N-[(2S)-1-[4-(2-cyanophenyl)sulfonylpiperazin-1-yl]-3-methyl-1-oxobutan-2-yl]furan-2-carboxamide

C21H24N4O5S — CID 31202602

IUPACN-[(2S)-1-[4-(2-cyanophenyl)sulfonylpiperazin-1-yl]-3-methyl-1-oxobutan-2-yl]furan-2-carboxamide
SMILESCC(C)[C@H](NC(=O)c1ccco1)C(=O)N1CCN(S(=O)(=O)c2ccccc2C#N)CC1
InChIInChI=1S/C21H24N4O5S/c1-15(2)19(23-20(26)17-7-5-13-30-17)21(27)24-9-11-25(12-10-24)31(28,29)18-8-4-3-6-16(18)14-22/h3-8,13,15,19H,9-12H2,1-2H3,(H,23,26)/t19-/m0/s1
InChIKeyDUZVJWINGQDNCJ-IBGZPJMESA-N
MW444.51 g/mol
LogP1.44
Rot. Bonds6

About N-[(2S)-1-[4-(2-cyanophenyl)sulfonylpiperazin-1-yl]-3-methyl-1-oxobutan-2-yl]furan-2-carboxamide

N-[(2S)-1-[4-(2-cyanophenyl)sulfonylpiperazin-1-yl]-3-methyl-1-oxobutan-2-yl]furan-2-carboxamide (PubChem CID 31202602) has the molecular formula C21H24N4O5S and a molecular weight of 444.51 g/mol. Its IUPAC name is N-[(2S)-1-[4-(2-cyanophenyl)sulfonylpiperazin-1-yl]-3-methyl-1-oxobutan-2-yl]furan-2-carboxamide.

Molecular Properties

Compound NameN-[(2S)-1-[4-(2-cyanophenyl)sulfonylpiperazin-1-yl]-3-methyl-1-oxobutan-2-yl]furan-2-carboxamide
PubChem CID31202602
Molecular FormulaC21H24N4O5S
Molecular Weight444.51 g/mol
Exact Mass444.15
IUPAC NameN-[(2S)-1-[4-(2-cyanophenyl)sulfonylpiperazin-1-yl]-3-methyl-1-oxobutan-2-yl]furan-2-carboxamide
SMILESCC(C)[C@H](NC(=O)c1ccco1)C(=O)N1CCN(S(=O)(=O)c2ccccc2C#N)CC1
InChIInChI=1S/C21H24N4O5S/c1-15(2)19(23-20(26)17-7-5-13-30-17)21(27)24-9-11-25(12-10-24)31(28,29)18-8-4-3-6-16(18)14-22/h3-8,13,15,19H,9-12H2,1-2H3,(H,23,26)/t19-/m0/s1
InChIKeyDUZVJWINGQDNCJ-IBGZPJMESA-N
XLogP1.44
TPSA123.72 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500444.51
LogP ≤ 51.44
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Related Compounds

N-[(2S)-1-[4-(2-cyanophenyl)sulfonylpiperazin-1-yl]-1-oxopropan-2-yl]furan-2-carboxamide
CID 9362518
N-[(2S)-1-[4-(2-cyanophenyl)sulfonylpiperazin-1-yl]-3-methyl-1-oxobutan-2-yl]-2-phenylacetamide
CID 41153208
N-[(2S)-1-[4-(4-chlorophenyl)sulfonylpiperazin-1-yl]-3-methyl-1-oxobutan-2-yl]furan-2-carboxamide
CID 24536788
N-[(2S)-1-[4-(3-acetylphenyl)sulfonylpiperazin-1-yl]-3-methyl-1-oxobutan-2-yl]furan-2-carboxamide
CID 33263713
N-[3-methyl-1-oxo-1-[4-(1,3,5-trimethylpyrazol-4-yl)sulfonylpiperazin-1-yl]butan-2-yl]furan-2-carboxamide
CID 53078773
N-[(2R)-1-(azepan-1-yl)-3-methyl-1-oxobutan-2-yl]furan-2-carboxamide
CID 42562193
[2-[4-(2-cyanophenyl)sulfonylpiperazin-1-yl]-2-oxoethyl]-[(1S)-1-(furan-2-yl)ethyl]azanium
CID 8921391
N-[(2S)-3-methyl-1-oxo-1-[4-[(2-oxo-3H-1,3-benzothiazol-6-yl)sulfonyl]piperazin-1-yl]butan-2-yl]furan-2-carboxamide
CID 95086858
N-[4-[4-(2-cyanophenyl)sulfonylpiperazin-1-yl]-4-oxobutan-2-yl]benzamide
CID 24679878
2-[4-[1-(4-benzylpiperazin-1-yl)-1-oxopropan-2-yl]piperazin-1-yl]sulfonylbenzonitrile
CID 4839964
4-(2-cyanophenyl)sulfonylpiperazine-1-carboxylic acid
CID 175456558
2-[4-[(E)-3-(furan-2-yl)prop-2-enoyl]piperazin-1-yl]sulfonylbenzonitrile
CID 6215093

Frequently Asked Questions

What is the IUPAC name of N-[(2S)-1-[4-(2-cyanophenyl)sulfonylpiperazin-1-yl]-3-methyl-1-oxobutan-2-yl]furan-2-carboxamide?
The IUPAC name of N-[(2S)-1-[4-(2-cyanophenyl)sulfonylpiperazin-1-yl]-3-methyl-1-oxobutan-2-yl]furan-2-carboxamide (CID 31202602) is N-[(2S)-1-[4-(2-cyanophenyl)sulfonylpiperazin-1-yl]-3-methyl-1-oxobutan-2-yl]furan-2-carboxamide.
What is the SMILES notation for N-[(2S)-1-[4-(2-cyanophenyl)sulfonylpiperazin-1-yl]-3-methyl-1-oxobutan-2-yl]furan-2-carboxamide?
The canonical SMILES for N-[(2S)-1-[4-(2-cyanophenyl)sulfonylpiperazin-1-yl]-3-methyl-1-oxobutan-2-yl]furan-2-carboxamide is CC(C)[C@H](NC(=O)c1ccco1)C(=O)N1CCN(S(=O)(=O)c2ccccc2C#N)CC1.
What is the InChIKey of N-[(2S)-1-[4-(2-cyanophenyl)sulfonylpiperazin-1-yl]-3-methyl-1-oxobutan-2-yl]furan-2-carboxamide?
The InChIKey is DUZVJWINGQDNCJ-IBGZPJMESA-N. The full InChI is InChI=1S/C21H24N4O5S/c1-15(2)19(23-20(26)17-7-5-13-30-17)21(27)24-9-11-25(12-10-24)31(28,29)18-8-4-3-6-16(18)14-22/h3-8,13,15,19H,9-12H2,1-2H3,(H,23,26)/t19-/m0/s1.
What are the key properties of N-[(2S)-1-[4-(2-cyanophenyl)sulfonylpiperazin-1-yl]-3-methyl-1-oxobutan-2-yl]furan-2-carboxamide?
N-[(2S)-1-[4-(2-cyanophenyl)sulfonylpiperazin-1-yl]-3-methyl-1-oxobutan-2-yl]furan-2-carboxamide has a molecular weight of 444.51 g/mol, XLogP of 1.44, 6 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(2S)-1-[4-(2-cyanophenyl)sulfonylpiperazin-1-yl]-3-methyl-1-oxobutan-2-yl]furan-2-carboxamide is sourced from PubChem (CID 31202602), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).