N-[(1R,6R)-7-bicyclo[4.1.0]heptanyl]-2-oxo-3-propan-2-yl-1,3-benzoxazole-6-sulfonamide

C17H22N2O4S — CID 98137628

IUPACN-[(1R,6R)-7-bicyclo[4.1.0]heptanyl]-2-oxo-3-propan-2-yl-1,3-benzoxazole-6-sulfonamide
SMILESCC(C)n1c(=O)oc2cc(S(=O)(=O)NC3[C@@H]4CCCC[C@@H]34)ccc21
InChIInChI=1S/C17H22N2O4S/c1-10(2)19-14-8-7-11(9-15(14)23-17(19)20)24(21,22)18-16-12-5-3-4-6-13(12)16/h7-10,12-13,16,18H,3-6H2,1-2H3/t12-,13-/m1/s1
InChIKeyAVXIHISOLKDKBX-CHWSQXEVSA-N
MW350.44 g/mol
LogP2.64
Rot. Bonds4

About N-[(1R,6R)-7-bicyclo[4.1.0]heptanyl]-2-oxo-3-propan-2-yl-1,3-benzoxazole-6-sulfonamide

N-[(1R,6R)-7-bicyclo[4.1.0]heptanyl]-2-oxo-3-propan-2-yl-1,3-benzoxazole-6-sulfonamide (PubChem CID 98137628) has the molecular formula C17H22N2O4S and a molecular weight of 350.44 g/mol. Its IUPAC name is N-[(1R,6R)-7-bicyclo[4.1.0]heptanyl]-2-oxo-3-propan-2-yl-1,3-benzoxazole-6-sulfonamide.

Molecular Properties

Compound NameN-[(1R,6R)-7-bicyclo[4.1.0]heptanyl]-2-oxo-3-propan-2-yl-1,3-benzoxazole-6-sulfonamide
PubChem CID98137628
Molecular FormulaC17H22N2O4S
Molecular Weight350.44 g/mol
Exact Mass350.13
IUPAC NameN-[(1R,6R)-7-bicyclo[4.1.0]heptanyl]-2-oxo-3-propan-2-yl-1,3-benzoxazole-6-sulfonamide
SMILESCC(C)n1c(=O)oc2cc(S(=O)(=O)NC3[C@@H]4CCCC[C@@H]34)ccc21
InChIInChI=1S/C17H22N2O4S/c1-10(2)19-14-8-7-11(9-15(14)23-17(19)20)24(21,22)18-16-12-5-3-4-6-13(12)16/h7-10,12-13,16,18H,3-6H2,1-2H3/t12-,13-/m1/s1
InChIKeyAVXIHISOLKDKBX-CHWSQXEVSA-N
XLogP2.64
TPSA81.31 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500350.44
LogP ≤ 52.64
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Analyze N-[(1R,6R)-7-bicyclo[4.1.0]heptanyl]-2-oxo-3-propan-2-yl-1,3-benzoxazole-6-sulfonamide with MolForge

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Related Compounds

N-[[(2S)-1-ethylpyrrolidin-2-yl]methyl]-2-oxo-3-propan-2-yl-1,3-benzoxazole-6-sulfonamide
CID 51499702
6-[(4-acetyl-1,4-diazepan-1-yl)sulfonyl]-3-propan-2-yl-1,3-benzoxazol-2-one
CID 16673813
2-[6-(cyclohexylsulfamoyl)-2-oxo-1,3-benzoxazol-3-yl]acetate
CID 3590656
6-fluoro-3-propan-2-yl-1,3-benzoxazol-2-one
CID 89210533
N-[(1R,6S)-7-bicyclo[4.1.0]heptanyl]-5-chloro-3-ethyl-2-oxo-1,3-benzoxazole-6-sulfonamide
CID 51500239
N-[(1S,6S)-7-bicyclo[4.1.0]heptanyl]-5-chloro-3-ethyl-2-oxo-1,3-benzoxazole-6-sulfonamide
CID 98137633
N-(cyclopentylmethyl)-3-ethyl-2-oxo-1,3-benzoxazole-6-sulfonamide
CID 110307463
2-[6-(cyclopentylsulfamoyl)-2-oxo-1,3-benzoxazol-3-yl]-N-(4-propan-2-ylphenyl)acetamide
CID 20879555
N-(3-methylbutyl)-2-[1-[(2-oxo-3-propan-2-yl-1,3-benzoxazol-6-yl)sulfonyl]piperidin-4-yl]acetamide
CID 53124919
2-methyl-N-[4-[[(2-oxo-3-propan-2-yl-1,3-benzoxazol-6-yl)amino]methyl]cyclohexyl]propane-2-sulfonamide
CID 59230888
N-(4-chlorophenyl)-2-[1-[(2-oxo-3-propan-2-yl-1,3-benzoxazol-6-yl)sulfonyl]piperidin-4-yl]acetamide
CID 53124902
3-methyl-2-oxo-N-[(2S)-1-oxo-1-pyrrolidin-1-ylpropan-2-yl]-1,3-benzoxazole-6-sulfonamide
CID 110347522

Frequently Asked Questions

What is the IUPAC name of N-[(1R,6R)-7-bicyclo[4.1.0]heptanyl]-2-oxo-3-propan-2-yl-1,3-benzoxazole-6-sulfonamide?
The IUPAC name of N-[(1R,6R)-7-bicyclo[4.1.0]heptanyl]-2-oxo-3-propan-2-yl-1,3-benzoxazole-6-sulfonamide (CID 98137628) is N-[(1R,6R)-7-bicyclo[4.1.0]heptanyl]-2-oxo-3-propan-2-yl-1,3-benzoxazole-6-sulfonamide.
What is the SMILES notation for N-[(1R,6R)-7-bicyclo[4.1.0]heptanyl]-2-oxo-3-propan-2-yl-1,3-benzoxazole-6-sulfonamide?
The canonical SMILES for N-[(1R,6R)-7-bicyclo[4.1.0]heptanyl]-2-oxo-3-propan-2-yl-1,3-benzoxazole-6-sulfonamide is CC(C)n1c(=O)oc2cc(S(=O)(=O)NC3[C@@H]4CCCC[C@@H]34)ccc21.
What is the InChIKey of N-[(1R,6R)-7-bicyclo[4.1.0]heptanyl]-2-oxo-3-propan-2-yl-1,3-benzoxazole-6-sulfonamide?
The InChIKey is AVXIHISOLKDKBX-CHWSQXEVSA-N. The full InChI is InChI=1S/C17H22N2O4S/c1-10(2)19-14-8-7-11(9-15(14)23-17(19)20)24(21,22)18-16-12-5-3-4-6-13(12)16/h7-10,12-13,16,18H,3-6H2,1-2H3/t12-,13-/m1/s1.
What are the key properties of N-[(1R,6R)-7-bicyclo[4.1.0]heptanyl]-2-oxo-3-propan-2-yl-1,3-benzoxazole-6-sulfonamide?
N-[(1R,6R)-7-bicyclo[4.1.0]heptanyl]-2-oxo-3-propan-2-yl-1,3-benzoxazole-6-sulfonamide has a molecular weight of 350.44 g/mol, XLogP of 2.64, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(1R,6R)-7-bicyclo[4.1.0]heptanyl]-2-oxo-3-propan-2-yl-1,3-benzoxazole-6-sulfonamide is sourced from PubChem (CID 98137628), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).