2-fluoro-4-methyl-N-[(1R,5R,6S,7R)-7-piperidin-1-yl-2-oxabicyclo[3.2.0]heptan-6-yl]benzenesulfonamide

C18H25FN2O3S — CID 91794132

IUPAC2-fluoro-4-methyl-N-[(1R,5R,6S,7R)-7-piperidin-1-yl-2-oxabicyclo[3.2.0]heptan-6-yl]benzenesulfonamide
SMILESCc1ccc(S(=O)(=O)N[C@H]2[C@H]3CCO[C@H]3[C@@H]2N2CCCCC2)c(F)c1
InChIInChI=1S/C18H25FN2O3S/c1-12-5-6-15(14(19)11-12)25(22,23)20-16-13-7-10-24-18(13)17(16)21-8-3-2-4-9-21/h5-6,11,13,16-18,20H,2-4,7-10H2,1H3/t13-,16+,17-,18-/m1/s1
InChIKeyVALVMSGJOONKLL-BVPBIZIASA-N
MW368.47 g/mol
LogP2.05
Rot. Bonds4

About 2-fluoro-4-methyl-N-[(1R,5R,6S,7R)-7-piperidin-1-yl-2-oxabicyclo[3.2.0]heptan-6-yl]benzenesulfonamide

2-fluoro-4-methyl-N-[(1R,5R,6S,7R)-7-piperidin-1-yl-2-oxabicyclo[3.2.0]heptan-6-yl]benzenesulfonamide (PubChem CID 91794132) has the molecular formula C18H25FN2O3S and a molecular weight of 368.47 g/mol. Its IUPAC name is 2-fluoro-4-methyl-N-[(1R,5R,6S,7R)-7-piperidin-1-yl-2-oxabicyclo[3.2.0]heptan-6-yl]benzenesulfonamide.

Molecular Properties

Compound Name2-fluoro-4-methyl-N-[(1R,5R,6S,7R)-7-piperidin-1-yl-2-oxabicyclo[3.2.0]heptan-6-yl]benzenesulfonamide
PubChem CID91794132
Molecular FormulaC18H25FN2O3S
Molecular Weight368.47 g/mol
Exact Mass368.16
IUPAC Name2-fluoro-4-methyl-N-[(1R,5R,6S,7R)-7-piperidin-1-yl-2-oxabicyclo[3.2.0]heptan-6-yl]benzenesulfonamide
SMILESCc1ccc(S(=O)(=O)N[C@H]2[C@H]3CCO[C@H]3[C@@H]2N2CCCCC2)c(F)c1
InChIInChI=1S/C18H25FN2O3S/c1-12-5-6-15(14(19)11-12)25(22,23)20-16-13-7-10-24-18(13)17(16)21-8-3-2-4-9-21/h5-6,11,13,16-18,20H,2-4,7-10H2,1H3/t13-,16+,17-,18-/m1/s1
InChIKeyVALVMSGJOONKLL-BVPBIZIASA-N
XLogP2.05
TPSA58.64 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500368.47
LogP ≤ 52.05
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Analyze 2-fluoro-4-methyl-N-[(1R,5R,6S,7R)-7-piperidin-1-yl-2-oxabicyclo[3.2.0]heptan-6-yl]benzenesulfonamide with MolForge

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Launch Full Analysis

Related Compounds

N-[rac-7-(dimethylamino)-2-oxabicyclo[3.2.0]hept-6-yl]-2,4,5-trifluorobenzenesulfonamide
CID 91784040
(2R)-8-(3-fluoro-4-methylphenyl)sulfonyl-2-[(4-methylpiperazin-1-yl)methyl]-1-oxa-8-azaspiro[4.5]decane
CID 164638813
3-fluoro-4-methyl-N-(4-methyl-2-morpholin-4-ylpentyl)benzenesulfonamide
CID 46457662
N-[1-(oxolan-2-yl)ethyl]-4-[4-(trifluoromethyl)phenyl]sulfonylpiperazine-1-carboxamide
CID 46594176
2-Fluoro-N-[2-(4-isopropylmorpholin-2-YL)ethyl]-4-methylbenzenesulfonamide
CID 56755198
N-(6-amino-2-oxabicyclo[3.2.0]heptan-7-yl)-3-fluoro-4-methylbenzenesulfonamide
CID 66194992
N-(6-amino-2-oxabicyclo[3.2.0]heptan-7-yl)-5-fluoro-2-methylbenzenesulfonamide
CID 66196342
N-(6-amino-2-oxabicyclo[3.2.0]heptan-7-yl)-2-fluoro-5-methylbenzenesulfonamide
CID 66196530
N-(6-amino-2-oxabicyclo[3.2.0]heptan-7-yl)-4-fluoro-2-methylbenzenesulfonamide
CID 66196916
N-(7-amino-2-oxabicyclo[4.2.0]octan-8-yl)-3-fluoro-4-methylbenzenesulfonamide
CID 66211738
N-[rac-(1R,5R,6S,7R)-6-amino-2-oxabicyclo[3.2.0]hept-7-yl]-5-fluoro-2-methylbenzenesulfonamide
CID 91769496
1-(2,4-difluorophenyl)-N-[(1R*,5R*,6S*,7R*)-7-pyrrolidin-1-yl-2-oxabicyclo[3.2.0]hept-6-yl]methanesulfonamide
CID 91785824

Frequently Asked Questions

What is the IUPAC name of 2-fluoro-4-methyl-N-[(1R,5R,6S,7R)-7-piperidin-1-yl-2-oxabicyclo[3.2.0]heptan-6-yl]benzenesulfonamide?
The IUPAC name of 2-fluoro-4-methyl-N-[(1R,5R,6S,7R)-7-piperidin-1-yl-2-oxabicyclo[3.2.0]heptan-6-yl]benzenesulfonamide (CID 91794132) is 2-fluoro-4-methyl-N-[(1R,5R,6S,7R)-7-piperidin-1-yl-2-oxabicyclo[3.2.0]heptan-6-yl]benzenesulfonamide.
What is the SMILES notation for 2-fluoro-4-methyl-N-[(1R,5R,6S,7R)-7-piperidin-1-yl-2-oxabicyclo[3.2.0]heptan-6-yl]benzenesulfonamide?
The canonical SMILES for 2-fluoro-4-methyl-N-[(1R,5R,6S,7R)-7-piperidin-1-yl-2-oxabicyclo[3.2.0]heptan-6-yl]benzenesulfonamide is Cc1ccc(S(=O)(=O)N[C@H]2[C@H]3CCO[C@H]3[C@@H]2N2CCCCC2)c(F)c1.
What is the InChIKey of 2-fluoro-4-methyl-N-[(1R,5R,6S,7R)-7-piperidin-1-yl-2-oxabicyclo[3.2.0]heptan-6-yl]benzenesulfonamide?
The InChIKey is VALVMSGJOONKLL-BVPBIZIASA-N. The full InChI is InChI=1S/C18H25FN2O3S/c1-12-5-6-15(14(19)11-12)25(22,23)20-16-13-7-10-24-18(13)17(16)21-8-3-2-4-9-21/h5-6,11,13,16-18,20H,2-4,7-10H2,1H3/t13-,16+,17-,18-/m1/s1.
What are the key properties of 2-fluoro-4-methyl-N-[(1R,5R,6S,7R)-7-piperidin-1-yl-2-oxabicyclo[3.2.0]heptan-6-yl]benzenesulfonamide?
2-fluoro-4-methyl-N-[(1R,5R,6S,7R)-7-piperidin-1-yl-2-oxabicyclo[3.2.0]heptan-6-yl]benzenesulfonamide has a molecular weight of 368.47 g/mol, XLogP of 2.05, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-fluoro-4-methyl-N-[(1R,5R,6S,7R)-7-piperidin-1-yl-2-oxabicyclo[3.2.0]heptan-6-yl]benzenesulfonamide is sourced from PubChem (CID 91794132), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).