N-[(3S,4S)-3-[[3-(5-chlorothiophen-3-yl)-2-fluorophenyl]methyl]-2-azabicyclo[3.1.1]heptan-4-yl]methanesulfonamide

C18H20ClFN2O2S2 — CID 171803105

IUPACN-[(3S,4S)-3-[[3-(5-chlorothiophen-3-yl)-2-fluorophenyl]methyl]-2-azabicyclo[3.1.1]heptan-4-yl]methanesulfonamide
SMILESCS(=O)(=O)N[C@H]1C2CC(C2)N[C@H]1Cc1cccc(-c2csc(Cl)c2)c1F
InChIInChI=1S/C18H20ClFN2O2S2/c1-26(23,24)22-18-11-5-13(6-11)21-15(18)7-10-3-2-4-14(17(10)20)12-8-16(19)25-9-12/h2-4,8-9,11,13,15,18,21-22H,5-7H2,1H3/t11?,13?,15-,18-/m0/s1
InChIKeyQFEYROMPCNTGPV-ADMMCVQASA-N
MW414.96 g/mol
LogP3.42
Rot. Bonds5

About N-[(3S,4S)-3-[[3-(5-chlorothiophen-3-yl)-2-fluorophenyl]methyl]-2-azabicyclo[3.1.1]heptan-4-yl]methanesulfonamide

N-[(3S,4S)-3-[[3-(5-chlorothiophen-3-yl)-2-fluorophenyl]methyl]-2-azabicyclo[3.1.1]heptan-4-yl]methanesulfonamide (PubChem CID 171803105) has the molecular formula C18H20ClFN2O2S2 and a molecular weight of 414.96 g/mol. Its IUPAC name is N-[(3S,4S)-3-[[3-(5-chlorothiophen-3-yl)-2-fluorophenyl]methyl]-2-azabicyclo[3.1.1]heptan-4-yl]methanesulfonamide.

Molecular Properties

Compound NameN-[(3S,4S)-3-[[3-(5-chlorothiophen-3-yl)-2-fluorophenyl]methyl]-2-azabicyclo[3.1.1]heptan-4-yl]methanesulfonamide
PubChem CID171803105
Molecular FormulaC18H20ClFN2O2S2
Molecular Weight414.96 g/mol
Exact Mass414.06
IUPAC NameN-[(3S,4S)-3-[[3-(5-chlorothiophen-3-yl)-2-fluorophenyl]methyl]-2-azabicyclo[3.1.1]heptan-4-yl]methanesulfonamide
SMILESCS(=O)(=O)N[C@H]1C2CC(C2)N[C@H]1Cc1cccc(-c2csc(Cl)c2)c1F
InChIInChI=1S/C18H20ClFN2O2S2/c1-26(23,24)22-18-11-5-13(6-11)21-15(18)7-10-3-2-4-14(17(10)20)12-8-16(19)25-9-12/h2-4,8-9,11,13,15,18,21-22H,5-7H2,1H3/t11?,13?,15-,18-/m0/s1
InChIKeyQFEYROMPCNTGPV-ADMMCVQASA-N
XLogP3.42
TPSA58.20 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500414.96
LogP ≤ 53.42
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Related Compounds

N-[(3S,4S)-3-[[2-fluoro-3-[3-(trifluoromethoxy)phenyl]phenyl]methyl]-2-azabicyclo[3.1.1]heptan-4-yl]methanesulfonamide
CID 171803041
tert-butyl (3S,4S)-3-[[3-(5-chlorothiophen-3-yl)-2-fluorophenyl]methyl]-4-(methanesulfonamido)-2-azabicyclo[3.1.1]heptane-2-carboxylate
CID 171803005
N-[6-[(2-fluoro-3-phenylphenyl)methyl]-5-azaspiro[2.4]heptan-7-yl]methanesulfonamide
CID 162749698
[[(3S,4S)-2-[(2R)-2-acetyloxypropanoyl]-3-[[3-(5-chlorothiophen-3-yl)-2-fluorophenyl]methyl]-2-azabicyclo[3.1.1]heptan-4-yl]amino]-methyl-oxidosulfanium
CID 174302907
N-[(3S,4R)-5-fluoro-3-[(2-fluoro-3-phenylphenyl)methyl]-2-azabicyclo[3.1.1]heptan-4-yl]ethanesulfonamide
CID 171803058
tert-butyl (3S,4S)-3-[[3-(3,5-difluorophenyl)-2-fluorophenyl]methyl]-4-(methanesulfonamido)-2-azabicyclo[3.1.1]heptane-2-carboxylate
CID 171802919
N-[(2S,3R,4S)-4-fluoro-2-[(2-fluoro-3-phenylphenyl)methyl]pyrrolidin-3-yl]ethanesulfonamide
CID 154617031
[1-[(3S,4S)-3-[(2-fluoro-3-phenylphenyl)methyl]-4-(methanesulfonamido)-2-azabicyclo[3.1.1]heptan-2-yl]-2-methyl-1-oxopropan-2-yl] acetate
CID 177253393
N-[(3S,4S)-3-[[3-(2,3-difluorophenyl)-2-fluorophenyl]methyl]-2-(2-hydroxy-2-methylpropanoyl)-2-azabicyclo[3.1.1]heptan-4-yl]methanesulfonamide
CID 171803083
N-[(1R,3R,4R,5S)-3-[[3-(3,5-difluorophenyl)-2-fluorophenyl]methyl]-2-(1-hydroxycyclobutanecarbonyl)-2-azabicyclo[3.1.0]hexan-4-yl]methanesulfonamide
CID 178179927
N-[(1S,3S,4S,6S)-2-(bicyclo[1.1.1]pentane-1-carbonyl)-3-[[3-(3,5-difluorophenyl)-2-fluorophenyl]methyl]-2-azabicyclo[4.1.0]heptan-4-yl]methanesulfonamide
CID 170553396
N-[4-fluoro-2-[[2-fluoro-3-(3-fluorophenyl)phenyl]methyl]-1-(2-hydroxy-2-methylpropanoyl)pyrrolidin-3-yl]methanesulfonamide
CID 154617503

Frequently Asked Questions

What is the IUPAC name of N-[(3S,4S)-3-[[3-(5-chlorothiophen-3-yl)-2-fluorophenyl]methyl]-2-azabicyclo[3.1.1]heptan-4-yl]methanesulfonamide?
The IUPAC name of N-[(3S,4S)-3-[[3-(5-chlorothiophen-3-yl)-2-fluorophenyl]methyl]-2-azabicyclo[3.1.1]heptan-4-yl]methanesulfonamide (CID 171803105) is N-[(3S,4S)-3-[[3-(5-chlorothiophen-3-yl)-2-fluorophenyl]methyl]-2-azabicyclo[3.1.1]heptan-4-yl]methanesulfonamide.
What is the SMILES notation for N-[(3S,4S)-3-[[3-(5-chlorothiophen-3-yl)-2-fluorophenyl]methyl]-2-azabicyclo[3.1.1]heptan-4-yl]methanesulfonamide?
The canonical SMILES for N-[(3S,4S)-3-[[3-(5-chlorothiophen-3-yl)-2-fluorophenyl]methyl]-2-azabicyclo[3.1.1]heptan-4-yl]methanesulfonamide is CS(=O)(=O)N[C@H]1C2CC(C2)N[C@H]1Cc1cccc(-c2csc(Cl)c2)c1F.
What is the InChIKey of N-[(3S,4S)-3-[[3-(5-chlorothiophen-3-yl)-2-fluorophenyl]methyl]-2-azabicyclo[3.1.1]heptan-4-yl]methanesulfonamide?
The InChIKey is QFEYROMPCNTGPV-ADMMCVQASA-N. The full InChI is InChI=1S/C18H20ClFN2O2S2/c1-26(23,24)22-18-11-5-13(6-11)21-15(18)7-10-3-2-4-14(17(10)20)12-8-16(19)25-9-12/h2-4,8-9,11,13,15,18,21-22H,5-7H2,1H3/t11?,13?,15-,18-/m0/s1.
What are the key properties of N-[(3S,4S)-3-[[3-(5-chlorothiophen-3-yl)-2-fluorophenyl]methyl]-2-azabicyclo[3.1.1]heptan-4-yl]methanesulfonamide?
N-[(3S,4S)-3-[[3-(5-chlorothiophen-3-yl)-2-fluorophenyl]methyl]-2-azabicyclo[3.1.1]heptan-4-yl]methanesulfonamide has a molecular weight of 414.96 g/mol, XLogP of 3.42, 5 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(3S,4S)-3-[[3-(5-chlorothiophen-3-yl)-2-fluorophenyl]methyl]-2-azabicyclo[3.1.1]heptan-4-yl]methanesulfonamide is sourced from PubChem (CID 171803105), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).