N-[(Z)-1-(2,5-dimethoxyphenyl)-3-oxo-3-[4-[2-oxo-2-(4-sulfamoylanilino)ethyl]sulfanylanilino]prop-1-en-2-yl]benzamide

C32H30N4O7S2 — CID 21385937

IUPACN-[(Z)-1-(2,5-dimethoxyphenyl)-3-oxo-3-[4-[2-oxo-2-(4-sulfamoylanilino)ethyl]sulfanylanilino]prop-1-en-2-yl]benzamide
SMILESCOc1ccc(OC)c(/C=C(\NC(=O)c2ccccc2)C(=O)Nc2ccc(SCC(=O)Nc3ccc(S(N)(=O)=O)cc3)cc2)c1
InChIInChI=1S/C32H30N4O7S2/c1-42-25-12-17-29(43-2)22(18-25)19-28(36-31(38)21-6-4-3-5-7-21)32(39)35-24-8-13-26(14-9-24)44-20-30(37)34-23-10-15-27(16-11-23)45(33,40)41/h3-19H,20H2,1-2H3,(H,34,37)(H,35,39)(H,36,38)(H2,33,40,41)/b28-19-
InChIKeyUKPFPROQPCFSAQ-USHMODERSA-N
MW646.75 g/mol
LogP4.49
Rot. Bonds12

About N-[(Z)-1-(2,5-dimethoxyphenyl)-3-oxo-3-[4-[2-oxo-2-(4-sulfamoylanilino)ethyl]sulfanylanilino]prop-1-en-2-yl]benzamide

N-[(Z)-1-(2,5-dimethoxyphenyl)-3-oxo-3-[4-[2-oxo-2-(4-sulfamoylanilino)ethyl]sulfanylanilino]prop-1-en-2-yl]benzamide (PubChem CID 21385937) has the molecular formula C32H30N4O7S2 and a molecular weight of 646.75 g/mol. Its IUPAC name is N-[(Z)-1-(2,5-dimethoxyphenyl)-3-oxo-3-[4-[2-oxo-2-(4-sulfamoylanilino)ethyl]sulfanylanilino]prop-1-en-2-yl]benzamide.

Molecular Properties

Compound NameN-[(Z)-1-(2,5-dimethoxyphenyl)-3-oxo-3-[4-[2-oxo-2-(4-sulfamoylanilino)ethyl]sulfanylanilino]prop-1-en-2-yl]benzamide
PubChem CID21385937
Molecular FormulaC32H30N4O7S2
Molecular Weight646.75 g/mol
Exact Mass646.16
IUPAC NameN-[(Z)-1-(2,5-dimethoxyphenyl)-3-oxo-3-[4-[2-oxo-2-(4-sulfamoylanilino)ethyl]sulfanylanilino]prop-1-en-2-yl]benzamide
SMILESCOc1ccc(OC)c(/C=C(\NC(=O)c2ccccc2)C(=O)Nc2ccc(SCC(=O)Nc3ccc(S(N)(=O)=O)cc3)cc2)c1
InChIInChI=1S/C32H30N4O7S2/c1-42-25-12-17-29(43-2)22(18-25)19-28(36-31(38)21-6-4-3-5-7-21)32(39)35-24-8-13-26(14-9-24)44-20-30(37)34-23-10-15-27(16-11-23)45(33,40)41/h3-19H,20H2,1-2H3,(H,34,37)(H,35,39)(H,36,38)(H2,33,40,41)/b28-19-
InChIKeyUKPFPROQPCFSAQ-USHMODERSA-N
XLogP4.49
TPSA165.92 Ų
H-Bond Donors4
H-Bond Acceptors8
Rotatable Bonds12
Heavy Atoms45
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500646.75
LogP ≤ 54.49
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

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

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Related Compounds

N-[(Z)-1-(2,5-dimethoxyphenyl)-3-[4-[2-(4-methoxyanilino)-2-oxoethyl]sulfanylanilino]-3-oxoprop-1-en-2-yl]benzamide
CID 21385918
N-[(Z)-3-[4-(2-anilino-2-oxoethyl)sulfanylanilino]-1-(2,5-dimethoxyphenyl)-3-oxoprop-1-en-2-yl]benzamide
CID 21385876
N-[(Z)-1-(2,5-dimethoxyphenyl)-3-[4-[2-(4-methylanilino)-2-oxoethyl]sulfanylanilino]-3-oxoprop-1-en-2-yl]benzamide
CID 21385902
N-[(Z)-1-(2,5-dimethoxyphenyl)-3-[4-[2-(4-ethoxyanilino)-2-oxoethyl]sulfanylanilino]-3-oxoprop-1-en-2-yl]benzamide
CID 21385927
N-[(E)-3-[3-(2-anilino-2-oxoethyl)sulfanylanilino]-1-(2,5-dimethoxyphenyl)-3-oxoprop-1-en-2-yl]benzamide
CID 19307971
N-[(Z)-3-[4-(2-anilino-2-oxoethyl)sulfanylanilino]-1-(2,4-dimethoxyphenyl)-3-oxoprop-1-en-2-yl]benzamide
CID 21385666
2-[[2-[4-[[(Z)-2-benzamido-3-(2,5-dimethoxyphenyl)prop-2-enoyl]amino]phenyl]sulfanylacetyl]amino]benzamide
CID 21385941
N-[(Z)-1-(2,5-dimethoxyphenyl)-3-[4-[2-(naphthalen-1-ylamino)-2-oxoethyl]sulfanylanilino]-3-oxoprop-1-en-2-yl]benzamide
CID 21385911
4-[[2-[3-[[(E)-2-benzamido-3-(2,5-dimethoxyphenyl)prop-2-enoyl]amino]phenyl]sulfanylacetyl]amino]benzoic acid
CID 19308027
N-[(Z)-1-(2,4-dimethoxyphenyl)-3-[4-[2-(4-iodoanilino)-2-oxoethyl]sulfanylanilino]-3-oxoprop-1-en-2-yl]benzamide
CID 21385712
N-[(Z)-3-[4-[2-(4-chloroanilino)-2-oxoethyl]sulfanylanilino]-1-(2,4-dimethoxyphenyl)-3-oxoprop-1-en-2-yl]benzamide
CID 21385674
N-[(E)-1-(2,5-dimethoxyphenyl)-3-oxo-3-[3-[2-oxo-2-(4-propan-2-ylanilino)ethyl]sulfanylanilino]prop-1-en-2-yl]benzamide
CID 19308001

Frequently Asked Questions

What is the IUPAC name of N-[(Z)-1-(2,5-dimethoxyphenyl)-3-oxo-3-[4-[2-oxo-2-(4-sulfamoylanilino)ethyl]sulfanylanilino]prop-1-en-2-yl]benzamide?
The IUPAC name of N-[(Z)-1-(2,5-dimethoxyphenyl)-3-oxo-3-[4-[2-oxo-2-(4-sulfamoylanilino)ethyl]sulfanylanilino]prop-1-en-2-yl]benzamide (CID 21385937) is N-[(Z)-1-(2,5-dimethoxyphenyl)-3-oxo-3-[4-[2-oxo-2-(4-sulfamoylanilino)ethyl]sulfanylanilino]prop-1-en-2-yl]benzamide.
What is the SMILES notation for N-[(Z)-1-(2,5-dimethoxyphenyl)-3-oxo-3-[4-[2-oxo-2-(4-sulfamoylanilino)ethyl]sulfanylanilino]prop-1-en-2-yl]benzamide?
The canonical SMILES for N-[(Z)-1-(2,5-dimethoxyphenyl)-3-oxo-3-[4-[2-oxo-2-(4-sulfamoylanilino)ethyl]sulfanylanilino]prop-1-en-2-yl]benzamide is COc1ccc(OC)c(/C=C(\NC(=O)c2ccccc2)C(=O)Nc2ccc(SCC(=O)Nc3ccc(S(N)(=O)=O)cc3)cc2)c1.
What is the InChIKey of N-[(Z)-1-(2,5-dimethoxyphenyl)-3-oxo-3-[4-[2-oxo-2-(4-sulfamoylanilino)ethyl]sulfanylanilino]prop-1-en-2-yl]benzamide?
The InChIKey is UKPFPROQPCFSAQ-USHMODERSA-N. The full InChI is InChI=1S/C32H30N4O7S2/c1-42-25-12-17-29(43-2)22(18-25)19-28(36-31(38)21-6-4-3-5-7-21)32(39)35-24-8-13-26(14-9-24)44-20-30(37)34-23-10-15-27(16-11-23)45(33,40)41/h3-19H,20H2,1-2H3,(H,34,37)(H,35,39)(H,36,38)(H2,33,40,41)/b28-19-.
What are the key properties of N-[(Z)-1-(2,5-dimethoxyphenyl)-3-oxo-3-[4-[2-oxo-2-(4-sulfamoylanilino)ethyl]sulfanylanilino]prop-1-en-2-yl]benzamide?
N-[(Z)-1-(2,5-dimethoxyphenyl)-3-oxo-3-[4-[2-oxo-2-(4-sulfamoylanilino)ethyl]sulfanylanilino]prop-1-en-2-yl]benzamide has a molecular weight of 646.75 g/mol, XLogP of 4.49, 12 rotatable bonds, 4 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(Z)-1-(2,5-dimethoxyphenyl)-3-oxo-3-[4-[2-oxo-2-(4-sulfamoylanilino)ethyl]sulfanylanilino]prop-1-en-2-yl]benzamide is sourced from PubChem (CID 21385937), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).