(2R)-2-(4-methoxy-N-methylsulfonylanilino)-N-[(Z)-[4-(naphthalen-1-ylmethoxy)phenyl]methylideneamino]propanamide

C29H29N3O5S — CID 98123921

IUPAC(2R)-2-(4-methoxy-N-methylsulfonylanilino)-N-[(Z)-[4-(naphthalen-1-ylmethoxy)phenyl]methylideneamino]propanamide
SMILESCOc1ccc(N([C@H](C)C(=O)N/N=C\c2ccc(OCc3cccc4ccccc34)cc2)S(C)(=O)=O)cc1
InChIInChI=1S/C29H29N3O5S/c1-21(32(38(3,34)35)25-13-17-26(36-2)18-14-25)29(33)31-30-19-22-11-15-27(16-12-22)37-20-24-9-6-8-23-7-4-5-10-28(23)24/h4-19,21H,20H2,1-3H3,(H,31,33)/b30-19-/t21-/m1/s1
InChIKeyHEQFCVFUSOLDBQ-QYJXRTEHSA-N
MW531.63 g/mol
LogP4.73
Rot. Bonds10

About (2R)-2-(4-methoxy-N-methylsulfonylanilino)-N-[(Z)-[4-(naphthalen-1-ylmethoxy)phenyl]methylideneamino]propanamide

(2R)-2-(4-methoxy-N-methylsulfonylanilino)-N-[(Z)-[4-(naphthalen-1-ylmethoxy)phenyl]methylideneamino]propanamide (PubChem CID 98123921) has the molecular formula C29H29N3O5S and a molecular weight of 531.63 g/mol. Its IUPAC name is (2R)-2-(4-methoxy-N-methylsulfonylanilino)-N-[(Z)-[4-(naphthalen-1-ylmethoxy)phenyl]methylideneamino]propanamide.

Molecular Properties

Compound Name(2R)-2-(4-methoxy-N-methylsulfonylanilino)-N-[(Z)-[4-(naphthalen-1-ylmethoxy)phenyl]methylideneamino]propanamide
PubChem CID98123921
Molecular FormulaC29H29N3O5S
Molecular Weight531.63 g/mol
Exact Mass531.18
IUPAC Name(2R)-2-(4-methoxy-N-methylsulfonylanilino)-N-[(Z)-[4-(naphthalen-1-ylmethoxy)phenyl]methylideneamino]propanamide
SMILESCOc1ccc(N([C@H](C)C(=O)N/N=C\c2ccc(OCc3cccc4ccccc34)cc2)S(C)(=O)=O)cc1
InChIInChI=1S/C29H29N3O5S/c1-21(32(38(3,34)35)25-13-17-26(36-2)18-14-25)29(33)31-30-19-22-11-15-27(16-12-22)37-20-24-9-6-8-23-7-4-5-10-28(23)24/h4-19,21H,20H2,1-3H3,(H,31,33)/b30-19-/t21-/m1/s1
InChIKeyHEQFCVFUSOLDBQ-QYJXRTEHSA-N
XLogP4.73
TPSA97.30 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds10
Heavy Atoms38
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500531.63
LogP ≤ 54.73
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

(2S)-2-(4-methoxy-N-methylsulfonylanilino)-N-[(Z)-(4-propan-2-ylphenyl)methylideneamino]propanamide
CID 40566273
2-(4-methoxy-N-methylsulfonylanilino)-N-[(E)-(4-propan-2-yloxyphenyl)methylideneamino]propanamide
CID 5341555
(2R)-N-[(Z)-[4-[2-(4-methoxyanilino)-2-oxoethoxy]phenyl]methylideneamino]-2-(N-methylsulfonyl-4-phenoxyanilino)propanamide
CID 126032195
(2S)-N-[(Z)-[4-[2-(benzylamino)-2-oxoethoxy]phenyl]methylideneamino]-2-(N-methylsulfonyl-4-phenoxyanilino)propanamide
CID 126030614
N-[(E)-[4-[(3-chlorophenyl)methoxy]phenyl]methylideneamino]-2-(4-ethoxy-N-methylsulfonylanilino)propanamide
CID 43881044
N-[(3,4-diethoxyphenyl)methylideneamino]-2-(4-methoxy-N-methylsulfonylanilino)propanamide
CID 2857028
(2S)-N-[(Z)-(2-hydroxyphenyl)methylideneamino]-2-(4-methoxy-N-methylsulfonylanilino)propanamide
CID 136900641
(2S)-N-[(Z)-[4-(cyanomethoxy)phenyl]methylideneamino]-2-(N-methylsulfonyl-4-phenoxyanilino)propanamide
CID 26478294
(2S)-2-(4-methoxy-N-methylsulfonylanilino)-N-[[4-(thietan-3-yloxy)phenyl]methylideneamino]propanamide
CID 129439679
4-[(2-methylphenyl)methyl-methylsulfonylamino]-N-[(Z)-[4-(naphthalen-1-ylmethoxy)phenyl]methylideneamino]benzamide
CID 126140667
(2S)-2-(4-ethoxy-N-methylsulfonylanilino)-N-[(Z)-(4-hydroxy-3-methoxyphenyl)methylideneamino]propanamide
CID 137152048
(2S)-2-hydroxy-N-[(Z)-[4-(naphthalen-1-ylmethoxy)phenyl]methylideneamino]-2-phenylacetamide
CID 126153771

Frequently Asked Questions

What is the IUPAC name of (2R)-2-(4-methoxy-N-methylsulfonylanilino)-N-[(Z)-[4-(naphthalen-1-ylmethoxy)phenyl]methylideneamino]propanamide?
The IUPAC name of (2R)-2-(4-methoxy-N-methylsulfonylanilino)-N-[(Z)-[4-(naphthalen-1-ylmethoxy)phenyl]methylideneamino]propanamide (CID 98123921) is (2R)-2-(4-methoxy-N-methylsulfonylanilino)-N-[(Z)-[4-(naphthalen-1-ylmethoxy)phenyl]methylideneamino]propanamide.
What is the SMILES notation for (2R)-2-(4-methoxy-N-methylsulfonylanilino)-N-[(Z)-[4-(naphthalen-1-ylmethoxy)phenyl]methylideneamino]propanamide?
The canonical SMILES for (2R)-2-(4-methoxy-N-methylsulfonylanilino)-N-[(Z)-[4-(naphthalen-1-ylmethoxy)phenyl]methylideneamino]propanamide is COc1ccc(N([C@H](C)C(=O)N/N=C\c2ccc(OCc3cccc4ccccc34)cc2)S(C)(=O)=O)cc1.
What is the InChIKey of (2R)-2-(4-methoxy-N-methylsulfonylanilino)-N-[(Z)-[4-(naphthalen-1-ylmethoxy)phenyl]methylideneamino]propanamide?
The InChIKey is HEQFCVFUSOLDBQ-QYJXRTEHSA-N. The full InChI is InChI=1S/C29H29N3O5S/c1-21(32(38(3,34)35)25-13-17-26(36-2)18-14-25)29(33)31-30-19-22-11-15-27(16-12-22)37-20-24-9-6-8-23-7-4-5-10-28(23)24/h4-19,21H,20H2,1-3H3,(H,31,33)/b30-19-/t21-/m1/s1.
What are the key properties of (2R)-2-(4-methoxy-N-methylsulfonylanilino)-N-[(Z)-[4-(naphthalen-1-ylmethoxy)phenyl]methylideneamino]propanamide?
(2R)-2-(4-methoxy-N-methylsulfonylanilino)-N-[(Z)-[4-(naphthalen-1-ylmethoxy)phenyl]methylideneamino]propanamide has a molecular weight of 531.63 g/mol, XLogP of 4.73, 10 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (2R)-2-(4-methoxy-N-methylsulfonylanilino)-N-[(Z)-[4-(naphthalen-1-ylmethoxy)phenyl]methylideneamino]propanamide is sourced from PubChem (CID 98123921), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).