N-[(Z)-3-[[(3R)-1,1-dioxothiolan-3-yl]amino]-1-(2-fluorophenyl)-3-oxoprop-1-en-2-yl]-4-methylbenzamide

C21H21FN2O4S — CID 7345085

IUPACN-[(Z)-3-[[(3R)-1,1-dioxothiolan-3-yl]amino]-1-(2-fluorophenyl)-3-oxoprop-1-en-2-yl]-4-methylbenzamide
SMILESCc1ccc(C(=O)N/C(=C\c2ccccc2F)C(=O)N[C@@H]2CCS(=O)(=O)C2)cc1
InChIInChI=1S/C21H21FN2O4S/c1-14-6-8-15(9-7-14)20(25)24-19(12-16-4-2-3-5-18(16)22)21(26)23-17-10-11-29(27,28)13-17/h2-9,12,17H,10-11,13H2,1H3,(H,23,26)(H,24,25)/b19-12-/t17-/m1/s1
InChIKeyNFYHKYQCZCIIDT-UEXNTNOUSA-N
MW416.47 g/mol
LogP2.21
Rot. Bonds5

About N-[(Z)-3-[[(3R)-1,1-dioxothiolan-3-yl]amino]-1-(2-fluorophenyl)-3-oxoprop-1-en-2-yl]-4-methylbenzamide

N-[(Z)-3-[[(3R)-1,1-dioxothiolan-3-yl]amino]-1-(2-fluorophenyl)-3-oxoprop-1-en-2-yl]-4-methylbenzamide (PubChem CID 7345085) has the molecular formula C21H21FN2O4S and a molecular weight of 416.47 g/mol. Its IUPAC name is N-[(Z)-3-[[(3R)-1,1-dioxothiolan-3-yl]amino]-1-(2-fluorophenyl)-3-oxoprop-1-en-2-yl]-4-methylbenzamide.

Molecular Properties

Compound NameN-[(Z)-3-[[(3R)-1,1-dioxothiolan-3-yl]amino]-1-(2-fluorophenyl)-3-oxoprop-1-en-2-yl]-4-methylbenzamide
PubChem CID7345085
Molecular FormulaC21H21FN2O4S
Molecular Weight416.47 g/mol
Exact Mass416.12
IUPAC NameN-[(Z)-3-[[(3R)-1,1-dioxothiolan-3-yl]amino]-1-(2-fluorophenyl)-3-oxoprop-1-en-2-yl]-4-methylbenzamide
SMILESCc1ccc(C(=O)N/C(=C\c2ccccc2F)C(=O)N[C@@H]2CCS(=O)(=O)C2)cc1
InChIInChI=1S/C21H21FN2O4S/c1-14-6-8-15(9-7-14)20(25)24-19(12-16-4-2-3-5-18(16)22)21(26)23-17-10-11-29(27,28)13-17/h2-9,12,17H,10-11,13H2,1H3,(H,23,26)(H,24,25)/b19-12-/t17-/m1/s1
InChIKeyNFYHKYQCZCIIDT-UEXNTNOUSA-N
XLogP2.21
TPSA92.34 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500416.47
LogP ≤ 52.21
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Related Compounds

N-[(Z)-3-[[(3S)-1,1-dioxothiolan-3-yl]amino]-1-[3-(4-methylphenyl)-1-phenylpyrazol-4-yl]-3-oxoprop-1-en-2-yl]benzamide
CID 98143760
N-[(Z)-3-[(1,1-dioxothiolan-3-yl)amino]-3-oxo-1-(3-phenoxyphenyl)prop-1-en-2-yl]-4-methylbenzamide
CID 6519275
N-[(Z)-3-[[(3S)-1,1-dioxothiolan-3-yl]amino]-3-oxo-1-(4-propan-2-ylphenyl)prop-1-en-2-yl]benzamide
CID 2274200
N-[3-[(1,1-dioxothiolan-3-yl)amino]-3-oxo-1-(4-propan-2-ylphenyl)prop-1-en-2-yl]benzamide
CID 2891941
N-[(Z)-3-[(1,1-dioxothiolan-3-yl)amino]-1-[5-(2-nitrophenyl)furan-2-yl]-3-oxoprop-1-en-2-yl]-4-methylbenzamide
CID 6514490
N-[(3R)-1,1-dioxothiolan-3-yl]benzamide
CID 40634625
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CID 7346492
N-[1-(2-fluorophenyl)-3-(furan-2-ylmethylamino)-3-oxoprop-1-en-2-yl]-4-methylbenzamide
CID 3104297
4-N-(1,1-dioxothiolan-3-yl)-1-N-[(2-fluorophenyl)methyl]benzene-1,4-dicarboxamide
CID 109047168
N-[(Z)-1-(2-fluorophenyl)-3-[4-[(E)-3-(4-methylphenyl)prop-2-enoyl]anilino]-3-oxoprop-1-en-2-yl]benzamide
CID 22787555
2-benzamido-3-(2-fluorophenyl)prop-2-enoic acid
CID 744037
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CID 42473109

Frequently Asked Questions

What is the IUPAC name of N-[(Z)-3-[[(3R)-1,1-dioxothiolan-3-yl]amino]-1-(2-fluorophenyl)-3-oxoprop-1-en-2-yl]-4-methylbenzamide?
The IUPAC name of N-[(Z)-3-[[(3R)-1,1-dioxothiolan-3-yl]amino]-1-(2-fluorophenyl)-3-oxoprop-1-en-2-yl]-4-methylbenzamide (CID 7345085) is N-[(Z)-3-[[(3R)-1,1-dioxothiolan-3-yl]amino]-1-(2-fluorophenyl)-3-oxoprop-1-en-2-yl]-4-methylbenzamide.
What is the SMILES notation for N-[(Z)-3-[[(3R)-1,1-dioxothiolan-3-yl]amino]-1-(2-fluorophenyl)-3-oxoprop-1-en-2-yl]-4-methylbenzamide?
The canonical SMILES for N-[(Z)-3-[[(3R)-1,1-dioxothiolan-3-yl]amino]-1-(2-fluorophenyl)-3-oxoprop-1-en-2-yl]-4-methylbenzamide is Cc1ccc(C(=O)N/C(=C\c2ccccc2F)C(=O)N[C@@H]2CCS(=O)(=O)C2)cc1.
What is the InChIKey of N-[(Z)-3-[[(3R)-1,1-dioxothiolan-3-yl]amino]-1-(2-fluorophenyl)-3-oxoprop-1-en-2-yl]-4-methylbenzamide?
The InChIKey is NFYHKYQCZCIIDT-UEXNTNOUSA-N. The full InChI is InChI=1S/C21H21FN2O4S/c1-14-6-8-15(9-7-14)20(25)24-19(12-16-4-2-3-5-18(16)22)21(26)23-17-10-11-29(27,28)13-17/h2-9,12,17H,10-11,13H2,1H3,(H,23,26)(H,24,25)/b19-12-/t17-/m1/s1.
What are the key properties of N-[(Z)-3-[[(3R)-1,1-dioxothiolan-3-yl]amino]-1-(2-fluorophenyl)-3-oxoprop-1-en-2-yl]-4-methylbenzamide?
N-[(Z)-3-[[(3R)-1,1-dioxothiolan-3-yl]amino]-1-(2-fluorophenyl)-3-oxoprop-1-en-2-yl]-4-methylbenzamide has a molecular weight of 416.47 g/mol, XLogP of 2.21, 5 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(Z)-3-[[(3R)-1,1-dioxothiolan-3-yl]amino]-1-(2-fluorophenyl)-3-oxoprop-1-en-2-yl]-4-methylbenzamide is sourced from PubChem (CID 7345085), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).