N-[2-[[6-(2,6-dichloro-3,5-dimethoxyphenyl)quinazolin-2-yl]amino]-5-(prop-2-enoylsulfamoyl)phenyl]prop-2-enamide

C28H23Cl2N5O6S — CID 164616914

IUPACN-[2-[[6-(2,6-dichloro-3,5-dimethoxyphenyl)quinazolin-2-yl]amino]-5-(prop-2-enoylsulfamoyl)phenyl]prop-2-enamide
SMILESC=CC(=O)Nc1cc(S(=O)(=O)NC(=O)C=C)ccc1Nc1ncc2cc(-c3c(Cl)c(OC)cc(OC)c3Cl)ccc2n1
InChIInChI=1S/C28H23Cl2N5O6S/c1-5-23(36)32-20-12-17(42(38,39)35-24(37)6-2)8-10-19(20)34-28-31-14-16-11-15(7-9-18(16)33-28)25-26(29)21(40-3)13-22(41-4)27(25)30/h5-14H,1-2H2,3-4H3,(H,32,36)(H,35,37)(H,31,33,34)
InChIKeyIWGKODRBRFRZHB-UHFFFAOYSA-N
MW628.49 g/mol
LogP5.48
Rot. Bonds10

About N-[2-[[6-(2,6-dichloro-3,5-dimethoxyphenyl)quinazolin-2-yl]amino]-5-(prop-2-enoylsulfamoyl)phenyl]prop-2-enamide

N-[2-[[6-(2,6-dichloro-3,5-dimethoxyphenyl)quinazolin-2-yl]amino]-5-(prop-2-enoylsulfamoyl)phenyl]prop-2-enamide (PubChem CID 164616914) has the molecular formula C28H23Cl2N5O6S and a molecular weight of 628.49 g/mol. Its IUPAC name is N-[2-[[6-(2,6-dichloro-3,5-dimethoxyphenyl)quinazolin-2-yl]amino]-5-(prop-2-enoylsulfamoyl)phenyl]prop-2-enamide.

Molecular Properties

Compound NameN-[2-[[6-(2,6-dichloro-3,5-dimethoxyphenyl)quinazolin-2-yl]amino]-5-(prop-2-enoylsulfamoyl)phenyl]prop-2-enamide
PubChem CID164616914
Molecular FormulaC28H23Cl2N5O6S
Molecular Weight628.49 g/mol
Exact Mass627.07
IUPAC NameN-[2-[[6-(2,6-dichloro-3,5-dimethoxyphenyl)quinazolin-2-yl]amino]-5-(prop-2-enoylsulfamoyl)phenyl]prop-2-enamide
SMILESC=CC(=O)Nc1cc(S(=O)(=O)NC(=O)C=C)ccc1Nc1ncc2cc(-c3c(Cl)c(OC)cc(OC)c3Cl)ccc2n1
InChIInChI=1S/C28H23Cl2N5O6S/c1-5-23(36)32-20-12-17(42(38,39)35-24(37)6-2)8-10-19(20)34-28-31-14-16-11-15(7-9-18(16)33-28)25-26(29)21(40-3)13-22(41-4)27(25)30/h5-14H,1-2H2,3-4H3,(H,32,36)(H,35,37)(H,31,33,34)
InChIKeyIWGKODRBRFRZHB-UHFFFAOYSA-N
XLogP5.48
TPSA148.61 Ų
H-Bond Donors3
H-Bond Acceptors9
Rotatable Bonds10
Heavy Atoms42
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500628.49
LogP ≤ 55.48
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

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

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Related Compounds

N-[2-[[6-(2-chloro-6-iodo-3,5-dimethoxyphenyl)quinazolin-2-yl]amino]-3-fluorophenyl]prop-2-enamide
CID 152954744
N-[2-[[6-(2,6-dichloro-3,5-dimethoxyphenyl)quinazolin-2-yl]amino]-4-hydroxycyclopentyl]prop-2-enamide
CID 123460950
N-[(1S,2S,3S,5R)-2-[[6-(2,6-dichloro-3,5-dimethoxyphenyl)quinazolin-2-yl]amino]-3-bicyclo[3.1.0]hexanyl]prop-2-enamide
CID 118036416
N-[(1S,2R,3S,5R)-2-[[6-(2,6-dichloro-3,5-dimethoxyphenyl)quinazolin-2-yl]amino]-6-methyl-3-bicyclo[3.1.0]hexanyl]prop-2-enamide
CID 146529122
(1S)-3-[[6-(2,6-dichloro-3,5-dimethoxyphenyl)quinazolin-2-yl]amino]-N,N-dimethyl-4-(prop-2-enoylamino)cyclopentane-1-carboxamide
CID 118043402
(1S,3R,4S)-3-[[6-(2,6-dichloro-3,5-dimethoxyphenyl)quinazolin-2-yl]amino]-N,N-dimethoxy-4-(prop-2-enoylamino)cyclopentane-1-carboxamide
CID 142732433
N-[4-[[6-(2,6-dichloro-3,5-dimethoxyphenyl)quinazolin-2-yl]amino]-1-ethylsulfinylpyrrolidin-3-yl]prop-2-enamide
CID 144836172
N-[(1S,2R,5R)-2-[[6-(2,6-dichloro-3,5-dimethoxyphenyl)quinazolin-2-yl]amino]-5-[1-(dimethylamino)ethenyl]cyclohexyl]prop-2-enamide
CID 118041526
3-[2,4-dichloro-5-methoxy-3-[2-[[4-(prop-2-enoylamino)pyrrolidin-3-yl]amino]quinazolin-6-yl]phenoxy]propanoyl chloride
CID 146530172
N-[2-[[6-(2,6-dichloro-3,5-dimethoxyphenyl)-7-hydroxy-8-methyl-7H-pyrido[2,3-d]pyrimidin-2-yl]amino]-5-fluorophenyl]prop-2-enamide
CID 166958300
N-[2-[[7-(2,6-dichloro-3,5-dimethoxyphenyl)-2,5,11,13-tetrazatricyclo[7.4.0.02,6]trideca-1(13),3,5,7,9,11-hexaen-12-yl]amino]-5-pyrrolidin-1-ylphenyl]prop-2-enamide
CID 138583726
cyclopentane;6-(2,6-dichloro-3,5-dimethoxyphenyl)quinazolin-2-amine;prop-2-enamide
CID 144836225

Frequently Asked Questions

What is the IUPAC name of N-[2-[[6-(2,6-dichloro-3,5-dimethoxyphenyl)quinazolin-2-yl]amino]-5-(prop-2-enoylsulfamoyl)phenyl]prop-2-enamide?
The IUPAC name of N-[2-[[6-(2,6-dichloro-3,5-dimethoxyphenyl)quinazolin-2-yl]amino]-5-(prop-2-enoylsulfamoyl)phenyl]prop-2-enamide (CID 164616914) is N-[2-[[6-(2,6-dichloro-3,5-dimethoxyphenyl)quinazolin-2-yl]amino]-5-(prop-2-enoylsulfamoyl)phenyl]prop-2-enamide.
What is the SMILES notation for N-[2-[[6-(2,6-dichloro-3,5-dimethoxyphenyl)quinazolin-2-yl]amino]-5-(prop-2-enoylsulfamoyl)phenyl]prop-2-enamide?
The canonical SMILES for N-[2-[[6-(2,6-dichloro-3,5-dimethoxyphenyl)quinazolin-2-yl]amino]-5-(prop-2-enoylsulfamoyl)phenyl]prop-2-enamide is C=CC(=O)Nc1cc(S(=O)(=O)NC(=O)C=C)ccc1Nc1ncc2cc(-c3c(Cl)c(OC)cc(OC)c3Cl)ccc2n1.
What is the InChIKey of N-[2-[[6-(2,6-dichloro-3,5-dimethoxyphenyl)quinazolin-2-yl]amino]-5-(prop-2-enoylsulfamoyl)phenyl]prop-2-enamide?
The InChIKey is IWGKODRBRFRZHB-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H23Cl2N5O6S/c1-5-23(36)32-20-12-17(42(38,39)35-24(37)6-2)8-10-19(20)34-28-31-14-16-11-15(7-9-18(16)33-28)25-26(29)21(40-3)13-22(41-4)27(25)30/h5-14H,1-2H2,3-4H3,(H,32,36)(H,35,37)(H,31,33,34).
What are the key properties of N-[2-[[6-(2,6-dichloro-3,5-dimethoxyphenyl)quinazolin-2-yl]amino]-5-(prop-2-enoylsulfamoyl)phenyl]prop-2-enamide?
N-[2-[[6-(2,6-dichloro-3,5-dimethoxyphenyl)quinazolin-2-yl]amino]-5-(prop-2-enoylsulfamoyl)phenyl]prop-2-enamide has a molecular weight of 628.49 g/mol, XLogP of 5.48, 10 rotatable bonds, 3 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for N-[2-[[6-(2,6-dichloro-3,5-dimethoxyphenyl)quinazolin-2-yl]amino]-5-(prop-2-enoylsulfamoyl)phenyl]prop-2-enamide is sourced from PubChem (CID 164616914), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).