N-[4-(4-methylpiperidin-1-yl)sulfonylphenyl]-2,3-dihydro-1-benzothiophene-2-carboxamide

C21H24N2O3S2 — CID 42931163

IUPACN-[4-(4-methylpiperidin-1-yl)sulfonylphenyl]-2,3-dihydro-1-benzothiophene-2-carboxamide
SMILESCC1CCN(S(=O)(=O)c2ccc(NC(=O)C3Cc4ccccc4S3)cc2)CC1
InChIInChI=1S/C21H24N2O3S2/c1-15-10-12-23(13-11-15)28(25,26)18-8-6-17(7-9-18)22-21(24)20-14-16-4-2-3-5-19(16)27-20/h2-9,15,20H,10-14H2,1H3,(H,22,24)
InChIKeyNQWIAOYAQMCCJO-UHFFFAOYSA-N
MW416.57 g/mol
LogP3.76
Rot. Bonds4

About N-[4-(4-methylpiperidin-1-yl)sulfonylphenyl]-2,3-dihydro-1-benzothiophene-2-carboxamide

N-[4-(4-methylpiperidin-1-yl)sulfonylphenyl]-2,3-dihydro-1-benzothiophene-2-carboxamide (PubChem CID 42931163) has the molecular formula C21H24N2O3S2 and a molecular weight of 416.57 g/mol. Its IUPAC name is N-[4-(4-methylpiperidin-1-yl)sulfonylphenyl]-2,3-dihydro-1-benzothiophene-2-carboxamide.

Molecular Properties

Compound NameN-[4-(4-methylpiperidin-1-yl)sulfonylphenyl]-2,3-dihydro-1-benzothiophene-2-carboxamide
PubChem CID42931163
Molecular FormulaC21H24N2O3S2
Molecular Weight416.57 g/mol
Exact Mass416.12
IUPAC NameN-[4-(4-methylpiperidin-1-yl)sulfonylphenyl]-2,3-dihydro-1-benzothiophene-2-carboxamide
SMILESCC1CCN(S(=O)(=O)c2ccc(NC(=O)C3Cc4ccccc4S3)cc2)CC1
InChIInChI=1S/C21H24N2O3S2/c1-15-10-12-23(13-11-15)28(25,26)18-8-6-17(7-9-18)22-21(24)20-14-16-4-2-3-5-19(16)27-20/h2-9,15,20H,10-14H2,1H3,(H,22,24)
InChIKeyNQWIAOYAQMCCJO-UHFFFAOYSA-N
XLogP3.76
TPSA66.48 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500416.57
LogP ≤ 53.76
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

N-(4-pyrrolidin-1-ylsulfonylphenyl)-2,3-dihydro-1-benzothiophene-2-carboxamide
CID 24592593
N-(4-acetamidophenyl)-2,3-dihydro-1-benzothiophene-2-carboxamide
CID 51309078
N-[1-(4-methoxyphenyl)sulfonylpiperidin-4-yl]-2,3-dihydro-1-benzothiophene-2-carboxamide
CID 24611989
N-[4-(2-methylpropanoylamino)phenyl]-2,3-dihydro-1-benzothiophene-2-carboxamide
CID 51313014
(1S)-2-[[4-(4-methylpiperidin-1-yl)sulfonylphenyl]carbamoyl]cyclohexane-1-carboxylic acid
CID 46738317
N-[4-(4-methylpiperidin-1-yl)sulfonylphenyl]-1-(thiophene-2-carbonyl)piperidine-4-carboxamide
CID 17224174
N-[4-(4-methylpiperidin-1-yl)sulfonylphenyl]pyridine-2-carboxamide
CID 26187503
2-bromo-N-[4-(4-methylpiperidin-1-yl)sulfonylphenyl]benzamide
CID 1186574
N-[4-(chloromethyl)phenyl]-2,3-dihydro-1-benzothiophene-2-carboxamide
CID 114299762
N,N'-bis[4-(4-methylpiperidin-1-yl)sulfonylphenyl]hexanediamide
CID 5172520
(2S)-N-(4-methylcyclohexyl)-2,3-dihydro-1-benzothiophene-2-carboxamide
CID 51616605
(2S)-N-[3-(dimethylsulfamoyl)phenyl]-2,3-dihydro-1-benzothiophene-2-carboxamide
CID 26002873

Frequently Asked Questions

What is the IUPAC name of N-[4-(4-methylpiperidin-1-yl)sulfonylphenyl]-2,3-dihydro-1-benzothiophene-2-carboxamide?
The IUPAC name of N-[4-(4-methylpiperidin-1-yl)sulfonylphenyl]-2,3-dihydro-1-benzothiophene-2-carboxamide (CID 42931163) is N-[4-(4-methylpiperidin-1-yl)sulfonylphenyl]-2,3-dihydro-1-benzothiophene-2-carboxamide.
What is the SMILES notation for N-[4-(4-methylpiperidin-1-yl)sulfonylphenyl]-2,3-dihydro-1-benzothiophene-2-carboxamide?
The canonical SMILES for N-[4-(4-methylpiperidin-1-yl)sulfonylphenyl]-2,3-dihydro-1-benzothiophene-2-carboxamide is CC1CCN(S(=O)(=O)c2ccc(NC(=O)C3Cc4ccccc4S3)cc2)CC1.
What is the InChIKey of N-[4-(4-methylpiperidin-1-yl)sulfonylphenyl]-2,3-dihydro-1-benzothiophene-2-carboxamide?
The InChIKey is NQWIAOYAQMCCJO-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H24N2O3S2/c1-15-10-12-23(13-11-15)28(25,26)18-8-6-17(7-9-18)22-21(24)20-14-16-4-2-3-5-19(16)27-20/h2-9,15,20H,10-14H2,1H3,(H,22,24).
What are the key properties of N-[4-(4-methylpiperidin-1-yl)sulfonylphenyl]-2,3-dihydro-1-benzothiophene-2-carboxamide?
N-[4-(4-methylpiperidin-1-yl)sulfonylphenyl]-2,3-dihydro-1-benzothiophene-2-carboxamide has a molecular weight of 416.57 g/mol, XLogP of 3.76, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-[4-(4-methylpiperidin-1-yl)sulfonylphenyl]-2,3-dihydro-1-benzothiophene-2-carboxamide is sourced from PubChem (CID 42931163), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).