N-(1-benzothiophen-3-ylmethyl)-1-(3,4-difluorophenyl)sulfonylpiperidine-4-carboxamide

C21H20F2N2O3S2 — CID 55785759

IUPACN-(1-benzothiophen-3-ylmethyl)-1-(3,4-difluorophenyl)sulfonylpiperidine-4-carboxamide
SMILESO=C(NCc1csc2ccccc12)C1CCN(S(=O)(=O)c2ccc(F)c(F)c2)CC1
InChIInChI=1S/C21H20F2N2O3S2/c22-18-6-5-16(11-19(18)23)30(27,28)25-9-7-14(8-10-25)21(26)24-12-15-13-29-20-4-2-1-3-17(15)20/h1-6,11,13-14H,7-10,12H2,(H,24,26)
InChIKeyLXOOBAWLYPTQAX-UHFFFAOYSA-N
MW450.53 g/mol
LogP3.90
Rot. Bonds5

About N-(1-benzothiophen-3-ylmethyl)-1-(3,4-difluorophenyl)sulfonylpiperidine-4-carboxamide

N-(1-benzothiophen-3-ylmethyl)-1-(3,4-difluorophenyl)sulfonylpiperidine-4-carboxamide (PubChem CID 55785759) has the molecular formula C21H20F2N2O3S2 and a molecular weight of 450.53 g/mol. Its IUPAC name is N-(1-benzothiophen-3-ylmethyl)-1-(3,4-difluorophenyl)sulfonylpiperidine-4-carboxamide.

Molecular Properties

Compound NameN-(1-benzothiophen-3-ylmethyl)-1-(3,4-difluorophenyl)sulfonylpiperidine-4-carboxamide
PubChem CID55785759
Molecular FormulaC21H20F2N2O3S2
Molecular Weight450.53 g/mol
Exact Mass450.09
IUPAC NameN-(1-benzothiophen-3-ylmethyl)-1-(3,4-difluorophenyl)sulfonylpiperidine-4-carboxamide
SMILESO=C(NCc1csc2ccccc12)C1CCN(S(=O)(=O)c2ccc(F)c(F)c2)CC1
InChIInChI=1S/C21H20F2N2O3S2/c22-18-6-5-16(11-19(18)23)30(27,28)25-9-7-14(8-10-25)21(26)24-12-15-13-29-20-4-2-1-3-17(15)20/h1-6,11,13-14H,7-10,12H2,(H,24,26)
InChIKeyLXOOBAWLYPTQAX-UHFFFAOYSA-N
XLogP3.90
TPSA66.48 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500450.53
LogP ≤ 53.90
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

N-(1-benzothiophen-3-ylmethyl)-1-(4-propan-2-ylphenyl)sulfonylpiperidine-4-carboxamide
CID 55785774
1-(3,4-difluorophenyl)sulfonyl-N-(pyridin-2-ylmethyl)piperidine-4-carboxamide
CID 35747322
1-(3,4-difluorophenyl)sulfonyl-N-[(4-methyl-1,3-thiazol-2-yl)methyl]piperidine-4-carboxamide
CID 37157499
1-(3,4-difluorophenyl)sulfonyl-N-(2-methylpropyl)piperidine-4-carboxamide
CID 51159101
1-(3,4-difluorophenyl)sulfonyl-N-(3-methylbutyl)piperidine-4-carboxamide
CID 26253343
1-(3,4-difluorophenyl)sulfonyl-N-(3-methyl-2-phenylbutyl)piperidine-4-carboxamide
CID 55675373
1-(3,4-difluorophenyl)sulfonyl-N-[2-(4-phenylpiperazin-1-yl)ethyl]piperidine-4-carboxamide
CID 46410411
N-(4-anilinophenyl)-1-(3,4-difluorophenyl)sulfonylpiperidine-4-carboxamide
CID 46554409
1-(4-cyanophenyl)sulfonyl-N-[(2-fluorophenyl)methyl]piperidine-4-carboxamide
CID 9087861
1-(4-chlorophenyl)sulfonyl-N-[(4-fluorophenyl)methyl]piperidine-4-carboxamide
CID 2668514
N-[(2-chlorophenyl)methyl]-1-[4-chloro-3-(trifluoromethyl)phenyl]sulfonylpiperidine-4-carboxamide
CID 26363632
N-[(4-bromothiophen-2-yl)methyl]-1-(4-fluorophenyl)sulfonylpiperidine-4-carboxamide
CID 55802223

Frequently Asked Questions

What is the IUPAC name of N-(1-benzothiophen-3-ylmethyl)-1-(3,4-difluorophenyl)sulfonylpiperidine-4-carboxamide?
The IUPAC name of N-(1-benzothiophen-3-ylmethyl)-1-(3,4-difluorophenyl)sulfonylpiperidine-4-carboxamide (CID 55785759) is N-(1-benzothiophen-3-ylmethyl)-1-(3,4-difluorophenyl)sulfonylpiperidine-4-carboxamide.
What is the SMILES notation for N-(1-benzothiophen-3-ylmethyl)-1-(3,4-difluorophenyl)sulfonylpiperidine-4-carboxamide?
The canonical SMILES for N-(1-benzothiophen-3-ylmethyl)-1-(3,4-difluorophenyl)sulfonylpiperidine-4-carboxamide is O=C(NCc1csc2ccccc12)C1CCN(S(=O)(=O)c2ccc(F)c(F)c2)CC1.
What is the InChIKey of N-(1-benzothiophen-3-ylmethyl)-1-(3,4-difluorophenyl)sulfonylpiperidine-4-carboxamide?
The InChIKey is LXOOBAWLYPTQAX-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H20F2N2O3S2/c22-18-6-5-16(11-19(18)23)30(27,28)25-9-7-14(8-10-25)21(26)24-12-15-13-29-20-4-2-1-3-17(15)20/h1-6,11,13-14H,7-10,12H2,(H,24,26).
What are the key properties of N-(1-benzothiophen-3-ylmethyl)-1-(3,4-difluorophenyl)sulfonylpiperidine-4-carboxamide?
N-(1-benzothiophen-3-ylmethyl)-1-(3,4-difluorophenyl)sulfonylpiperidine-4-carboxamide has a molecular weight of 450.53 g/mol, XLogP of 3.90, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-(1-benzothiophen-3-ylmethyl)-1-(3,4-difluorophenyl)sulfonylpiperidine-4-carboxamide is sourced from PubChem (CID 55785759), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).