N-(2,3-dihydro-1,4-benzodioxin-6-yl)-3-(4-phenylpiperazin-1-yl)sulfonylthiophene-2-carboxamide

C23H23N3O5S2 — CID 53076837

IUPACN-(2,3-dihydro-1,4-benzodioxin-6-yl)-3-(4-phenylpiperazin-1-yl)sulfonylthiophene-2-carboxamide
SMILESO=C(Nc1ccc2c(c1)OCCO2)c1sccc1S(=O)(=O)N1CCN(c2ccccc2)CC1
InChIInChI=1S/C23H23N3O5S2/c27-23(24-17-6-7-19-20(16-17)31-14-13-30-19)22-21(8-15-32-22)33(28,29)26-11-9-25(10-12-26)18-4-2-1-3-5-18/h1-8,15-16H,9-14H2,(H,24,27)
InChIKeyQUHMMPARCQAQQC-UHFFFAOYSA-N
MW485.59 g/mol
LogP3.28
Rot. Bonds5

About N-(2,3-dihydro-1,4-benzodioxin-6-yl)-3-(4-phenylpiperazin-1-yl)sulfonylthiophene-2-carboxamide

N-(2,3-dihydro-1,4-benzodioxin-6-yl)-3-(4-phenylpiperazin-1-yl)sulfonylthiophene-2-carboxamide (PubChem CID 53076837) has the molecular formula C23H23N3O5S2 and a molecular weight of 485.59 g/mol. Its IUPAC name is N-(2,3-dihydro-1,4-benzodioxin-6-yl)-3-(4-phenylpiperazin-1-yl)sulfonylthiophene-2-carboxamide.

Molecular Properties

Compound NameN-(2,3-dihydro-1,4-benzodioxin-6-yl)-3-(4-phenylpiperazin-1-yl)sulfonylthiophene-2-carboxamide
PubChem CID53076837
Molecular FormulaC23H23N3O5S2
Molecular Weight485.59 g/mol
Exact Mass485.11
IUPAC NameN-(2,3-dihydro-1,4-benzodioxin-6-yl)-3-(4-phenylpiperazin-1-yl)sulfonylthiophene-2-carboxamide
SMILESO=C(Nc1ccc2c(c1)OCCO2)c1sccc1S(=O)(=O)N1CCN(c2ccccc2)CC1
InChIInChI=1S/C23H23N3O5S2/c27-23(24-17-6-7-19-20(16-17)31-14-13-30-19)22-21(8-15-32-22)33(28,29)26-11-9-25(10-12-26)18-4-2-1-3-5-18/h1-8,15-16H,9-14H2,(H,24,27)
InChIKeyQUHMMPARCQAQQC-UHFFFAOYSA-N
XLogP3.28
TPSA88.18 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500485.59
LogP ≤ 53.28
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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Related Compounds

N-(3,4-dimethylphenyl)-3-(4-phenylpiperazin-1-yl)sulfonylthiophene-2-carboxamide
CID 53076832
N-(3,4-dimethoxyphenyl)-3-(4-phenylpiperazin-1-yl)sulfonylthiophene-2-carboxamide
CID 27375353
N-(3-cyanophenyl)-3-(4-phenylpiperazin-1-yl)sulfonylthiophene-2-carboxamide
CID 53076838
N-cyclooctyl-3-(4-phenylpiperazin-1-yl)sulfonylthiophene-2-carboxamide
CID 27375055
methyl 4-[[3-[4-(3-methylphenyl)piperazin-1-yl]sulfonylthiophene-2-carbonyl]amino]benzoate
CID 50928521
3-[4-(2-chlorophenyl)piperazin-1-yl]sulfonyl-N-(4-ethylphenyl)thiophene-2-carboxamide
CID 53076940
4-chloro-N-(2,3-dihydro-1,4-benzodioxin-6-yl)-3-pyrrolidin-1-ylsulfonylbenzamide
CID 2704617
3-bromo-N-(2,3-dihydro-1,4-benzodioxin-6-yl)thiophene-2-carboxamide
CID 47220492
N-[(4-methylsulfanylphenyl)methyl]-3-(4-phenylpiperazin-1-yl)sulfonylthiophene-2-carboxamide
CID 27374929
3-piperidin-1-ylsulfonyl-N-(4-pyrrolidin-1-ylsulfonylphenyl)thiophene-2-carboxamide
CID 55464525
3-(4-benzylpiperazin-1-yl)sulfonyl-N-(2,3-dihydro-1,4-benzodioxin-6-yl)benzamide
CID 42991798
3-methyl-N-(4-methyl-3-morpholin-4-ylsulfonylphenyl)thiophene-2-carboxamide
CID 25434857

Frequently Asked Questions

What is the IUPAC name of N-(2,3-dihydro-1,4-benzodioxin-6-yl)-3-(4-phenylpiperazin-1-yl)sulfonylthiophene-2-carboxamide?
The IUPAC name of N-(2,3-dihydro-1,4-benzodioxin-6-yl)-3-(4-phenylpiperazin-1-yl)sulfonylthiophene-2-carboxamide (CID 53076837) is N-(2,3-dihydro-1,4-benzodioxin-6-yl)-3-(4-phenylpiperazin-1-yl)sulfonylthiophene-2-carboxamide.
What is the SMILES notation for N-(2,3-dihydro-1,4-benzodioxin-6-yl)-3-(4-phenylpiperazin-1-yl)sulfonylthiophene-2-carboxamide?
The canonical SMILES for N-(2,3-dihydro-1,4-benzodioxin-6-yl)-3-(4-phenylpiperazin-1-yl)sulfonylthiophene-2-carboxamide is O=C(Nc1ccc2c(c1)OCCO2)c1sccc1S(=O)(=O)N1CCN(c2ccccc2)CC1.
What is the InChIKey of N-(2,3-dihydro-1,4-benzodioxin-6-yl)-3-(4-phenylpiperazin-1-yl)sulfonylthiophene-2-carboxamide?
The InChIKey is QUHMMPARCQAQQC-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H23N3O5S2/c27-23(24-17-6-7-19-20(16-17)31-14-13-30-19)22-21(8-15-32-22)33(28,29)26-11-9-25(10-12-26)18-4-2-1-3-5-18/h1-8,15-16H,9-14H2,(H,24,27).
What are the key properties of N-(2,3-dihydro-1,4-benzodioxin-6-yl)-3-(4-phenylpiperazin-1-yl)sulfonylthiophene-2-carboxamide?
N-(2,3-dihydro-1,4-benzodioxin-6-yl)-3-(4-phenylpiperazin-1-yl)sulfonylthiophene-2-carboxamide has a molecular weight of 485.59 g/mol, XLogP of 3.28, 5 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for N-(2,3-dihydro-1,4-benzodioxin-6-yl)-3-(4-phenylpiperazin-1-yl)sulfonylthiophene-2-carboxamide is sourced from PubChem (CID 53076837), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).