N-[2-(3-fluoro-4-methylbenzoyl)-2-azabicyclo[2.2.1]heptan-5-yl]thiophene-2-sulfonamide

C18H19FN2O3S2 — CID 156602272

IUPACN-[2-(3-fluoro-4-methylbenzoyl)-2-azabicyclo[2.2.1]heptan-5-yl]thiophene-2-sulfonamide
SMILESCc1ccc(C(=O)N2CC3CC2CC3NS(=O)(=O)c2cccs2)cc1F
InChIInChI=1S/C18H19FN2O3S2/c1-11-4-5-12(8-15(11)19)18(22)21-10-13-7-14(21)9-16(13)20-26(23,24)17-3-2-6-25-17/h2-6,8,13-14,16,20H,7,9-10H2,1H3
InChIKeyVVOQJVJCRIKENP-UHFFFAOYSA-N
MW394.49 g/mol
LogP2.78
Rot. Bonds4

About N-[2-(3-fluoro-4-methylbenzoyl)-2-azabicyclo[2.2.1]heptan-5-yl]thiophene-2-sulfonamide

N-[2-(3-fluoro-4-methylbenzoyl)-2-azabicyclo[2.2.1]heptan-5-yl]thiophene-2-sulfonamide (PubChem CID 156602272) has the molecular formula C18H19FN2O3S2 and a molecular weight of 394.49 g/mol. Its IUPAC name is N-[2-(3-fluoro-4-methylbenzoyl)-2-azabicyclo[2.2.1]heptan-5-yl]thiophene-2-sulfonamide.

Molecular Properties

Compound NameN-[2-(3-fluoro-4-methylbenzoyl)-2-azabicyclo[2.2.1]heptan-5-yl]thiophene-2-sulfonamide
PubChem CID156602272
Molecular FormulaC18H19FN2O3S2
Molecular Weight394.49 g/mol
Exact Mass394.08
IUPAC NameN-[2-(3-fluoro-4-methylbenzoyl)-2-azabicyclo[2.2.1]heptan-5-yl]thiophene-2-sulfonamide
SMILESCc1ccc(C(=O)N2CC3CC2CC3NS(=O)(=O)c2cccs2)cc1F
InChIInChI=1S/C18H19FN2O3S2/c1-11-4-5-12(8-15(11)19)18(22)21-10-13-7-14(21)9-16(13)20-26(23,24)17-3-2-6-25-17/h2-6,8,13-14,16,20H,7,9-10H2,1H3
InChIKeyVVOQJVJCRIKENP-UHFFFAOYSA-N
XLogP2.78
TPSA66.48 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500394.49
LogP ≤ 52.78
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

N-(1,1-dioxothiolan-3-yl)-4-methyl-N-[(3-methylthiophen-2-yl)methyl]benzamide
CID 2991517
3-(diethylsulfamoyl)-N-(1-pyrrolidin-1-yl-1-thiophen-2-ylpropan-2-yl)benzamide
CID 5105832
3-fluoro-N-[(1-thiophen-2-ylsulfonylpyrrolidin-2-yl)methyl]benzamide
CID 18574881
4-(pyrrolidin-1-ylsulfonyl)-N-(thiophen-2-ylmethyl)-5-p-tolylthiophene-2-carboxamide
CID 49779985
[4-(Methylsulfonylmethyl)phenyl]-(2-thiophen-2-ylpyrrolidin-1-yl)methanone
CID 16294541
4-fluoro-N-((1-(thiophen-2-ylsulfonyl)pyrrolidin-2-yl)methyl)benzamide
CID 18574880
3-(4-Methyl-piperidine-1-sulfonyl)-N-thiophen-2-ylmethyl-benzamide
CID 653928
N-(1,1-dioxidotetrahydrothiophen-3-yl)-4-fluoro-N-(thiophen-2-ylmethyl)benzamide
CID 3292966
N-(1,1-dioxidotetrahydrothiophen-3-yl)-2-fluoro-N-(thiophen-2-ylmethyl)benzamide
CID 3970960
N-(1,1-dioxidotetrahydrothiophen-3-yl)-4-methyl-N-(thiophen-2-ylmethyl)benzamide
CID 3990030
N-(2-fluorobenzyl)-3-{1-[(3-methyl-2-thienyl)sulfonyl]piperidin-3-yl}propanamide
CID 16187963
N-[1-(4-sulfamoylphenyl)ethyl]-1-(2-thenoyl)isonipecotamide
CID 16321282

Frequently Asked Questions

What is the IUPAC name of N-[2-(3-fluoro-4-methylbenzoyl)-2-azabicyclo[2.2.1]heptan-5-yl]thiophene-2-sulfonamide?
The IUPAC name of N-[2-(3-fluoro-4-methylbenzoyl)-2-azabicyclo[2.2.1]heptan-5-yl]thiophene-2-sulfonamide (CID 156602272) is N-[2-(3-fluoro-4-methylbenzoyl)-2-azabicyclo[2.2.1]heptan-5-yl]thiophene-2-sulfonamide.
What is the SMILES notation for N-[2-(3-fluoro-4-methylbenzoyl)-2-azabicyclo[2.2.1]heptan-5-yl]thiophene-2-sulfonamide?
The canonical SMILES for N-[2-(3-fluoro-4-methylbenzoyl)-2-azabicyclo[2.2.1]heptan-5-yl]thiophene-2-sulfonamide is Cc1ccc(C(=O)N2CC3CC2CC3NS(=O)(=O)c2cccs2)cc1F.
What is the InChIKey of N-[2-(3-fluoro-4-methylbenzoyl)-2-azabicyclo[2.2.1]heptan-5-yl]thiophene-2-sulfonamide?
The InChIKey is VVOQJVJCRIKENP-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H19FN2O3S2/c1-11-4-5-12(8-15(11)19)18(22)21-10-13-7-14(21)9-16(13)20-26(23,24)17-3-2-6-25-17/h2-6,8,13-14,16,20H,7,9-10H2,1H3.
What are the key properties of N-[2-(3-fluoro-4-methylbenzoyl)-2-azabicyclo[2.2.1]heptan-5-yl]thiophene-2-sulfonamide?
N-[2-(3-fluoro-4-methylbenzoyl)-2-azabicyclo[2.2.1]heptan-5-yl]thiophene-2-sulfonamide has a molecular weight of 394.49 g/mol, XLogP of 2.78, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-[2-(3-fluoro-4-methylbenzoyl)-2-azabicyclo[2.2.1]heptan-5-yl]thiophene-2-sulfonamide is sourced from PubChem (CID 156602272), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).