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

C20H24ClN3O5S — CID 24536788

IUPACN-[(2S)-1-[4-(4-chlorophenyl)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)c2ccc(Cl)cc2)CC1
InChIInChI=1S/C20H24ClN3O5S/c1-14(2)18(22-19(25)17-4-3-13-29-17)20(26)23-9-11-24(12-10-23)30(27,28)16-7-5-15(21)6-8-16/h3-8,13-14,18H,9-12H2,1-2H3,(H,22,25)/t18-/m0/s1
InChIKeyKMCFDFXXCHZNOU-SFHVURJKSA-N
MW453.95 g/mol
LogP2.22
Rot. Bonds6

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

N-[(2S)-1-[4-(4-chlorophenyl)sulfonylpiperazin-1-yl]-3-methyl-1-oxobutan-2-yl]furan-2-carboxamide (PubChem CID 24536788) has the molecular formula C20H24ClN3O5S and a molecular weight of 453.95 g/mol. Its IUPAC name is N-[(2S)-1-[4-(4-chlorophenyl)sulfonylpiperazin-1-yl]-3-methyl-1-oxobutan-2-yl]furan-2-carboxamide.

Molecular Properties

Compound NameN-[(2S)-1-[4-(4-chlorophenyl)sulfonylpiperazin-1-yl]-3-methyl-1-oxobutan-2-yl]furan-2-carboxamide
PubChem CID24536788
Molecular FormulaC20H24ClN3O5S
Molecular Weight453.95 g/mol
Exact Mass453.11
IUPAC NameN-[(2S)-1-[4-(4-chlorophenyl)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)c2ccc(Cl)cc2)CC1
InChIInChI=1S/C20H24ClN3O5S/c1-14(2)18(22-19(25)17-4-3-13-29-17)20(26)23-9-11-24(12-10-23)30(27,28)16-7-5-15(21)6-8-16/h3-8,13-14,18H,9-12H2,1-2H3,(H,22,25)/t18-/m0/s1
InChIKeyKMCFDFXXCHZNOU-SFHVURJKSA-N
XLogP2.22
TPSA99.93 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500453.95
LogP ≤ 52.22
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of N-[(2S)-1-[4-(4-chlorophenyl)sulfonylpiperazin-1-yl]-3-methyl-1-oxobutan-2-yl]furan-2-carboxamide?
The IUPAC name of N-[(2S)-1-[4-(4-chlorophenyl)sulfonylpiperazin-1-yl]-3-methyl-1-oxobutan-2-yl]furan-2-carboxamide (CID 24536788) is N-[(2S)-1-[4-(4-chlorophenyl)sulfonylpiperazin-1-yl]-3-methyl-1-oxobutan-2-yl]furan-2-carboxamide.
What is the SMILES notation for N-[(2S)-1-[4-(4-chlorophenyl)sulfonylpiperazin-1-yl]-3-methyl-1-oxobutan-2-yl]furan-2-carboxamide?
The canonical SMILES for N-[(2S)-1-[4-(4-chlorophenyl)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)c2ccc(Cl)cc2)CC1.
What is the InChIKey of N-[(2S)-1-[4-(4-chlorophenyl)sulfonylpiperazin-1-yl]-3-methyl-1-oxobutan-2-yl]furan-2-carboxamide?
The InChIKey is KMCFDFXXCHZNOU-SFHVURJKSA-N. The full InChI is InChI=1S/C20H24ClN3O5S/c1-14(2)18(22-19(25)17-4-3-13-29-17)20(26)23-9-11-24(12-10-23)30(27,28)16-7-5-15(21)6-8-16/h3-8,13-14,18H,9-12H2,1-2H3,(H,22,25)/t18-/m0/s1.
What are the key properties of N-[(2S)-1-[4-(4-chlorophenyl)sulfonylpiperazin-1-yl]-3-methyl-1-oxobutan-2-yl]furan-2-carboxamide?
N-[(2S)-1-[4-(4-chlorophenyl)sulfonylpiperazin-1-yl]-3-methyl-1-oxobutan-2-yl]furan-2-carboxamide has a molecular weight of 453.95 g/mol, XLogP of 2.22, 6 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(2S)-1-[4-(4-chlorophenyl)sulfonylpiperazin-1-yl]-3-methyl-1-oxobutan-2-yl]furan-2-carboxamide is sourced from PubChem (CID 24536788), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).