N-[(1S)-2-[4-(4-fluorobenzoyl)piperazin-1-yl]-1-(4-methylphenyl)sulfonyl-2-oxoethyl]thiophene-2-carboxamide

C25H24FN3O5S2 — CID 98173582

IUPACN-[(1S)-2-[4-(4-fluorobenzoyl)piperazin-1-yl]-1-(4-methylphenyl)sulfonyl-2-oxoethyl]thiophene-2-carboxamide
SMILESCc1ccc(S(=O)(=O)[C@H](NC(=O)c2cccs2)C(=O)N2CCN(C(=O)c3ccc(F)cc3)CC2)cc1
InChIInChI=1S/C25H24FN3O5S2/c1-17-4-10-20(11-5-17)36(33,34)23(27-22(30)21-3-2-16-35-21)25(32)29-14-12-28(13-15-29)24(31)18-6-8-19(26)9-7-18/h2-11,16,23H,12-15H2,1H3,(H,27,30)/t23-/m0/s1
InChIKeyCLFUOFBQUULZPM-QHCPKHFHSA-N
MW529.62 g/mol
LogP2.71
Rot. Bonds6

About N-[(1S)-2-[4-(4-fluorobenzoyl)piperazin-1-yl]-1-(4-methylphenyl)sulfonyl-2-oxoethyl]thiophene-2-carboxamide

N-[(1S)-2-[4-(4-fluorobenzoyl)piperazin-1-yl]-1-(4-methylphenyl)sulfonyl-2-oxoethyl]thiophene-2-carboxamide (PubChem CID 98173582) has the molecular formula C25H24FN3O5S2 and a molecular weight of 529.62 g/mol. Its IUPAC name is N-[(1S)-2-[4-(4-fluorobenzoyl)piperazin-1-yl]-1-(4-methylphenyl)sulfonyl-2-oxoethyl]thiophene-2-carboxamide.

Molecular Properties

Compound NameN-[(1S)-2-[4-(4-fluorobenzoyl)piperazin-1-yl]-1-(4-methylphenyl)sulfonyl-2-oxoethyl]thiophene-2-carboxamide
PubChem CID98173582
Molecular FormulaC25H24FN3O5S2
Molecular Weight529.62 g/mol
Exact Mass529.11
IUPAC NameN-[(1S)-2-[4-(4-fluorobenzoyl)piperazin-1-yl]-1-(4-methylphenyl)sulfonyl-2-oxoethyl]thiophene-2-carboxamide
SMILESCc1ccc(S(=O)(=O)[C@H](NC(=O)c2cccs2)C(=O)N2CCN(C(=O)c3ccc(F)cc3)CC2)cc1
InChIInChI=1S/C25H24FN3O5S2/c1-17-4-10-20(11-5-17)36(33,34)23(27-22(30)21-3-2-16-35-21)25(32)29-14-12-28(13-15-29)24(31)18-6-8-19(26)9-7-18/h2-11,16,23H,12-15H2,1H3,(H,27,30)/t23-/m0/s1
InChIKeyCLFUOFBQUULZPM-QHCPKHFHSA-N
XLogP2.71
TPSA103.86 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms36
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500529.62
LogP ≤ 52.71
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Related Compounds

N-[(1S)-1-(benzenesulfonyl)-2-[4-(4-methylbenzoyl)piperazin-1-yl]-2-oxoethyl]thiophene-2-carboxamide
CID 51857974
N-[(1R)-1-(benzenesulfonyl)-2-[4-(4-methoxybenzoyl)piperazin-1-yl]-2-oxoethyl]thiophene-2-carboxamide
CID 98173345
N-[(1S)-1-(benzenesulfonyl)-2-[4-(2-methoxybenzoyl)piperazin-1-yl]-2-oxoethyl]thiophene-2-carboxamide
CID 98173415
N-[(1R)-1-(4-chlorophenyl)sulfonyl-2-oxo-2-(4-propanoylpiperazin-1-yl)ethyl]thiophene-2-carboxamide
CID 51857965
N-[(1R)-2-[4-(4-chlorobenzoyl)piperazin-1-yl]-1-(4-methylphenyl)sulfonyl-2-oxoethyl]furan-2-carboxamide
CID 98173533
N-[(1R)-1-(benzenesulfonyl)-2-[4-(naphthalene-1-carbonyl)piperazin-1-yl]-2-oxoethyl]thiophene-2-carboxamide
CID 98173426
N-[(1R)-2-(4-acetylpiperazin-1-yl)-1-(4-fluorophenyl)sulfonyl-2-oxoethyl]-3-methylbenzamide
CID 51858094
N-[(1R)-1-[1-(4-fluorobenzoyl)piperidin-4-yl]-2-oxo-2-piperidin-1-ylethyl]thiophene-2-carboxamide
CID 93196772
N-[(1R)-2-[4-(4-ethoxybenzoyl)piperazin-1-yl]-1-(4-fluorophenyl)sulfonyl-2-oxoethyl]furan-2-carboxamide
CID 98173561
N-[1-(4-methylphenyl)sulfonyl-2-oxo-2-thiophen-2-ylethyl]acetamide
CID 44615102
N-[(1R)-2-(4-acetylpiperazin-1-yl)-1-(4-methylphenyl)sulfonyl-2-oxoethyl]-4-chlorobenzamide
CID 41201724
N-[(1S)-1-(4-chlorophenyl)sulfonyl-2-oxo-2-[4-(thiophene-2-carbonyl)piperazin-1-yl]ethyl]furan-2-carboxamide
CID 98173237

Frequently Asked Questions

What is the IUPAC name of N-[(1S)-2-[4-(4-fluorobenzoyl)piperazin-1-yl]-1-(4-methylphenyl)sulfonyl-2-oxoethyl]thiophene-2-carboxamide?
The IUPAC name of N-[(1S)-2-[4-(4-fluorobenzoyl)piperazin-1-yl]-1-(4-methylphenyl)sulfonyl-2-oxoethyl]thiophene-2-carboxamide (CID 98173582) is N-[(1S)-2-[4-(4-fluorobenzoyl)piperazin-1-yl]-1-(4-methylphenyl)sulfonyl-2-oxoethyl]thiophene-2-carboxamide.
What is the SMILES notation for N-[(1S)-2-[4-(4-fluorobenzoyl)piperazin-1-yl]-1-(4-methylphenyl)sulfonyl-2-oxoethyl]thiophene-2-carboxamide?
The canonical SMILES for N-[(1S)-2-[4-(4-fluorobenzoyl)piperazin-1-yl]-1-(4-methylphenyl)sulfonyl-2-oxoethyl]thiophene-2-carboxamide is Cc1ccc(S(=O)(=O)[C@H](NC(=O)c2cccs2)C(=O)N2CCN(C(=O)c3ccc(F)cc3)CC2)cc1.
What is the InChIKey of N-[(1S)-2-[4-(4-fluorobenzoyl)piperazin-1-yl]-1-(4-methylphenyl)sulfonyl-2-oxoethyl]thiophene-2-carboxamide?
The InChIKey is CLFUOFBQUULZPM-QHCPKHFHSA-N. The full InChI is InChI=1S/C25H24FN3O5S2/c1-17-4-10-20(11-5-17)36(33,34)23(27-22(30)21-3-2-16-35-21)25(32)29-14-12-28(13-15-29)24(31)18-6-8-19(26)9-7-18/h2-11,16,23H,12-15H2,1H3,(H,27,30)/t23-/m0/s1.
What are the key properties of N-[(1S)-2-[4-(4-fluorobenzoyl)piperazin-1-yl]-1-(4-methylphenyl)sulfonyl-2-oxoethyl]thiophene-2-carboxamide?
N-[(1S)-2-[4-(4-fluorobenzoyl)piperazin-1-yl]-1-(4-methylphenyl)sulfonyl-2-oxoethyl]thiophene-2-carboxamide has a molecular weight of 529.62 g/mol, XLogP of 2.71, 6 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(1S)-2-[4-(4-fluorobenzoyl)piperazin-1-yl]-1-(4-methylphenyl)sulfonyl-2-oxoethyl]thiophene-2-carboxamide is sourced from PubChem (CID 98173582), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).