5-[3-chloro-2-[2-(2-methoxyethyl)piperidin-1-yl]anilino]sulfanyl-N,N-dimethylthiophene-2-sulfonamide

C20H28ClN3O3S3 — CID 163241487

IUPAC5-[3-chloro-2-[2-(2-methoxyethyl)piperidin-1-yl]anilino]sulfanyl-N,N-dimethylthiophene-2-sulfonamide
SMILESCOCCC1CCCCN1c1c(Cl)cccc1NSc1ccc(S(=O)(=O)N(C)C)s1
InChIInChI=1S/C20H28ClN3O3S3/c1-23(2)30(25,26)19-11-10-18(28-19)29-22-17-9-6-8-16(21)20(17)24-13-5-4-7-15(24)12-14-27-3/h6,8-11,15,22H,4-5,7,12-14H2,1-3H3
InChIKeyASKOLBLXBOSWJA-UHFFFAOYSA-N
MW490.12 g/mol
LogP5.17
Rot. Bonds9

About 5-[3-chloro-2-[2-(2-methoxyethyl)piperidin-1-yl]anilino]sulfanyl-N,N-dimethylthiophene-2-sulfonamide

5-[3-chloro-2-[2-(2-methoxyethyl)piperidin-1-yl]anilino]sulfanyl-N,N-dimethylthiophene-2-sulfonamide (PubChem CID 163241487) has the molecular formula C20H28ClN3O3S3 and a molecular weight of 490.12 g/mol. Its IUPAC name is 5-[3-chloro-2-[2-(2-methoxyethyl)piperidin-1-yl]anilino]sulfanyl-N,N-dimethylthiophene-2-sulfonamide.

Molecular Properties

Compound Name5-[3-chloro-2-[2-(2-methoxyethyl)piperidin-1-yl]anilino]sulfanyl-N,N-dimethylthiophene-2-sulfonamide
PubChem CID163241487
Molecular FormulaC20H28ClN3O3S3
Molecular Weight490.12 g/mol
Exact Mass489.10
IUPAC Name5-[3-chloro-2-[2-(2-methoxyethyl)piperidin-1-yl]anilino]sulfanyl-N,N-dimethylthiophene-2-sulfonamide
SMILESCOCCC1CCCCN1c1c(Cl)cccc1NSc1ccc(S(=O)(=O)N(C)C)s1
InChIInChI=1S/C20H28ClN3O3S3/c1-23(2)30(25,26)19-11-10-18(28-19)29-22-17-9-6-8-16(21)20(17)24-13-5-4-7-15(24)12-14-27-3/h6,8-11,15,22H,4-5,7,12-14H2,1-3H3
InChIKeyASKOLBLXBOSWJA-UHFFFAOYSA-N
XLogP5.17
TPSA61.88 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds9
Heavy Atoms30
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500490.12
LogP ≤ 55.17
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'sulphur_nitrogen_single_bond', 'substructure': 'N/A'}

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Related Compounds

5-[3-chloro-2-[cyclohexyl(methyl)amino]anilino]sulfanyl-N,N-dimethylthiophene-2-sulfonamide
CID 163241551
3-chloro-2-[2-(2-methoxyethyl)piperidin-1-yl]aniline
CID 163241524
5-N-[2-(9-azabicyclo[3.3.1]nonan-9-yl)-3-chlorophenyl]-2-N,2-N-dimethylthiophene-2,5-disulfonamide
CID 175714150
2-N,2-N-dimethyl-5-N-[2-[2-(2-morpholin-4-ylethyl)piperidin-1-yl]phenyl]thiophene-2,5-disulfonamide
CID 175714172
1-(2-chloro-6-nitrophenyl)-2-(methoxymethyl)piperidine
CID 163241518
1-[1-[2-chloro-6-(chloromethyl)phenyl]pyrrolidin-2-yl]-N,N-dimethylmethanamine
CID 114067818
(2R)-2-(3-methoxypropyl)-N,N-dimethylpiperidine-1-sulfonamide
CID 164640382
2-[2-(chloromethyl)piperidin-1-yl]-N,N-dimethylbenzenesulfonamide
CID 63392117
[1-[2-chloro-6-(ethylaminomethyl)phenyl]pyrrolidin-2-yl]methanol
CID 114068349
methyl 2-chloro-6-[[(2S)-2-(hydroxymethyl)pyrrolidine-1-carbonyl]amino]benzoate
CID 126816599
5-N-[2-(3-cyclobutylpyrrolidin-1-yl)-3-methylphenyl]-2-N,2-N-dimethylthiophene-2,5-disulfonamide
CID 163241417
(2-chloro-6-fluorophenyl)-[2-(methoxymethyl)pyrrolidin-1-yl]methanone
CID 110866905

Frequently Asked Questions

What is the IUPAC name of 5-[3-chloro-2-[2-(2-methoxyethyl)piperidin-1-yl]anilino]sulfanyl-N,N-dimethylthiophene-2-sulfonamide?
The IUPAC name of 5-[3-chloro-2-[2-(2-methoxyethyl)piperidin-1-yl]anilino]sulfanyl-N,N-dimethylthiophene-2-sulfonamide (CID 163241487) is 5-[3-chloro-2-[2-(2-methoxyethyl)piperidin-1-yl]anilino]sulfanyl-N,N-dimethylthiophene-2-sulfonamide.
What is the SMILES notation for 5-[3-chloro-2-[2-(2-methoxyethyl)piperidin-1-yl]anilino]sulfanyl-N,N-dimethylthiophene-2-sulfonamide?
The canonical SMILES for 5-[3-chloro-2-[2-(2-methoxyethyl)piperidin-1-yl]anilino]sulfanyl-N,N-dimethylthiophene-2-sulfonamide is COCCC1CCCCN1c1c(Cl)cccc1NSc1ccc(S(=O)(=O)N(C)C)s1.
What is the InChIKey of 5-[3-chloro-2-[2-(2-methoxyethyl)piperidin-1-yl]anilino]sulfanyl-N,N-dimethylthiophene-2-sulfonamide?
The InChIKey is ASKOLBLXBOSWJA-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H28ClN3O3S3/c1-23(2)30(25,26)19-11-10-18(28-19)29-22-17-9-6-8-16(21)20(17)24-13-5-4-7-15(24)12-14-27-3/h6,8-11,15,22H,4-5,7,12-14H2,1-3H3.
What are the key properties of 5-[3-chloro-2-[2-(2-methoxyethyl)piperidin-1-yl]anilino]sulfanyl-N,N-dimethylthiophene-2-sulfonamide?
5-[3-chloro-2-[2-(2-methoxyethyl)piperidin-1-yl]anilino]sulfanyl-N,N-dimethylthiophene-2-sulfonamide has a molecular weight of 490.12 g/mol, XLogP of 5.17, 9 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[3-chloro-2-[2-(2-methoxyethyl)piperidin-1-yl]anilino]sulfanyl-N,N-dimethylthiophene-2-sulfonamide is sourced from PubChem (CID 163241487), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).