4-[4-[2-[2-(2-methylanilino)prop-2-enoylamino]ethoxy]phenyl]sulfinyloxane-4-carboxamide

C24H29N3O5S — CID 142186236

IUPAC4-[4-[2-[2-(2-methylanilino)prop-2-enoylamino]ethoxy]phenyl]sulfinyloxane-4-carboxamide
SMILESC=C(Nc1ccccc1C)C(=O)NCCOc1ccc(S(=O)C2(C(N)=O)CCOCC2)cc1
InChIInChI=1S/C24H29N3O5S/c1-17-5-3-4-6-21(17)27-18(2)22(28)26-13-16-32-19-7-9-20(10-8-19)33(30)24(23(25)29)11-14-31-15-12-24/h3-10,27H,2,11-16H2,1H3,(H2,25,29)(H,26,28)
InChIKeyQVOJLKSUMKYVKR-UHFFFAOYSA-N
MW471.58 g/mol
LogP2.26
Rot. Bonds10

About 4-[4-[2-[2-(2-methylanilino)prop-2-enoylamino]ethoxy]phenyl]sulfinyloxane-4-carboxamide

4-[4-[2-[2-(2-methylanilino)prop-2-enoylamino]ethoxy]phenyl]sulfinyloxane-4-carboxamide (PubChem CID 142186236) has the molecular formula C24H29N3O5S and a molecular weight of 471.58 g/mol. Its IUPAC name is 4-[4-[2-[2-(2-methylanilino)prop-2-enoylamino]ethoxy]phenyl]sulfinyloxane-4-carboxamide.

Molecular Properties

Compound Name4-[4-[2-[2-(2-methylanilino)prop-2-enoylamino]ethoxy]phenyl]sulfinyloxane-4-carboxamide
PubChem CID142186236
Molecular FormulaC24H29N3O5S
Molecular Weight471.58 g/mol
Exact Mass471.18
IUPAC Name4-[4-[2-[2-(2-methylanilino)prop-2-enoylamino]ethoxy]phenyl]sulfinyloxane-4-carboxamide
SMILESC=C(Nc1ccccc1C)C(=O)NCCOc1ccc(S(=O)C2(C(N)=O)CCOCC2)cc1
InChIInChI=1S/C24H29N3O5S/c1-17-5-3-4-6-21(17)27-18(2)22(28)26-13-16-32-19-7-9-20(10-8-19)33(30)24(23(25)29)11-14-31-15-12-24/h3-10,27H,2,11-16H2,1H3,(H2,25,29)(H,26,28)
InChIKeyQVOJLKSUMKYVKR-UHFFFAOYSA-N
XLogP2.26
TPSA119.75 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds10
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500471.58
LogP ≤ 52.26
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

4-[4-[3-(cyclopentanecarbonylamino)propoxy]phenyl]sulfinyloxane-4-carboxamide
CID 142186395
4-[4-[4-(2-ethoxyethoxy)phenyl]phenyl]sulfinyloxane-4-carboxamide
CID 142845950
4-[4-[2-(3-carbamoylphenoxy)ethoxy]phenyl]sulfinyloxane-4-carboxamide
CID 142186355
4-[4-(3-benzylsulfanylpropoxy)phenyl]sulfinyloxane-4-carboxamide
CID 142186427
4-[4-[3-[3-(4-aminophenyl)phenyl]propoxy]phenyl]sulfinyloxane-4-carboxamide
CID 142895523
4-[4-[3-(3-cyclohexyl-2,5-dioxoimidazolidin-1-yl)propoxy]phenyl]sulfinyloxane-4-carboxamide
CID 142186257
4-[4-[(2S)-4-[(3,4-dimethoxybenzoyl)amino]butan-2-yl]oxyphenyl]sulfinyloxane-4-carboxamide
CID 142186183
N-hydroxy-4-[4-(4-naphthalen-2-ylbutoxy)phenyl]sulfinyloxane-4-carboxamide
CID 142895489
4-(aminomethyl)-N-[2-(4-methylphenoxy)ethyl]oxane-4-carboxamide;hydrochloride
CID 120918344
4-[4-[4-(2-methoxyethoxy)phenyl]phenyl]sulfinyl-1-(2-methoxyethyl)piperidine-4-carboxamide
CID 142845790
1-[[(3R)-3-hydroxyoxolan-3-yl]methyl]-3-(2-methylphenyl)urea
CID 129397872
4-(aminomethyl)-N-[2-(2,6-dimethylphenoxy)ethyl]oxane-4-carboxamide;hydrochloride
CID 120925815

Frequently Asked Questions

What is the IUPAC name of 4-[4-[2-[2-(2-methylanilino)prop-2-enoylamino]ethoxy]phenyl]sulfinyloxane-4-carboxamide?
The IUPAC name of 4-[4-[2-[2-(2-methylanilino)prop-2-enoylamino]ethoxy]phenyl]sulfinyloxane-4-carboxamide (CID 142186236) is 4-[4-[2-[2-(2-methylanilino)prop-2-enoylamino]ethoxy]phenyl]sulfinyloxane-4-carboxamide.
What is the SMILES notation for 4-[4-[2-[2-(2-methylanilino)prop-2-enoylamino]ethoxy]phenyl]sulfinyloxane-4-carboxamide?
The canonical SMILES for 4-[4-[2-[2-(2-methylanilino)prop-2-enoylamino]ethoxy]phenyl]sulfinyloxane-4-carboxamide is C=C(Nc1ccccc1C)C(=O)NCCOc1ccc(S(=O)C2(C(N)=O)CCOCC2)cc1.
What is the InChIKey of 4-[4-[2-[2-(2-methylanilino)prop-2-enoylamino]ethoxy]phenyl]sulfinyloxane-4-carboxamide?
The InChIKey is QVOJLKSUMKYVKR-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H29N3O5S/c1-17-5-3-4-6-21(17)27-18(2)22(28)26-13-16-32-19-7-9-20(10-8-19)33(30)24(23(25)29)11-14-31-15-12-24/h3-10,27H,2,11-16H2,1H3,(H2,25,29)(H,26,28).
What are the key properties of 4-[4-[2-[2-(2-methylanilino)prop-2-enoylamino]ethoxy]phenyl]sulfinyloxane-4-carboxamide?
4-[4-[2-[2-(2-methylanilino)prop-2-enoylamino]ethoxy]phenyl]sulfinyloxane-4-carboxamide has a molecular weight of 471.58 g/mol, XLogP of 2.26, 10 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[4-[2-[2-(2-methylanilino)prop-2-enoylamino]ethoxy]phenyl]sulfinyloxane-4-carboxamide is sourced from PubChem (CID 142186236), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).