N-[1-(4-fluoro-3-methyl-1-benzothiophene-2-carbonyl)piperidin-4-yl]propane-1-sulfonamide

C18H23FN2O3S2 — CID 34351330

IUPACN-[1-(4-fluoro-3-methyl-1-benzothiophene-2-carbonyl)piperidin-4-yl]propane-1-sulfonamide
SMILESCCCS(=O)(=O)NC1CCN(C(=O)c2sc3cccc(F)c3c2C)CC1
InChIInChI=1S/C18H23FN2O3S2/c1-3-11-26(23,24)20-13-7-9-21(10-8-13)18(22)17-12(2)16-14(19)5-4-6-15(16)25-17/h4-6,13,20H,3,7-11H2,1-2H3
InChIKeyMDVFQXKYEKVKTO-UHFFFAOYSA-N
MW398.53 g/mol
LogP3.28
Rot. Bonds5

About N-[1-(4-fluoro-3-methyl-1-benzothiophene-2-carbonyl)piperidin-4-yl]propane-1-sulfonamide

N-[1-(4-fluoro-3-methyl-1-benzothiophene-2-carbonyl)piperidin-4-yl]propane-1-sulfonamide (PubChem CID 34351330) has the molecular formula C18H23FN2O3S2 and a molecular weight of 398.53 g/mol. Its IUPAC name is N-[1-(4-fluoro-3-methyl-1-benzothiophene-2-carbonyl)piperidin-4-yl]propane-1-sulfonamide.

Molecular Properties

Compound NameN-[1-(4-fluoro-3-methyl-1-benzothiophene-2-carbonyl)piperidin-4-yl]propane-1-sulfonamide
PubChem CID34351330
Molecular FormulaC18H23FN2O3S2
Molecular Weight398.53 g/mol
Exact Mass398.11
IUPAC NameN-[1-(4-fluoro-3-methyl-1-benzothiophene-2-carbonyl)piperidin-4-yl]propane-1-sulfonamide
SMILESCCCS(=O)(=O)NC1CCN(C(=O)c2sc3cccc(F)c3c2C)CC1
InChIInChI=1S/C18H23FN2O3S2/c1-3-11-26(23,24)20-13-7-9-21(10-8-13)18(22)17-12(2)16-14(19)5-4-6-15(16)25-17/h4-6,13,20H,3,7-11H2,1-2H3
InChIKeyMDVFQXKYEKVKTO-UHFFFAOYSA-N
XLogP3.28
TPSA66.48 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500398.53
LogP ≤ 53.28
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

N-[1-(2-fluorobenzoyl)piperidin-4-yl]propane-1-sulfonamide
CID 38820857
(4-fluoro-3-methyl-1-benzothiophen-2-yl)-piperidin-1-ylmethanone
CID 35809689
azepan-1-yl-(4-fluoro-3-methyl-1-benzothiophen-2-yl)methanone
CID 36675871
6-(4-fluoro-3-methyl-1-benzothiophene-2-carbonyl)-6-azaspiro[2.5]octane-2-carboxylic acid
CID 119175443
N-[1-[1-(2-fluorophenyl)-5-pyrrol-1-ylpyrazole-4-carbonyl]piperidin-4-yl]propane-1-sulfonamide
CID 34353910
N-cyclopentyl-4-fluoro-3-methyl-1-benzothiophene-2-carboxamide
CID 26721964
N-[1-(2-aminobenzoyl)piperidin-4-yl]propane-1-sulfonamide
CID 119944714
N-(2-fluorophenyl)-3-(propylsulfonylamino)pyrrolidine-1-carboxamide
CID 51108800
(4-fluoro-3-methyl-1-benzothiophen-2-yl)-[2-(hydroxymethyl)-3-methylpyrrolidin-1-yl]methanone
CID 102785785
(4-benzyl-1,4-diazepan-1-yl)-(4-fluoro-3-methyl-1-benzothiophen-2-yl)methanone
CID 55461375
(2S)-1-(4-fluoro-3-methyl-1-benzothiophene-2-carbonyl)pyrrolidine-2-carboxylic acid
CID 61136212
1-(4-fluoro-3-methyl-1-benzothiophene-2-carbonyl)pyrrolidine-2-carboxylic acid
CID 43355489

Frequently Asked Questions

What is the IUPAC name of N-[1-(4-fluoro-3-methyl-1-benzothiophene-2-carbonyl)piperidin-4-yl]propane-1-sulfonamide?
The IUPAC name of N-[1-(4-fluoro-3-methyl-1-benzothiophene-2-carbonyl)piperidin-4-yl]propane-1-sulfonamide (CID 34351330) is N-[1-(4-fluoro-3-methyl-1-benzothiophene-2-carbonyl)piperidin-4-yl]propane-1-sulfonamide.
What is the SMILES notation for N-[1-(4-fluoro-3-methyl-1-benzothiophene-2-carbonyl)piperidin-4-yl]propane-1-sulfonamide?
The canonical SMILES for N-[1-(4-fluoro-3-methyl-1-benzothiophene-2-carbonyl)piperidin-4-yl]propane-1-sulfonamide is CCCS(=O)(=O)NC1CCN(C(=O)c2sc3cccc(F)c3c2C)CC1.
What is the InChIKey of N-[1-(4-fluoro-3-methyl-1-benzothiophene-2-carbonyl)piperidin-4-yl]propane-1-sulfonamide?
The InChIKey is MDVFQXKYEKVKTO-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H23FN2O3S2/c1-3-11-26(23,24)20-13-7-9-21(10-8-13)18(22)17-12(2)16-14(19)5-4-6-15(16)25-17/h4-6,13,20H,3,7-11H2,1-2H3.
What are the key properties of N-[1-(4-fluoro-3-methyl-1-benzothiophene-2-carbonyl)piperidin-4-yl]propane-1-sulfonamide?
N-[1-(4-fluoro-3-methyl-1-benzothiophene-2-carbonyl)piperidin-4-yl]propane-1-sulfonamide has a molecular weight of 398.53 g/mol, XLogP of 3.28, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-[1-(4-fluoro-3-methyl-1-benzothiophene-2-carbonyl)piperidin-4-yl]propane-1-sulfonamide is sourced from PubChem (CID 34351330), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).