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

C22H25N3O4S2 — CID 27373996

IUPAC3-[4-(2,5-dimethylphenyl)piperazin-1-yl]sulfonyl-N-(furan-2-ylmethyl)thiophene-2-carboxamide
SMILESCc1ccc(C)c(N2CCN(S(=O)(=O)c3ccsc3C(=O)NCc3ccco3)CC2)c1
InChIInChI=1S/C22H25N3O4S2/c1-16-5-6-17(2)19(14-16)24-8-10-25(11-9-24)31(27,28)20-7-13-30-21(20)22(26)23-15-18-4-3-12-29-18/h3-7,12-14H,8-11,15H2,1-2H3,(H,23,26)
InChIKeySACBULBTBGOJBM-UHFFFAOYSA-N
MW459.59 g/mol
LogP3.40
Rot. Bonds6

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

3-[4-(2,5-dimethylphenyl)piperazin-1-yl]sulfonyl-N-(furan-2-ylmethyl)thiophene-2-carboxamide (PubChem CID 27373996) has the molecular formula C22H25N3O4S2 and a molecular weight of 459.59 g/mol. Its IUPAC name is 3-[4-(2,5-dimethylphenyl)piperazin-1-yl]sulfonyl-N-(furan-2-ylmethyl)thiophene-2-carboxamide.

Molecular Properties

Compound Name3-[4-(2,5-dimethylphenyl)piperazin-1-yl]sulfonyl-N-(furan-2-ylmethyl)thiophene-2-carboxamide
PubChem CID27373996
Molecular FormulaC22H25N3O4S2
Molecular Weight459.59 g/mol
Exact Mass459.13
IUPAC Name3-[4-(2,5-dimethylphenyl)piperazin-1-yl]sulfonyl-N-(furan-2-ylmethyl)thiophene-2-carboxamide
SMILESCc1ccc(C)c(N2CCN(S(=O)(=O)c3ccsc3C(=O)NCc3ccco3)CC2)c1
InChIInChI=1S/C22H25N3O4S2/c1-16-5-6-17(2)19(14-16)24-8-10-25(11-9-24)31(27,28)20-7-13-30-21(20)22(26)23-15-18-4-3-12-29-18/h3-7,12-14H,8-11,15H2,1-2H3,(H,23,26)
InChIKeySACBULBTBGOJBM-UHFFFAOYSA-N
XLogP3.40
TPSA82.86 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500459.59
LogP ≤ 53.40
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Related Compounds

3-[4-(2,5-dimethylphenyl)piperazin-1-yl]sulfonyl-N-(2-methylpropyl)thiophene-2-carboxamide
CID 27373993
N-(3,4-difluorophenyl)-3-[4-(2,5-dimethylphenyl)piperazin-1-yl]sulfonylthiophene-2-carboxamide
CID 53076852
1-(2,5-dimethylphenyl)sulfonyl-N-(furan-2-ylmethyl)piperidine-4-carboxamide
CID 47090075
N-(furan-2-ylmethyl)-4-methyl-3-piperidin-1-ylsulfonylbenzamide
CID 2335111
4-[4-(2,5-dimethylphenyl)sulfonylpiperazin-1-yl]-N-(furan-2-ylmethyl)-4-oxobutanamide
CID 27650062
N-butyl-3-[4-(3-methylphenyl)piperazin-1-yl]sulfonylthiophene-2-carboxamide
CID 53076901
3-[4-(2-chlorophenyl)piperazin-1-yl]sulfonyl-N-(3-methylphenyl)thiophene-2-carboxamide
CID 53076938
N-[(5-hydroxy-4-oxopyran-2-yl)methyl]-3-thiomorpholin-4-ylsulfonylthiophene-2-carboxamide
CID 167886194
5-(azepan-1-ylsulfonyl)-N-(furan-2-ylmethyl)-2-methylbenzamide
CID 53281766
N-(furan-2-ylmethyl)-4-[(4-methylphenyl)methylamino]-3-morpholin-4-ylsulfonylbenzamide
CID 20965247
5-[[(3-pyrrolidin-1-ylsulfonylthiophene-2-carbonyl)amino]methyl]furan-2-carboxylic acid
CID 119246200
N-[2-(dimethylamino)-2-(furan-2-yl)ethyl]-3-morpholin-4-ylsulfonylthiophene-2-carboxamide
CID 55510466

Frequently Asked Questions

What is the IUPAC name of 3-[4-(2,5-dimethylphenyl)piperazin-1-yl]sulfonyl-N-(furan-2-ylmethyl)thiophene-2-carboxamide?
The IUPAC name of 3-[4-(2,5-dimethylphenyl)piperazin-1-yl]sulfonyl-N-(furan-2-ylmethyl)thiophene-2-carboxamide (CID 27373996) is 3-[4-(2,5-dimethylphenyl)piperazin-1-yl]sulfonyl-N-(furan-2-ylmethyl)thiophene-2-carboxamide.
What is the SMILES notation for 3-[4-(2,5-dimethylphenyl)piperazin-1-yl]sulfonyl-N-(furan-2-ylmethyl)thiophene-2-carboxamide?
The canonical SMILES for 3-[4-(2,5-dimethylphenyl)piperazin-1-yl]sulfonyl-N-(furan-2-ylmethyl)thiophene-2-carboxamide is Cc1ccc(C)c(N2CCN(S(=O)(=O)c3ccsc3C(=O)NCc3ccco3)CC2)c1.
What is the InChIKey of 3-[4-(2,5-dimethylphenyl)piperazin-1-yl]sulfonyl-N-(furan-2-ylmethyl)thiophene-2-carboxamide?
The InChIKey is SACBULBTBGOJBM-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H25N3O4S2/c1-16-5-6-17(2)19(14-16)24-8-10-25(11-9-24)31(27,28)20-7-13-30-21(20)22(26)23-15-18-4-3-12-29-18/h3-7,12-14H,8-11,15H2,1-2H3,(H,23,26).
What are the key properties of 3-[4-(2,5-dimethylphenyl)piperazin-1-yl]sulfonyl-N-(furan-2-ylmethyl)thiophene-2-carboxamide?
3-[4-(2,5-dimethylphenyl)piperazin-1-yl]sulfonyl-N-(furan-2-ylmethyl)thiophene-2-carboxamide has a molecular weight of 459.59 g/mol, XLogP of 3.40, 6 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[4-(2,5-dimethylphenyl)piperazin-1-yl]sulfonyl-N-(furan-2-ylmethyl)thiophene-2-carboxamide is sourced from PubChem (CID 27373996), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).