N-butyl-3-[4-(3-methylphenyl)piperazin-1-yl]sulfonylthiophene-2-carboxamide

C20H27N3O3S2 — CID 53076901

IUPACN-butyl-3-[4-(3-methylphenyl)piperazin-1-yl]sulfonylthiophene-2-carboxamide
SMILESCCCCNC(=O)c1sccc1S(=O)(=O)N1CCN(c2cccc(C)c2)CC1
InChIInChI=1S/C20H27N3O3S2/c1-3-4-9-21-20(24)19-18(8-14-27-19)28(25,26)23-12-10-22(11-13-23)17-7-5-6-16(2)15-17/h5-8,14-15H,3-4,9-13H2,1-2H3,(H,21,24)
InChIKeyCDLSWNNWJDWBPI-UHFFFAOYSA-N
MW421.59 g/mol
LogP3.10
Rot. Bonds7

About N-butyl-3-[4-(3-methylphenyl)piperazin-1-yl]sulfonylthiophene-2-carboxamide

N-butyl-3-[4-(3-methylphenyl)piperazin-1-yl]sulfonylthiophene-2-carboxamide (PubChem CID 53076901) has the molecular formula C20H27N3O3S2 and a molecular weight of 421.59 g/mol. Its IUPAC name is N-butyl-3-[4-(3-methylphenyl)piperazin-1-yl]sulfonylthiophene-2-carboxamide.

Molecular Properties

Compound NameN-butyl-3-[4-(3-methylphenyl)piperazin-1-yl]sulfonylthiophene-2-carboxamide
PubChem CID53076901
Molecular FormulaC20H27N3O3S2
Molecular Weight421.59 g/mol
Exact Mass421.15
IUPAC NameN-butyl-3-[4-(3-methylphenyl)piperazin-1-yl]sulfonylthiophene-2-carboxamide
SMILESCCCCNC(=O)c1sccc1S(=O)(=O)N1CCN(c2cccc(C)c2)CC1
InChIInChI=1S/C20H27N3O3S2/c1-3-4-9-21-20(24)19-18(8-14-27-19)28(25,26)23-12-10-22(11-13-23)17-7-5-6-16(2)15-17/h5-8,14-15H,3-4,9-13H2,1-2H3,(H,21,24)
InChIKeyCDLSWNNWJDWBPI-UHFFFAOYSA-N
XLogP3.10
TPSA69.72 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500421.59
LogP ≤ 53.10
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

N-butyl-3-[4-(4-chlorophenyl)piperazin-1-yl]sulfonylthiophene-2-carboxamide
CID 53076889
3-[4-(3-methylphenyl)piperazin-1-yl]sulfonylthiophene-2-carboxamide
CID 53076897
methyl 4-[[3-[4-(3-methylphenyl)piperazin-1-yl]sulfonylthiophene-2-carbonyl]amino]benzoate
CID 50928521
N-(3-butoxypropyl)-3-pyrrolidin-1-ylsulfonylthiophene-2-carboxamide
CID 51338664
N-[3-[4-(3-methylphenyl)piperazin-1-yl]sulfonylpropyl]thiophene-2-carboxamide
CID 42175855
3-[4-(2,5-dimethylphenyl)piperazin-1-yl]sulfonyl-N-(2-methylpropyl)thiophene-2-carboxamide
CID 27373993
N-(3,4-dimethylphenyl)-3-(4-phenylpiperazin-1-yl)sulfonylthiophene-2-carboxamide
CID 53076832
N-[3-(dimethylamino)propyl]-3-pyrrolidin-1-ylsulfonylthiophene-2-carboxamide
CID 134037246
3-[4-(2-chlorophenyl)piperazin-1-yl]sulfonyl-N-(3-methylphenyl)thiophene-2-carboxamide
CID 53076938
3-[4-(2,5-dimethylphenyl)piperazin-1-yl]sulfonyl-N-(furan-2-ylmethyl)thiophene-2-carboxamide
CID 27373996
N-[4-(4-ethylpiperazin-1-yl)butyl]-3-pyrrolidin-1-ylsulfonylthiophene-2-carboxamide
CID 78871188
4-tert-butyl-N-[3-[4-(3-methylphenyl)piperazin-1-yl]sulfonylpropyl]benzamide
CID 42175781

Frequently Asked Questions

What is the IUPAC name of N-butyl-3-[4-(3-methylphenyl)piperazin-1-yl]sulfonylthiophene-2-carboxamide?
The IUPAC name of N-butyl-3-[4-(3-methylphenyl)piperazin-1-yl]sulfonylthiophene-2-carboxamide (CID 53076901) is N-butyl-3-[4-(3-methylphenyl)piperazin-1-yl]sulfonylthiophene-2-carboxamide.
What is the SMILES notation for N-butyl-3-[4-(3-methylphenyl)piperazin-1-yl]sulfonylthiophene-2-carboxamide?
The canonical SMILES for N-butyl-3-[4-(3-methylphenyl)piperazin-1-yl]sulfonylthiophene-2-carboxamide is CCCCNC(=O)c1sccc1S(=O)(=O)N1CCN(c2cccc(C)c2)CC1.
What is the InChIKey of N-butyl-3-[4-(3-methylphenyl)piperazin-1-yl]sulfonylthiophene-2-carboxamide?
The InChIKey is CDLSWNNWJDWBPI-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H27N3O3S2/c1-3-4-9-21-20(24)19-18(8-14-27-19)28(25,26)23-12-10-22(11-13-23)17-7-5-6-16(2)15-17/h5-8,14-15H,3-4,9-13H2,1-2H3,(H,21,24).
What are the key properties of N-butyl-3-[4-(3-methylphenyl)piperazin-1-yl]sulfonylthiophene-2-carboxamide?
N-butyl-3-[4-(3-methylphenyl)piperazin-1-yl]sulfonylthiophene-2-carboxamide has a molecular weight of 421.59 g/mol, XLogP of 3.10, 7 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-butyl-3-[4-(3-methylphenyl)piperazin-1-yl]sulfonylthiophene-2-carboxamide is sourced from PubChem (CID 53076901), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).