N-(cyclobutylmethyl)-2-[[(1R,5R,6R)-7,7-dimethyl-2-oxabicyclo[3.2.0]heptan-6-yl]amino]ethanesulfonamide

C15H28N2O3S — CID 129445813

IUPACN-(cyclobutylmethyl)-2-[[(1R,5R,6R)-7,7-dimethyl-2-oxabicyclo[3.2.0]heptan-6-yl]amino]ethanesulfonamide
SMILESCC1(C)[C@H](NCCS(=O)(=O)NCC2CCC2)[C@H]2CCO[C@H]21
InChIInChI=1S/C15H28N2O3S/c1-15(2)13(12-6-8-20-14(12)15)16-7-9-21(18,19)17-10-11-4-3-5-11/h11-14,16-17H,3-10H2,1-2H3/t12-,13-,14-/m1/s1
InChIKeyCCMNLGNBYDHHHM-MGPQQGTHSA-N
MW316.47 g/mol
LogP1.11
Rot. Bonds7

About N-(cyclobutylmethyl)-2-[[(1R,5R,6R)-7,7-dimethyl-2-oxabicyclo[3.2.0]heptan-6-yl]amino]ethanesulfonamide

N-(cyclobutylmethyl)-2-[[(1R,5R,6R)-7,7-dimethyl-2-oxabicyclo[3.2.0]heptan-6-yl]amino]ethanesulfonamide (PubChem CID 129445813) has the molecular formula C15H28N2O3S and a molecular weight of 316.47 g/mol. Its IUPAC name is N-(cyclobutylmethyl)-2-[[(1R,5R,6R)-7,7-dimethyl-2-oxabicyclo[3.2.0]heptan-6-yl]amino]ethanesulfonamide.

Molecular Properties

Compound NameN-(cyclobutylmethyl)-2-[[(1R,5R,6R)-7,7-dimethyl-2-oxabicyclo[3.2.0]heptan-6-yl]amino]ethanesulfonamide
PubChem CID129445813
Molecular FormulaC15H28N2O3S
Molecular Weight316.47 g/mol
Exact Mass316.18
IUPAC NameN-(cyclobutylmethyl)-2-[[(1R,5R,6R)-7,7-dimethyl-2-oxabicyclo[3.2.0]heptan-6-yl]amino]ethanesulfonamide
SMILESCC1(C)[C@H](NCCS(=O)(=O)NCC2CCC2)[C@H]2CCO[C@H]21
InChIInChI=1S/C15H28N2O3S/c1-15(2)13(12-6-8-20-14(12)15)16-7-9-21(18,19)17-10-11-4-3-5-11/h11-14,16-17H,3-10H2,1-2H3/t12-,13-,14-/m1/s1
InChIKeyCCMNLGNBYDHHHM-MGPQQGTHSA-N
XLogP1.11
TPSA67.43 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500316.47
LogP ≤ 51.11
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Related Compounds

2-[[2,2-Dimethyl-3-(2-methylpropoxy)cyclobutyl]amino]ethanesulfonamide
CID 64850980
3-[[2,2-Dimethyl-3-(2-methylpropoxy)cyclobutyl]amino]propane-1-sulfonamide
CID 64851771
N-(1,1-dioxothian-4-yl)-7,7-dimethyl-2-oxabicyclo[3.2.0]heptan-6-amine
CID 64862725
N-[(1,1-dioxothiolan-3-yl)methyl]-7,7-dimethyl-2-oxabicyclo[3.2.0]heptan-6-amine
CID 64862751
N-(7,7-dimethyl-2-oxabicyclo[3.2.0]heptan-6-yl)-1-methylsulfonylpiperidin-4-amine
CID 64862921
N-[1-[(7,7-dimethyl-2-oxabicyclo[3.2.0]heptan-6-yl)amino]-2-methylpropan-2-yl]methanesulfonamide
CID 64862962
N-(1,1-dioxothian-3-yl)-7,7-dimethyl-2-oxabicyclo[3.2.0]heptan-6-amine
CID 64863153
7,7-dimethyl-N-(2-methylsulfonylethyl)-2-oxabicyclo[3.2.0]heptan-6-amine
CID 64863329
N-(7,7-dimethyl-2-oxabicyclo[3.2.0]heptan-6-yl)-1-ethylsulfonylpiperidin-4-amine
CID 64864069
N-[2-[(7,7-dimethyl-2-oxabicyclo[3.2.0]heptan-6-yl)amino]ethyl]methanesulfonamide
CID 64864071
2-[(7,7-Dimethyl-2-oxabicyclo[3.2.0]heptan-6-yl)amino]ethanesulfonamide
CID 64865048
7,7-dimethyl-N-(3-methyl-1,1-dioxothiolan-3-yl)-2-oxabicyclo[3.2.0]heptan-6-amine
CID 64865246

Frequently Asked Questions

What is the IUPAC name of N-(cyclobutylmethyl)-2-[[(1R,5R,6R)-7,7-dimethyl-2-oxabicyclo[3.2.0]heptan-6-yl]amino]ethanesulfonamide?
The IUPAC name of N-(cyclobutylmethyl)-2-[[(1R,5R,6R)-7,7-dimethyl-2-oxabicyclo[3.2.0]heptan-6-yl]amino]ethanesulfonamide (CID 129445813) is N-(cyclobutylmethyl)-2-[[(1R,5R,6R)-7,7-dimethyl-2-oxabicyclo[3.2.0]heptan-6-yl]amino]ethanesulfonamide.
What is the SMILES notation for N-(cyclobutylmethyl)-2-[[(1R,5R,6R)-7,7-dimethyl-2-oxabicyclo[3.2.0]heptan-6-yl]amino]ethanesulfonamide?
The canonical SMILES for N-(cyclobutylmethyl)-2-[[(1R,5R,6R)-7,7-dimethyl-2-oxabicyclo[3.2.0]heptan-6-yl]amino]ethanesulfonamide is CC1(C)[C@H](NCCS(=O)(=O)NCC2CCC2)[C@H]2CCO[C@H]21.
What is the InChIKey of N-(cyclobutylmethyl)-2-[[(1R,5R,6R)-7,7-dimethyl-2-oxabicyclo[3.2.0]heptan-6-yl]amino]ethanesulfonamide?
The InChIKey is CCMNLGNBYDHHHM-MGPQQGTHSA-N. The full InChI is InChI=1S/C15H28N2O3S/c1-15(2)13(12-6-8-20-14(12)15)16-7-9-21(18,19)17-10-11-4-3-5-11/h11-14,16-17H,3-10H2,1-2H3/t12-,13-,14-/m1/s1.
What are the key properties of N-(cyclobutylmethyl)-2-[[(1R,5R,6R)-7,7-dimethyl-2-oxabicyclo[3.2.0]heptan-6-yl]amino]ethanesulfonamide?
N-(cyclobutylmethyl)-2-[[(1R,5R,6R)-7,7-dimethyl-2-oxabicyclo[3.2.0]heptan-6-yl]amino]ethanesulfonamide has a molecular weight of 316.47 g/mol, XLogP of 1.11, 7 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-(cyclobutylmethyl)-2-[[(1R,5R,6R)-7,7-dimethyl-2-oxabicyclo[3.2.0]heptan-6-yl]amino]ethanesulfonamide is sourced from PubChem (CID 129445813), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).