N-[(1R,5R,6S,7R)-6-amino-2-oxabicyclo[3.2.0]heptan-7-yl]-3,5-dimethyl-1-phenylpyrazole-4-sulfonamide

C17H22N4O3S — CID 91768269

IUPACN-[(1R,5R,6S,7R)-6-amino-2-oxabicyclo[3.2.0]heptan-7-yl]-3,5-dimethyl-1-phenylpyrazole-4-sulfonamide
SMILESCc1nn(-c2ccccc2)c(C)c1S(=O)(=O)N[C@@H]1[C@@H](N)[C@H]2CCO[C@H]21
InChIInChI=1S/C17H22N4O3S/c1-10-17(11(2)21(19-10)12-6-4-3-5-7-12)25(22,23)20-15-14(18)13-8-9-24-16(13)15/h3-7,13-16,20H,8-9,18H2,1-2H3/t13-,14+,15-,16-/m1/s1
InChIKeyHEGURGAJUDGNHU-QKPAOTATSA-N
MW362.46 g/mol
LogP0.88
Rot. Bonds4

About N-[(1R,5R,6S,7R)-6-amino-2-oxabicyclo[3.2.0]heptan-7-yl]-3,5-dimethyl-1-phenylpyrazole-4-sulfonamide

N-[(1R,5R,6S,7R)-6-amino-2-oxabicyclo[3.2.0]heptan-7-yl]-3,5-dimethyl-1-phenylpyrazole-4-sulfonamide (PubChem CID 91768269) has the molecular formula C17H22N4O3S and a molecular weight of 362.46 g/mol. Its IUPAC name is N-[(1R,5R,6S,7R)-6-amino-2-oxabicyclo[3.2.0]heptan-7-yl]-3,5-dimethyl-1-phenylpyrazole-4-sulfonamide.

Molecular Properties

Compound NameN-[(1R,5R,6S,7R)-6-amino-2-oxabicyclo[3.2.0]heptan-7-yl]-3,5-dimethyl-1-phenylpyrazole-4-sulfonamide
PubChem CID91768269
Molecular FormulaC17H22N4O3S
Molecular Weight362.46 g/mol
Exact Mass362.14
IUPAC NameN-[(1R,5R,6S,7R)-6-amino-2-oxabicyclo[3.2.0]heptan-7-yl]-3,5-dimethyl-1-phenylpyrazole-4-sulfonamide
SMILESCc1nn(-c2ccccc2)c(C)c1S(=O)(=O)N[C@@H]1[C@@H](N)[C@H]2CCO[C@H]21
InChIInChI=1S/C17H22N4O3S/c1-10-17(11(2)21(19-10)12-6-4-3-5-7-12)25(22,23)20-15-14(18)13-8-9-24-16(13)15/h3-7,13-16,20H,8-9,18H2,1-2H3/t13-,14+,15-,16-/m1/s1
InChIKeyHEGURGAJUDGNHU-QKPAOTATSA-N
XLogP0.88
TPSA99.24 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500362.46
LogP ≤ 50.88
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Analyze N-[(1R,5R,6S,7R)-6-amino-2-oxabicyclo[3.2.0]heptan-7-yl]-3,5-dimethyl-1-phenylpyrazole-4-sulfonamide with MolForge

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Related Compounds

N-cyclohexyl-3,5-dimethyl-1-phenylpyrazole-4-sulfonamide
CID 19681094
N-(6-amino-2-oxabicyclo[3.2.0]heptan-7-yl)-1-methylimidazole-4-sulfonamide
CID 66194994
3,5-dimethyl-N-(2-methylcyclohexyl)-1-phenylpyrazole-4-sulfonamide
CID 19681996
N-(4-ethylcyclohexyl)-3,5-dimethyl-1-phenylpyrazole-4-sulfonamide
CID 22772410
N-(6-amino-2-oxabicyclo[3.2.0]heptan-7-yl)methanesulfonamide
CID 66197692
N-(6-amino-2-oxabicyclo[3.2.0]heptan-7-yl)-2-bromo-4,6-difluorobenzenesulfonamide
CID 66196344
7-N-(ethylsulfamoyl)-2-oxabicyclo[3.2.0]heptane-6,7-diamine
CID 114811036
3,5-dimethyl-1-phenyl-N-prop-2-enylpyrazole-4-sulfonamide
CID 19681810
3,5-dimethyl-N-(5-methyl-2-pyridinyl)-1-phenylpyrazole-4-sulfonamide
CID 19683137
1-tert-butyl-N-(3,5-dimethyl-1-phenylpyrazol-4-yl)-3,5-dimethylpyrazole-4-sulfonamide
CID 86934783
N-(6-amino-2-oxabicyclo[3.2.0]heptan-7-yl)-6-cyanopyridine-3-sulfonamide
CID 114614884
N-(4-fluorophenyl)-3,5-dimethyl-1-phenylpyrazole-4-sulfonamide
CID 22773337

Frequently Asked Questions

What is the IUPAC name of N-[(1R,5R,6S,7R)-6-amino-2-oxabicyclo[3.2.0]heptan-7-yl]-3,5-dimethyl-1-phenylpyrazole-4-sulfonamide?
The IUPAC name of N-[(1R,5R,6S,7R)-6-amino-2-oxabicyclo[3.2.0]heptan-7-yl]-3,5-dimethyl-1-phenylpyrazole-4-sulfonamide (CID 91768269) is N-[(1R,5R,6S,7R)-6-amino-2-oxabicyclo[3.2.0]heptan-7-yl]-3,5-dimethyl-1-phenylpyrazole-4-sulfonamide.
What is the SMILES notation for N-[(1R,5R,6S,7R)-6-amino-2-oxabicyclo[3.2.0]heptan-7-yl]-3,5-dimethyl-1-phenylpyrazole-4-sulfonamide?
The canonical SMILES for N-[(1R,5R,6S,7R)-6-amino-2-oxabicyclo[3.2.0]heptan-7-yl]-3,5-dimethyl-1-phenylpyrazole-4-sulfonamide is Cc1nn(-c2ccccc2)c(C)c1S(=O)(=O)N[C@@H]1[C@@H](N)[C@H]2CCO[C@H]21.
What is the InChIKey of N-[(1R,5R,6S,7R)-6-amino-2-oxabicyclo[3.2.0]heptan-7-yl]-3,5-dimethyl-1-phenylpyrazole-4-sulfonamide?
The InChIKey is HEGURGAJUDGNHU-QKPAOTATSA-N. The full InChI is InChI=1S/C17H22N4O3S/c1-10-17(11(2)21(19-10)12-6-4-3-5-7-12)25(22,23)20-15-14(18)13-8-9-24-16(13)15/h3-7,13-16,20H,8-9,18H2,1-2H3/t13-,14+,15-,16-/m1/s1.
What are the key properties of N-[(1R,5R,6S,7R)-6-amino-2-oxabicyclo[3.2.0]heptan-7-yl]-3,5-dimethyl-1-phenylpyrazole-4-sulfonamide?
N-[(1R,5R,6S,7R)-6-amino-2-oxabicyclo[3.2.0]heptan-7-yl]-3,5-dimethyl-1-phenylpyrazole-4-sulfonamide has a molecular weight of 362.46 g/mol, XLogP of 0.88, 4 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(1R,5R,6S,7R)-6-amino-2-oxabicyclo[3.2.0]heptan-7-yl]-3,5-dimethyl-1-phenylpyrazole-4-sulfonamide is sourced from PubChem (CID 91768269), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).