3-[4-(2,5-dimethylphenyl)piperazin-1-yl]sulfonyl-N-(2-methylpropyl)thiophene-2-carboxamide

C21H29N3O3S2 — CID 27373993

IUPAC3-[4-(2,5-dimethylphenyl)piperazin-1-yl]sulfonyl-N-(2-methylpropyl)thiophene-2-carboxamide
SMILESCc1ccc(C)c(N2CCN(S(=O)(=O)c3ccsc3C(=O)NCC(C)C)CC2)c1
InChIInChI=1S/C21H29N3O3S2/c1-15(2)14-22-21(25)20-19(7-12-28-20)29(26,27)24-10-8-23(9-11-24)18-13-16(3)5-6-17(18)4/h5-7,12-13,15H,8-11,14H2,1-4H3,(H,22,25)
InChIKeyWBLBLXHDOQDKRJ-UHFFFAOYSA-N
MW435.62 g/mol
LogP3.26
Rot. Bonds6

About 3-[4-(2,5-dimethylphenyl)piperazin-1-yl]sulfonyl-N-(2-methylpropyl)thiophene-2-carboxamide

3-[4-(2,5-dimethylphenyl)piperazin-1-yl]sulfonyl-N-(2-methylpropyl)thiophene-2-carboxamide (PubChem CID 27373993) has the molecular formula C21H29N3O3S2 and a molecular weight of 435.62 g/mol. Its IUPAC name is 3-[4-(2,5-dimethylphenyl)piperazin-1-yl]sulfonyl-N-(2-methylpropyl)thiophene-2-carboxamide.

Molecular Properties

Compound Name3-[4-(2,5-dimethylphenyl)piperazin-1-yl]sulfonyl-N-(2-methylpropyl)thiophene-2-carboxamide
PubChem CID27373993
Molecular FormulaC21H29N3O3S2
Molecular Weight435.62 g/mol
Exact Mass435.17
IUPAC Name3-[4-(2,5-dimethylphenyl)piperazin-1-yl]sulfonyl-N-(2-methylpropyl)thiophene-2-carboxamide
SMILESCc1ccc(C)c(N2CCN(S(=O)(=O)c3ccsc3C(=O)NCC(C)C)CC2)c1
InChIInChI=1S/C21H29N3O3S2/c1-15(2)14-22-21(25)20-19(7-12-28-20)29(26,27)24-10-8-23(9-11-24)18-13-16(3)5-6-17(18)4/h5-7,12-13,15H,8-11,14H2,1-4H3,(H,22,25)
InChIKeyWBLBLXHDOQDKRJ-UHFFFAOYSA-N
XLogP3.26
TPSA69.72 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500435.62
LogP ≤ 53.26
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

3-[4-(2,5-dimethylphenyl)piperazin-1-yl]sulfonyl-N-(furan-2-ylmethyl)thiophene-2-carboxamide
CID 27373996
N-(3,4-difluorophenyl)-3-[4-(2,5-dimethylphenyl)piperazin-1-yl]sulfonylthiophene-2-carboxamide
CID 53076852
N-butyl-3-[4-(3-methylphenyl)piperazin-1-yl]sulfonylthiophene-2-carboxamide
CID 53076901
4-(2,5-dimethylphenyl)-N-(2-methylpropyl)piperazine-1-carboxamide
CID 113104070
N-[2-(methylamino)propyl]-3-pyrrolidin-1-ylsulfonylthiophene-2-carboxamide
CID 120829612
N-[2-(2-methylpropanoylamino)ethyl]-3-pyrrolidin-1-ylsulfonylthiophene-2-carboxamide
CID 32626260
N-[3-(3,5-dimethylpyrazol-1-yl)-2-methylpropyl]-3-pyrrolidin-1-ylsulfonylthiophene-2-carboxamide
CID 47042505
3-[4-(2-chlorophenyl)piperazin-1-yl]sulfonyl-N-(3-methylphenyl)thiophene-2-carboxamide
CID 53076938
4-(2,4-dimethylphenyl)sulfonyl-N-(2-methylpropyl)piperazine-1-carboxamide
CID 27534466
2-[4-(2,5-dimethylphenyl)sulfonylpiperazin-1-yl]-N-(2-methylpropylcarbamoyl)acetamide
CID 8744306
N-(3,4-dimethylphenyl)-3-(4-phenylpiperazin-1-yl)sulfonylthiophene-2-carboxamide
CID 53076832
N-butyl-3-[4-(4-chlorophenyl)piperazin-1-yl]sulfonylthiophene-2-carboxamide
CID 53076889

Frequently Asked Questions

What is the IUPAC name of 3-[4-(2,5-dimethylphenyl)piperazin-1-yl]sulfonyl-N-(2-methylpropyl)thiophene-2-carboxamide?
The IUPAC name of 3-[4-(2,5-dimethylphenyl)piperazin-1-yl]sulfonyl-N-(2-methylpropyl)thiophene-2-carboxamide (CID 27373993) is 3-[4-(2,5-dimethylphenyl)piperazin-1-yl]sulfonyl-N-(2-methylpropyl)thiophene-2-carboxamide.
What is the SMILES notation for 3-[4-(2,5-dimethylphenyl)piperazin-1-yl]sulfonyl-N-(2-methylpropyl)thiophene-2-carboxamide?
The canonical SMILES for 3-[4-(2,5-dimethylphenyl)piperazin-1-yl]sulfonyl-N-(2-methylpropyl)thiophene-2-carboxamide is Cc1ccc(C)c(N2CCN(S(=O)(=O)c3ccsc3C(=O)NCC(C)C)CC2)c1.
What is the InChIKey of 3-[4-(2,5-dimethylphenyl)piperazin-1-yl]sulfonyl-N-(2-methylpropyl)thiophene-2-carboxamide?
The InChIKey is WBLBLXHDOQDKRJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H29N3O3S2/c1-15(2)14-22-21(25)20-19(7-12-28-20)29(26,27)24-10-8-23(9-11-24)18-13-16(3)5-6-17(18)4/h5-7,12-13,15H,8-11,14H2,1-4H3,(H,22,25).
What are the key properties of 3-[4-(2,5-dimethylphenyl)piperazin-1-yl]sulfonyl-N-(2-methylpropyl)thiophene-2-carboxamide?
3-[4-(2,5-dimethylphenyl)piperazin-1-yl]sulfonyl-N-(2-methylpropyl)thiophene-2-carboxamide has a molecular weight of 435.62 g/mol, XLogP of 3.26, 6 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[4-(2,5-dimethylphenyl)piperazin-1-yl]sulfonyl-N-(2-methylpropyl)thiophene-2-carboxamide is sourced from PubChem (CID 27373993), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).