N-[(Z)-1-(4-fluorophenyl)-3-oxo-3-[3-[2-oxo-2-(4-sulfamoylanilino)ethyl]sulfanylanilino]prop-1-en-2-yl]benzamide

C30H25FN4O5S2 — CID 19310624

IUPACN-[(Z)-1-(4-fluorophenyl)-3-oxo-3-[3-[2-oxo-2-(4-sulfamoylanilino)ethyl]sulfanylanilino]prop-1-en-2-yl]benzamide
SMILESNS(=O)(=O)c1ccc(NC(=O)CSc2cccc(NC(=O)/C(=C/c3ccc(F)cc3)NC(=O)c3ccccc3)c2)cc1
InChIInChI=1S/C30H25FN4O5S2/c31-22-11-9-20(10-12-22)17-27(35-29(37)21-5-2-1-3-6-21)30(38)34-24-7-4-8-25(18-24)41-19-28(36)33-23-13-15-26(16-14-23)42(32,39)40/h1-18H,19H2,(H,33,36)(H,34,38)(H,35,37)(H2,32,39,40)/b27-17-
InChIKeyQSRWFKLGXNNHNT-PKAZHMFMSA-N
MW604.69 g/mol
LogP4.61
Rot. Bonds10

About N-[(Z)-1-(4-fluorophenyl)-3-oxo-3-[3-[2-oxo-2-(4-sulfamoylanilino)ethyl]sulfanylanilino]prop-1-en-2-yl]benzamide

N-[(Z)-1-(4-fluorophenyl)-3-oxo-3-[3-[2-oxo-2-(4-sulfamoylanilino)ethyl]sulfanylanilino]prop-1-en-2-yl]benzamide (PubChem CID 19310624) has the molecular formula C30H25FN4O5S2 and a molecular weight of 604.69 g/mol. Its IUPAC name is N-[(Z)-1-(4-fluorophenyl)-3-oxo-3-[3-[2-oxo-2-(4-sulfamoylanilino)ethyl]sulfanylanilino]prop-1-en-2-yl]benzamide.

Molecular Properties

Compound NameN-[(Z)-1-(4-fluorophenyl)-3-oxo-3-[3-[2-oxo-2-(4-sulfamoylanilino)ethyl]sulfanylanilino]prop-1-en-2-yl]benzamide
PubChem CID19310624
Molecular FormulaC30H25FN4O5S2
Molecular Weight604.69 g/mol
Exact Mass604.13
IUPAC NameN-[(Z)-1-(4-fluorophenyl)-3-oxo-3-[3-[2-oxo-2-(4-sulfamoylanilino)ethyl]sulfanylanilino]prop-1-en-2-yl]benzamide
SMILESNS(=O)(=O)c1ccc(NC(=O)CSc2cccc(NC(=O)/C(=C/c3ccc(F)cc3)NC(=O)c3ccccc3)c2)cc1
InChIInChI=1S/C30H25FN4O5S2/c31-22-11-9-20(10-12-22)17-27(35-29(37)21-5-2-1-3-6-21)30(38)34-24-7-4-8-25(18-24)41-19-28(36)33-23-13-15-26(16-14-23)42(32,39)40/h1-18H,19H2,(H,33,36)(H,34,38)(H,35,37)(H2,32,39,40)/b27-17-
InChIKeyQSRWFKLGXNNHNT-PKAZHMFMSA-N
XLogP4.61
TPSA147.46 Ų
H-Bond Donors4
H-Bond Acceptors6
Rotatable Bonds10
Heavy Atoms42
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500604.69
LogP ≤ 54.61
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

4-[[2-[3-[[(Z)-2-benzamido-3-(4-fluorophenyl)prop-2-enoyl]amino]phenyl]sulfanylacetyl]amino]benzamide
CID 19310627
N-[(Z)-1-(4-fluorophenyl)-3-[3-[2-(4-methoxyanilino)-2-oxoethyl]sulfanylanilino]-3-oxoprop-1-en-2-yl]benzamide
CID 19310605
5-[[2-[3-[[(Z)-2-benzamido-3-(4-fluorophenyl)prop-2-enoyl]amino]phenyl]sulfanylacetyl]amino]-2-chlorobenzoic acid
CID 19310617
N-[(E)-1-(2,6-dichlorophenyl)-3-[3-[2-(4-fluoroanilino)-2-oxoethyl]sulfanylanilino]-3-oxoprop-1-en-2-yl]benzamide
CID 19307152
N-[(Z)-3-[3-[2-(4-butoxyanilino)-2-oxoethyl]sulfanylanilino]-1-(4-fluorophenyl)-3-oxoprop-1-en-2-yl]benzamide
CID 19310616
N-[(Z)-3-[3-[2-(3-chloro-4-methoxyanilino)-2-oxoethyl]sulfanylanilino]-1-(4-fluorophenyl)-3-oxoprop-1-en-2-yl]benzamide
CID 19310621
N-[(E)-3-[3-[2-[(9,10-dioxoanthracen-1-yl)amino]-2-oxoethyl]sulfanylanilino]-1-(4-fluorophenyl)-3-oxoprop-1-en-2-yl]benzamide
CID 19320345
N-[(Z)-3-[3-[2-(4-bromoanilino)-2-oxoethyl]sulfanylanilino]-3-oxo-1-phenylprop-1-en-2-yl]benzamide
CID 19304807
N-[(Z)-3-[3-[2-(4-fluoroanilino)-2-oxoethyl]sulfanylanilino]-3-oxo-1-thiophen-2-ylprop-1-en-2-yl]benzamide
CID 19312912
ethyl 2-[3-[[(Z)-2-benzamido-3-(4-fluorophenyl)prop-2-enoyl]amino]phenyl]sulfanylacetate
CID 19300633
N-[(Z)-3-[3-[2-[4-(1,3-benzoxazol-2-yl)anilino]-2-oxoethyl]sulfanylanilino]-1-(4-fluorophenyl)-3-oxoprop-1-en-2-yl]benzamide
CID 19310631
N-[(Z)-3-[4-[2-(4-acetylanilino)-2-oxoethyl]sulfanylanilino]-1-(4-fluorophenyl)-3-oxoprop-1-en-2-yl]benzamide
CID 22187766

Frequently Asked Questions

What is the IUPAC name of N-[(Z)-1-(4-fluorophenyl)-3-oxo-3-[3-[2-oxo-2-(4-sulfamoylanilino)ethyl]sulfanylanilino]prop-1-en-2-yl]benzamide?
The IUPAC name of N-[(Z)-1-(4-fluorophenyl)-3-oxo-3-[3-[2-oxo-2-(4-sulfamoylanilino)ethyl]sulfanylanilino]prop-1-en-2-yl]benzamide (CID 19310624) is N-[(Z)-1-(4-fluorophenyl)-3-oxo-3-[3-[2-oxo-2-(4-sulfamoylanilino)ethyl]sulfanylanilino]prop-1-en-2-yl]benzamide.
What is the SMILES notation for N-[(Z)-1-(4-fluorophenyl)-3-oxo-3-[3-[2-oxo-2-(4-sulfamoylanilino)ethyl]sulfanylanilino]prop-1-en-2-yl]benzamide?
The canonical SMILES for N-[(Z)-1-(4-fluorophenyl)-3-oxo-3-[3-[2-oxo-2-(4-sulfamoylanilino)ethyl]sulfanylanilino]prop-1-en-2-yl]benzamide is NS(=O)(=O)c1ccc(NC(=O)CSc2cccc(NC(=O)/C(=C/c3ccc(F)cc3)NC(=O)c3ccccc3)c2)cc1.
What is the InChIKey of N-[(Z)-1-(4-fluorophenyl)-3-oxo-3-[3-[2-oxo-2-(4-sulfamoylanilino)ethyl]sulfanylanilino]prop-1-en-2-yl]benzamide?
The InChIKey is QSRWFKLGXNNHNT-PKAZHMFMSA-N. The full InChI is InChI=1S/C30H25FN4O5S2/c31-22-11-9-20(10-12-22)17-27(35-29(37)21-5-2-1-3-6-21)30(38)34-24-7-4-8-25(18-24)41-19-28(36)33-23-13-15-26(16-14-23)42(32,39)40/h1-18H,19H2,(H,33,36)(H,34,38)(H,35,37)(H2,32,39,40)/b27-17-.
What are the key properties of N-[(Z)-1-(4-fluorophenyl)-3-oxo-3-[3-[2-oxo-2-(4-sulfamoylanilino)ethyl]sulfanylanilino]prop-1-en-2-yl]benzamide?
N-[(Z)-1-(4-fluorophenyl)-3-oxo-3-[3-[2-oxo-2-(4-sulfamoylanilino)ethyl]sulfanylanilino]prop-1-en-2-yl]benzamide has a molecular weight of 604.69 g/mol, XLogP of 4.61, 10 rotatable bonds, 4 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(Z)-1-(4-fluorophenyl)-3-oxo-3-[3-[2-oxo-2-(4-sulfamoylanilino)ethyl]sulfanylanilino]prop-1-en-2-yl]benzamide is sourced from PubChem (CID 19310624), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).