3-(cyclohexylmethyl)-4a,8a-dimethyl-5,6,7,8-tetrahydro-4,1λ6,2-benzoxathiazine 1,1-dioxide

C16H27NO3S — CID 147079130

IUPAC3-(cyclohexylmethyl)-4a,8a-dimethyl-5,6,7,8-tetrahydro-4,1λ6,2-benzoxathiazine 1,1-dioxide
SMILESCC12CCCCC1(C)S(=O)(=O)N=C(CC1CCCCC1)O2
InChIInChI=1S/C16H27NO3S/c1-15-10-6-7-11-16(15,2)21(18,19)17-14(20-15)12-13-8-4-3-5-9-13/h13H,3-12H2,1-2H3
InChIKeyBGOFDLKRXKINPB-UHFFFAOYSA-N
MW313.46 g/mol
LogP3.81
Rot. Bonds2

About 3-(cyclohexylmethyl)-4a,8a-dimethyl-5,6,7,8-tetrahydro-4,1λ6,2-benzoxathiazine 1,1-dioxide

3-(cyclohexylmethyl)-4a,8a-dimethyl-5,6,7,8-tetrahydro-4,1λ6,2-benzoxathiazine 1,1-dioxide (PubChem CID 147079130) has the molecular formula C16H27NO3S and a molecular weight of 313.46 g/mol. Its IUPAC name is 3-(cyclohexylmethyl)-4a,8a-dimethyl-5,6,7,8-tetrahydro-4,1λ6,2-benzoxathiazine 1,1-dioxide.

Molecular Properties

Compound Name3-(cyclohexylmethyl)-4a,8a-dimethyl-5,6,7,8-tetrahydro-4,1λ6,2-benzoxathiazine 1,1-dioxide
PubChem CID147079130
Molecular FormulaC16H27NO3S
Molecular Weight313.46 g/mol
Exact Mass313.17
IUPAC Name3-(cyclohexylmethyl)-4a,8a-dimethyl-5,6,7,8-tetrahydro-4,1λ6,2-benzoxathiazine 1,1-dioxide
SMILESCC12CCCCC1(C)S(=O)(=O)N=C(CC1CCCCC1)O2
InChIInChI=1S/C16H27NO3S/c1-15-10-6-7-11-16(15,2)21(18,19)17-14(20-15)12-13-8-4-3-5-9-13/h13H,3-12H2,1-2H3
InChIKeyBGOFDLKRXKINPB-UHFFFAOYSA-N
XLogP3.81
TPSA55.73 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500313.46
LogP ≤ 53.81
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Analyze 3-(cyclohexylmethyl)-4a,8a-dimethyl-5,6,7,8-tetrahydro-4,1λ6,2-benzoxathiazine 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

Related Compounds

2-(3-cyclooctylpropyl)-1-oxa-3-azaspiro[4.5]dec-2-en-4-one
CID 143468478
1-[5-(cyclopentylmethyl)-1,2,4-oxadiazol-3-yl]cycloheptan-1-amine;hydrochloride
CID 71757439
2-(cyclooctylmethyl)-5-(dimethylamino)-5-methyl-1,3-thiazol-4-one
CID 58048393
5-(cyclobutylmethyl)-5-methyloxolan-2-one
CID 103439680
4-[3-tert-butyl-5-(1-methylcyclopropyl)phenyl]-5-(cyclohexylmethyl)-N-(1,1-dioxothian-4-yl)-1,3-oxazole-2-carboxamide
CID 118186093
3-(cyclohexylmethyl)oxirene-2-carboxylic acid
CID 54405547
2-cyclobutyl-1-(1-methylcyclohexyl)ethanone
CID 106829597
5-(cyclohexylmethyl)-1,3,4-oxadiazol-2-amine
CID 28780022
3-(cyclohexylmethyl)-2,2-dimethyl-1H-azete
CID 143711059
N-(cycloheptylmethyl)-2,2-dimethylcyclohexan-1-amine
CID 79860846
1-[5-[(1,1-dioxothian-4-yl)methyl]-1,2-oxazol-3-yl]ethanone
CID 115093977
5-(cyclohexylmethyl)imidazole-2,4-dione
CID 141042921

Frequently Asked Questions

What is the IUPAC name of 3-(cyclohexylmethyl)-4a,8a-dimethyl-5,6,7,8-tetrahydro-4,1λ6,2-benzoxathiazine 1,1-dioxide?
The IUPAC name of 3-(cyclohexylmethyl)-4a,8a-dimethyl-5,6,7,8-tetrahydro-4,1λ6,2-benzoxathiazine 1,1-dioxide (CID 147079130) is 3-(cyclohexylmethyl)-4a,8a-dimethyl-5,6,7,8-tetrahydro-4,1λ6,2-benzoxathiazine 1,1-dioxide.
What is the SMILES notation for 3-(cyclohexylmethyl)-4a,8a-dimethyl-5,6,7,8-tetrahydro-4,1λ6,2-benzoxathiazine 1,1-dioxide?
The canonical SMILES for 3-(cyclohexylmethyl)-4a,8a-dimethyl-5,6,7,8-tetrahydro-4,1λ6,2-benzoxathiazine 1,1-dioxide is CC12CCCCC1(C)S(=O)(=O)N=C(CC1CCCCC1)O2.
What is the InChIKey of 3-(cyclohexylmethyl)-4a,8a-dimethyl-5,6,7,8-tetrahydro-4,1λ6,2-benzoxathiazine 1,1-dioxide?
The InChIKey is BGOFDLKRXKINPB-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H27NO3S/c1-15-10-6-7-11-16(15,2)21(18,19)17-14(20-15)12-13-8-4-3-5-9-13/h13H,3-12H2,1-2H3.
What are the key properties of 3-(cyclohexylmethyl)-4a,8a-dimethyl-5,6,7,8-tetrahydro-4,1λ6,2-benzoxathiazine 1,1-dioxide?
3-(cyclohexylmethyl)-4a,8a-dimethyl-5,6,7,8-tetrahydro-4,1λ6,2-benzoxathiazine 1,1-dioxide has a molecular weight of 313.46 g/mol, XLogP of 3.81, 2 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(cyclohexylmethyl)-4a,8a-dimethyl-5,6,7,8-tetrahydro-4,1λ6,2-benzoxathiazine 1,1-dioxide is sourced from PubChem (CID 147079130), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).