4,5]oxathiazepine-4,3'-pyrrolidine] 1,1-dioxide (CID 118740594) is 1'-(3-methylbutyl)spiro[2,3-dihydropyrido[2,3-b][1,4,5]oxathiazepine-4,3'-pyrrolidine] 1,1-dioxide.
What is the SMILES notation for 1'-(3-methylbutyl)spiro[2,3-dihydropyrido[2,3-b][1,4,5]oxathiazepine-4,3'-pyrrolidine] 1,1-dioxide?
The canonical SMILES for 1'-(3-methylbutyl)spiro[2,3-dihydropyrido[2,3-b][1,4,5]oxathiazepine-4,3'-pyrrolidine] 1,1-dioxide is CC(C)CCN1CCC2(CNS(=O)(=O)c3cccnc3O2)C1.
What is the InChIKey of 1'-(3-methylbutyl)spiro[2,3-dihydropyrido[2,3-b][1,4,5]oxathiazepine-4,3'-pyrrolidine] 1,1-dioxide?
The InChIKey is GCOCYLMWAVPTBP-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H23N3O3S/c1-12(2)5-8-18-9-6-15(11-18)10-17-22(19,20)13-4-3-7-16-14(13)21-15/h3-4,7,12,17H,5-6,8-11H2,1-2H3.
What are the key properties of 1'-(3-methylbutyl)spiro[2,3-dihydropyrido[2,3-b][1,4,5]oxathiazepine-4,3'-pyrrolidine] 1,1-dioxide?
1'-(3-methylbutyl)spiro[2,3-dihydropyrido[2,3-b][1,4,5]oxathiazepine-4,3'-pyrrolidine] 1,1-dioxide has a molecular weight of 325.43 g/mol, XLogP of 1.24, 3 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1'-(3-methylbutyl)spiro[2,3-dihydropyrido[2,3-b][1,4,5]oxathiazepine-4,3'-pyrrolidine] 1,1-dioxide is sourced from PubChem (CID 118740594), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).