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

C18H20N2O3S — CID 146413591

IUPAC8-methyl-2-[(2-methylphenyl)methyl]spiro[3H-pyrido[2,3-b][1,4,5]oxathiazepine-4,1'-cyclopropane] 1,1-dioxide
SMILESCc1cnc2c(c1)S(=O)(=O)N(Cc1ccccc1C)CC1(CC1)O2
InChIInChI=1S/C18H20N2O3S/c1-13-9-16-17(19-10-13)23-18(7-8-18)12-20(24(16,21)22)11-15-6-4-3-5-14(15)2/h3-6,9-10H,7-8,11-12H2,1-2H3
InChIKeyRBKVTGLURYLLBK-UHFFFAOYSA-N
MW344.44 g/mol
LogP2.81
Rot. Bonds2

About 8-methyl-2-[(2-methylphenyl)methyl]spiro[3H-pyrido[2,3-b][1,4,5]oxathiazepine-4,1'-cyclopropane] 1,1-dioxide

8-methyl-2-[(2-methylphenyl)methyl]spiro[3H-pyrido[2,3-b][1,4,5]oxathiazepine-4,1'-cyclopropane] 1,1-dioxide (PubChem CID 146413591) has the molecular formula C18H20N2O3S and a molecular weight of 344.44 g/mol. Its IUPAC name is 8-methyl-2-[(2-methylphenyl)methyl]spiro[3H-pyrido[2,3-b][1,4,5]oxathiazepine-4,1'-cyclopropane] 1,1-dioxide.

Molecular Properties

Compound Name8-methyl-2-[(2-methylphenyl)methyl]spiro[3H-pyrido[2,3-b][1,4,5]oxathiazepine-4,1'-cyclopropane] 1,1-dioxide
PubChem CID146413591
Molecular FormulaC18H20N2O3S
Molecular Weight344.44 g/mol
Exact Mass344.12
IUPAC Name8-methyl-2-[(2-methylphenyl)methyl]spiro[3H-pyrido[2,3-b][1,4,5]oxathiazepine-4,1'-cyclopropane] 1,1-dioxide
SMILESCc1cnc2c(c1)S(=O)(=O)N(Cc1ccccc1C)CC1(CC1)O2
InChIInChI=1S/C18H20N2O3S/c1-13-9-16-17(19-10-13)23-18(7-8-18)12-20(24(16,21)22)11-15-6-4-3-5-14(15)2/h3-6,9-10H,7-8,11-12H2,1-2H3
InChIKeyRBKVTGLURYLLBK-UHFFFAOYSA-N
XLogP2.81
TPSA59.50 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500344.44
LogP ≤ 52.81
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Analyze 8-methyl-2-[(2-methylphenyl)methyl]spiro[3H-pyrido[2,3-b][1,4,5]oxathiazepine-4,1'-cyclopropane] 1,1-dioxide with MolForge

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

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of 8-methyl-2-[(2-methylphenyl)methyl]spiro[3H-pyrido[2,3-b][1,4,5]oxathiazepine-4,1'-cyclopropane] 1,1-dioxide?
The IUPAC name of 8-methyl-2-[(2-methylphenyl)methyl]spiro[3H-pyrido[2,3-b][1,4,5]oxathiazepine-4,1'-cyclopropane] 1,1-dioxide (CID 146413591) is 8-methyl-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 8-methyl-2-[(2-methylphenyl)methyl]spiro[3H-pyrido[2,3-b][1,4,5]oxathiazepine-4,1'-cyclopropane] 1,1-dioxide?
The canonical SMILES for 8-methyl-2-[(2-methylphenyl)methyl]spiro[3H-pyrido[2,3-b][1,4,5]oxathiazepine-4,1'-cyclopropane] 1,1-dioxide is Cc1cnc2c(c1)S(=O)(=O)N(Cc1ccccc1C)CC1(CC1)O2.
What is the InChIKey of 8-methyl-2-[(2-methylphenyl)methyl]spiro[3H-pyrido[2,3-b][1,4,5]oxathiazepine-4,1'-cyclopropane] 1,1-dioxide?
The InChIKey is RBKVTGLURYLLBK-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H20N2O3S/c1-13-9-16-17(19-10-13)23-18(7-8-18)12-20(24(16,21)22)11-15-6-4-3-5-14(15)2/h3-6,9-10H,7-8,11-12H2,1-2H3.
What are the key properties of 8-methyl-2-[(2-methylphenyl)methyl]spiro[3H-pyrido[2,3-b][1,4,5]oxathiazepine-4,1'-cyclopropane] 1,1-dioxide?
8-methyl-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 344.44 g/mol, XLogP of 2.81, 2 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 8-methyl-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 146413591), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).