2-[(2-methylphenyl)methyl]spiro[3H-pyrido[2,3-b][1,4,5]oxathiazepine-4,1'-cyclopropane] 1,1-dioxide

C17H18N2O3S — CID 146413560

IUPAC2-[(2-methylphenyl)methyl]spiro[3H-pyrido[2,3-b][1,4,5]oxathiazepine-4,1'-cyclopropane] 1,1-dioxide
SMILESCc1ccccc1CN1CC2(CC2)Oc2ncccc2S1(=O)=O
InChIInChI=1S/C17H18N2O3S/c1-13-5-2-3-6-14(13)11-19-12-17(8-9-17)22-16-15(23(19,20)21)7-4-10-18-16/h2-7,10H,8-9,11-12H2,1H3
InChIKeyXYKZZTKQYFGDAE-UHFFFAOYSA-N
MW330.41 g/mol
LogP2.51
Rot. Bonds2

About 2-[(2-methylphenyl)methyl]spiro[3H-pyrido[2,3-b][1,4,5]oxathiazepine-4,1'-cyclopropane] 1,1-dioxide

2-[(2-methylphenyl)methyl]spiro[3H-pyrido[2,3-b][1,4,5]oxathiazepine-4,1'-cyclopropane] 1,1-dioxide (PubChem CID 146413560) has the molecular formula C17H18N2O3S and a molecular weight of 330.41 g/mol. Its IUPAC name is 2-[(2-methylphenyl)methyl]spiro[3H-pyrido[2,3-b][1,4,5]oxathiazepine-4,1'-cyclopropane] 1,1-dioxide.

Molecular Properties

Compound Name2-[(2-methylphenyl)methyl]spiro[3H-pyrido[2,3-b][1,4,5]oxathiazepine-4,1'-cyclopropane] 1,1-dioxide
PubChem CID146413560
Molecular FormulaC17H18N2O3S
Molecular Weight330.41 g/mol
Exact Mass330.10
IUPAC Name2-[(2-methylphenyl)methyl]spiro[3H-pyrido[2,3-b][1,4,5]oxathiazepine-4,1'-cyclopropane] 1,1-dioxide
SMILESCc1ccccc1CN1CC2(CC2)Oc2ncccc2S1(=O)=O
InChIInChI=1S/C17H18N2O3S/c1-13-5-2-3-6-14(13)11-19-12-17(8-9-17)22-16-15(23(19,20)21)7-4-10-18-16/h2-7,10H,8-9,11-12H2,1H3
InChIKeyXYKZZTKQYFGDAE-UHFFFAOYSA-N
XLogP2.51
TPSA59.50 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500330.41
LogP ≤ 52.51
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 2-[(2-methylphenyl)methyl]spiro[3H-pyrido[2,3-b][1,4,5]oxathiazepine-4,1'-cyclopropane] 1,1-dioxide?
The IUPAC name of 2-[(2-methylphenyl)methyl]spiro[3H-pyrido[2,3-b][1,4,5]oxathiazepine-4,1'-cyclopropane] 1,1-dioxide (CID 146413560) is 2-[(2-methylphenyl)methyl]spiro[3H-pyrido[2,3-b][1,4,5]oxathiazepine-4,1'-cyclopropane] 1,1-dioxide.
What is the SMILES notation for 2-[(2-methylphenyl)methyl]spiro[3H-pyrido[2,3-b][1,4,5]oxathiazepine-4,1'-cyclopropane] 1,1-dioxide?
The canonical SMILES for 2-[(2-methylphenyl)methyl]spiro[3H-pyrido[2,3-b][1,4,5]oxathiazepine-4,1'-cyclopropane] 1,1-dioxide is Cc1ccccc1CN1CC2(CC2)Oc2ncccc2S1(=O)=O.
What is the InChIKey of 2-[(2-methylphenyl)methyl]spiro[3H-pyrido[2,3-b][1,4,5]oxathiazepine-4,1'-cyclopropane] 1,1-dioxide?
The InChIKey is XYKZZTKQYFGDAE-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H18N2O3S/c1-13-5-2-3-6-14(13)11-19-12-17(8-9-17)22-16-15(23(19,20)21)7-4-10-18-16/h2-7,10H,8-9,11-12H2,1H3.
What are the key properties of 2-[(2-methylphenyl)methyl]spiro[3H-pyrido[2,3-b][1,4,5]oxathiazepine-4,1'-cyclopropane] 1,1-dioxide?
2-[(2-methylphenyl)methyl]spiro[3H-pyrido[2,3-b][1,4,5]oxathiazepine-4,1'-cyclopropane] 1,1-dioxide has a molecular weight of 330.41 g/mol, XLogP of 2.51, 2 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(2-methylphenyl)methyl]spiro[3H-pyrido[2,3-b][1,4,5]oxathiazepine-4,1'-cyclopropane] 1,1-dioxide is sourced from PubChem (CID 146413560), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).