(2R)-N-[(Z)-(4-bromo-5-methylfuran-2-yl)methylideneamino]-2-(N-methylsulfonyl-4-phenoxyanilino)propanamide

C22H22BrN3O5S — CID 126033327

IUPAC(2R)-N-[(Z)-(4-bromo-5-methylfuran-2-yl)methylideneamino]-2-(N-methylsulfonyl-4-phenoxyanilino)propanamide
SMILESCc1oc(/C=N\NC(=O)[C@@H](C)N(c2ccc(Oc3ccccc3)cc2)S(C)(=O)=O)cc1Br
InChIInChI=1S/C22H22BrN3O5S/c1-15(22(27)25-24-14-20-13-21(23)16(2)30-20)26(32(3,28)29)17-9-11-19(12-10-17)31-18-7-5-4-6-8-18/h4-15H,1-3H3,(H,25,27)/b24-14-/t15-/m1/s1
InChIKeyZZQCGZSTRXVDCH-CPISYKEBSA-N
MW520.41 g/mol
LogP4.45
Rot. Bonds8

About (2R)-N-[(Z)-(4-bromo-5-methylfuran-2-yl)methylideneamino]-2-(N-methylsulfonyl-4-phenoxyanilino)propanamide

(2R)-N-[(Z)-(4-bromo-5-methylfuran-2-yl)methylideneamino]-2-(N-methylsulfonyl-4-phenoxyanilino)propanamide (PubChem CID 126033327) has the molecular formula C22H22BrN3O5S and a molecular weight of 520.41 g/mol. Its IUPAC name is (2R)-N-[(Z)-(4-bromo-5-methylfuran-2-yl)methylideneamino]-2-(N-methylsulfonyl-4-phenoxyanilino)propanamide.

Molecular Properties

Compound Name(2R)-N-[(Z)-(4-bromo-5-methylfuran-2-yl)methylideneamino]-2-(N-methylsulfonyl-4-phenoxyanilino)propanamide
PubChem CID126033327
Molecular FormulaC22H22BrN3O5S
Molecular Weight520.41 g/mol
Exact Mass519.05
IUPAC Name(2R)-N-[(Z)-(4-bromo-5-methylfuran-2-yl)methylideneamino]-2-(N-methylsulfonyl-4-phenoxyanilino)propanamide
SMILESCc1oc(/C=N\NC(=O)[C@@H](C)N(c2ccc(Oc3ccccc3)cc2)S(C)(=O)=O)cc1Br
InChIInChI=1S/C22H22BrN3O5S/c1-15(22(27)25-24-14-20-13-21(23)16(2)30-20)26(32(3,28)29)17-9-11-19(12-10-17)31-18-7-5-4-6-8-18/h4-15H,1-3H3,(H,25,27)/b24-14-/t15-/m1/s1
InChIKeyZZQCGZSTRXVDCH-CPISYKEBSA-N
XLogP4.45
TPSA101.21 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500520.41
LogP ≤ 54.45
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Related Compounds

N-[(Z)-(4-bromo-5-methylfuran-2-yl)methylideneamino]-2-(N-methylsulfonyl-4-phenoxyanilino)acetamide
CID 92661088
2-[(Z)-[[(2R)-2-(N-methylsulfonyl-4-phenoxyanilino)propanoyl]hydrazinylidene]methyl]benzoic acid
CID 126032111
(2S)-N-[(Z)-(2,5-dimethoxyphenyl)methylideneamino]-2-(N-methylsulfonyl-4-phenoxyanilino)propanamide
CID 126034810
2-(N-methylsulfonyl-4-phenoxyanilino)-N-[[2-(trifluoromethyl)phenyl]methylideneamino]propanamide
CID 3783564
(2S)-N-[(Z)-[4-(cyanomethoxy)phenyl]methylideneamino]-2-(N-methylsulfonyl-4-phenoxyanilino)propanamide
CID 26478294
N-[(4-bromo-5-methylfuran-2-yl)methylideneamino]-2-methoxy-2-phenylacetamide
CID 2880053
(2R)-N-(4-bromo-3-chlorophenyl)-2-(N-methylsulfonyl-4-phenoxyanilino)propanamide
CID 126329949
2-(4-methyl-N-methylsulfonylanilino)-N-(4-phenoxyphenyl)propanamide
CID 2964511
(2R)-N-[(Z)-3,3-dimethylbutan-2-ylideneamino]-2-(N-methylsulfonyl-4-phenoxyanilino)propanamide
CID 126030024
(2S)-N-[(Z)-[4-[2-(benzylamino)-2-oxoethoxy]phenyl]methylideneamino]-2-(N-methylsulfonyl-4-phenoxyanilino)propanamide
CID 126030614
(2S)-N-[(Z)-(4-bromo-5-methylfuran-2-yl)methylideneamino]-2-phenylsulfanylpropanamide
CID 40592405
(2S)-2-(4-ethoxy-N-methylsulfonylanilino)-N-[(Z)-furan-2-ylmethylideneamino]propanamide
CID 7211192

Frequently Asked Questions

What is the IUPAC name of (2R)-N-[(Z)-(4-bromo-5-methylfuran-2-yl)methylideneamino]-2-(N-methylsulfonyl-4-phenoxyanilino)propanamide?
The IUPAC name of (2R)-N-[(Z)-(4-bromo-5-methylfuran-2-yl)methylideneamino]-2-(N-methylsulfonyl-4-phenoxyanilino)propanamide (CID 126033327) is (2R)-N-[(Z)-(4-bromo-5-methylfuran-2-yl)methylideneamino]-2-(N-methylsulfonyl-4-phenoxyanilino)propanamide.
What is the SMILES notation for (2R)-N-[(Z)-(4-bromo-5-methylfuran-2-yl)methylideneamino]-2-(N-methylsulfonyl-4-phenoxyanilino)propanamide?
The canonical SMILES for (2R)-N-[(Z)-(4-bromo-5-methylfuran-2-yl)methylideneamino]-2-(N-methylsulfonyl-4-phenoxyanilino)propanamide is Cc1oc(/C=N\NC(=O)[C@@H](C)N(c2ccc(Oc3ccccc3)cc2)S(C)(=O)=O)cc1Br.
What is the InChIKey of (2R)-N-[(Z)-(4-bromo-5-methylfuran-2-yl)methylideneamino]-2-(N-methylsulfonyl-4-phenoxyanilino)propanamide?
The InChIKey is ZZQCGZSTRXVDCH-CPISYKEBSA-N. The full InChI is InChI=1S/C22H22BrN3O5S/c1-15(22(27)25-24-14-20-13-21(23)16(2)30-20)26(32(3,28)29)17-9-11-19(12-10-17)31-18-7-5-4-6-8-18/h4-15H,1-3H3,(H,25,27)/b24-14-/t15-/m1/s1.
What are the key properties of (2R)-N-[(Z)-(4-bromo-5-methylfuran-2-yl)methylideneamino]-2-(N-methylsulfonyl-4-phenoxyanilino)propanamide?
(2R)-N-[(Z)-(4-bromo-5-methylfuran-2-yl)methylideneamino]-2-(N-methylsulfonyl-4-phenoxyanilino)propanamide has a molecular weight of 520.41 g/mol, XLogP of 4.45, 8 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (2R)-N-[(Z)-(4-bromo-5-methylfuran-2-yl)methylideneamino]-2-(N-methylsulfonyl-4-phenoxyanilino)propanamide is sourced from PubChem (CID 126033327), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).