7-methoxyspiro[4,5-dihydro-2H-1λ6,5-benzothiazepine-3,1'-cyclohexane] 1,1-dioxide

C15H21NO3S — CID 115099820

IUPAC7-methoxyspiro[4,5-dihydro-2H-1λ6,5-benzothiazepine-3,1'-cyclohexane] 1,1-dioxide
SMILESCOc1ccc2c(c1)NCC1(CCCCC1)CS2(=O)=O
InChIInChI=1S/C15H21NO3S/c1-19-12-5-6-14-13(9-12)16-10-15(11-20(14,17)18)7-3-2-4-8-15/h5-6,9,16H,2-4,7-8,10-11H2,1H3
InChIKeyJJXYPXKJOFBORP-UHFFFAOYSA-N
MW295.40 g/mol
LogP2.84
Rot. Bonds1

About 7-methoxyspiro[4,5-dihydro-2H-1λ6,5-benzothiazepine-3,1'-cyclohexane] 1,1-dioxide

7-methoxyspiro[4,5-dihydro-2H-1λ6,5-benzothiazepine-3,1'-cyclohexane] 1,1-dioxide (PubChem CID 115099820) has the molecular formula C15H21NO3S and a molecular weight of 295.40 g/mol. Its IUPAC name is 7-methoxyspiro[4,5-dihydro-2H-1λ6,5-benzothiazepine-3,1'-cyclohexane] 1,1-dioxide.

Molecular Properties

Compound Name7-methoxyspiro[4,5-dihydro-2H-1λ6,5-benzothiazepine-3,1'-cyclohexane] 1,1-dioxide
PubChem CID115099820
Molecular FormulaC15H21NO3S
Molecular Weight295.40 g/mol
Exact Mass295.12
IUPAC Name7-methoxyspiro[4,5-dihydro-2H-1λ6,5-benzothiazepine-3,1'-cyclohexane] 1,1-dioxide
SMILESCOc1ccc2c(c1)NCC1(CCCCC1)CS2(=O)=O
InChIInChI=1S/C15H21NO3S/c1-19-12-5-6-14-13(9-12)16-10-15(11-20(14,17)18)7-3-2-4-8-15/h5-6,9,16H,2-4,7-8,10-11H2,1H3
InChIKeyJJXYPXKJOFBORP-UHFFFAOYSA-N
XLogP2.84
TPSA55.40 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds1
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500295.40
LogP ≤ 52.84
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Analyze 7-methoxyspiro[4,5-dihydro-2H-1λ6,5-benzothiazepine-3,1'-cyclohexane] 1,1-dioxide with MolForge

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Related Compounds

8-methoxyspiro[4,5-dihydro-2H-1λ6,5-benzothiazepine-3,1'-cyclohexane] 1,1-dioxide
CID 115099872
1,1-dioxospiro[4,5-dihydro-2H-1λ6,5-benzothiazepine-3,1'-cyclobutane]-7-amine
CID 115099965
methyl 1,1-dioxospiro[4,5-dihydro-2H-1λ6,5-benzothiazepine-3,1'-cyclopropane]-7-carboxylate
CID 115098955
8-methoxyspiro[4,5-dihydro-2H-1,5-benzothiazepine-3,1'-cyclopentane]
CID 115099661
8-methoxyspiro[4,5-dihydro-2H-1,5-benzoxazepine-3,1'-cyclohexane]
CID 115099862
7-methoxy-2,2-dimethyl-3,4-dihydro-1λ6,4-benzothiazine 1,1-dioxide
CID 84630049
2-ethyl-6-methoxy-3,4-dihydro-2H-1λ6,4-benzothiazine 1,1-dioxide
CID 84630075
7-methoxyspiro[1,2-dihydroquinoline-3,1'-cyclopropane]-4-one
CID 82278075
3,3-diethyl-7-methoxy-4,5-dihydro-1H-1,5-benzodiazepin-2-one
CID 113308841
6-methoxyspiro[1,2,4,5-tetrahydro-1,5-benzodiazepine-3,1'-cyclohexane]
CID 113393267
3-fluoro-7-methoxy-3-methyl-2,4-dihydro-1H-quinoline
CID 84720514
4-methoxy-7λ6-thiabicyclo[4.2.0]octa-1(6),2,4-triene 7,7-dioxide
CID 70427650

Frequently Asked Questions

What is the IUPAC name of 7-methoxyspiro[4,5-dihydro-2H-1λ6,5-benzothiazepine-3,1'-cyclohexane] 1,1-dioxide?
The IUPAC name of 7-methoxyspiro[4,5-dihydro-2H-1λ6,5-benzothiazepine-3,1'-cyclohexane] 1,1-dioxide (CID 115099820) is 7-methoxyspiro[4,5-dihydro-2H-1λ6,5-benzothiazepine-3,1'-cyclohexane] 1,1-dioxide.
What is the SMILES notation for 7-methoxyspiro[4,5-dihydro-2H-1λ6,5-benzothiazepine-3,1'-cyclohexane] 1,1-dioxide?
The canonical SMILES for 7-methoxyspiro[4,5-dihydro-2H-1λ6,5-benzothiazepine-3,1'-cyclohexane] 1,1-dioxide is COc1ccc2c(c1)NCC1(CCCCC1)CS2(=O)=O.
What is the InChIKey of 7-methoxyspiro[4,5-dihydro-2H-1λ6,5-benzothiazepine-3,1'-cyclohexane] 1,1-dioxide?
The InChIKey is JJXYPXKJOFBORP-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H21NO3S/c1-19-12-5-6-14-13(9-12)16-10-15(11-20(14,17)18)7-3-2-4-8-15/h5-6,9,16H,2-4,7-8,10-11H2,1H3.
What are the key properties of 7-methoxyspiro[4,5-dihydro-2H-1λ6,5-benzothiazepine-3,1'-cyclohexane] 1,1-dioxide?
7-methoxyspiro[4,5-dihydro-2H-1λ6,5-benzothiazepine-3,1'-cyclohexane] 1,1-dioxide has a molecular weight of 295.40 g/mol, XLogP of 2.84, 1 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 7-methoxyspiro[4,5-dihydro-2H-1λ6,5-benzothiazepine-3,1'-cyclohexane] 1,1-dioxide is sourced from PubChem (CID 115099820), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).