4-methoxy-N-[(R)-(4-methylphenyl)-[(2S)-3-oxo-1,3λ4-benzoxathiol-2-yl]methyl]aniline

C22H21NO3S — CID 101208168

IUPAC4-methoxy-N-[(R)-(4-methylphenyl)-[(2S)-3-oxo-1,3λ4-benzoxathiol-2-yl]methyl]aniline
SMILESCOc1ccc(N[C@H](c2ccc(C)cc2)[C@H]2Oc3ccccc3S2=O)cc1
InChIInChI=1S/C22H21NO3S/c1-15-7-9-16(10-8-15)21(23-17-11-13-18(25-2)14-12-17)22-26-19-5-3-4-6-20(19)27(22)24/h3-14,21-23H,1-2H3/t21-,22+,27?/m1/s1
InChIKeyRDRBYHSYVODOSG-OCTGXNKJSA-N
MW379.48 g/mol
LogP4.68
Rot. Bonds5

About 4-methoxy-N-[(R)-(4-methylphenyl)-[(2S)-3-oxo-1,3λ4-benzoxathiol-2-yl]methyl]aniline

4-methoxy-N-[(R)-(4-methylphenyl)-[(2S)-3-oxo-1,3λ4-benzoxathiol-2-yl]methyl]aniline (PubChem CID 101208168) has the molecular formula C22H21NO3S and a molecular weight of 379.48 g/mol. Its IUPAC name is 4-methoxy-N-[(R)-(4-methylphenyl)-[(2S)-3-oxo-1,3λ4-benzoxathiol-2-yl]methyl]aniline.

Molecular Properties

Compound Name4-methoxy-N-[(R)-(4-methylphenyl)-[(2S)-3-oxo-1,3λ4-benzoxathiol-2-yl]methyl]aniline
PubChem CID101208168
Molecular FormulaC22H21NO3S
Molecular Weight379.48 g/mol
Exact Mass379.12
IUPAC Name4-methoxy-N-[(R)-(4-methylphenyl)-[(2S)-3-oxo-1,3λ4-benzoxathiol-2-yl]methyl]aniline
SMILESCOc1ccc(N[C@H](c2ccc(C)cc2)[C@H]2Oc3ccccc3S2=O)cc1
InChIInChI=1S/C22H21NO3S/c1-15-7-9-16(10-8-15)21(23-17-11-13-18(25-2)14-12-17)22-26-19-5-3-4-6-20(19)27(22)24/h3-14,21-23H,1-2H3/t21-,22+,27?/m1/s1
InChIKeyRDRBYHSYVODOSG-OCTGXNKJSA-N
XLogP4.68
TPSA47.56 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500379.48
LogP ≤ 54.68
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'anil_di_alk_C(246)', 'substructure': 'N/A'}

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Related Compounds

4-methoxy-N-[(S)-[(2R,3S)-3-oxo-1,3λ4-benzoxathiol-2-yl]-[4-(trifluoromethyl)phenyl]methyl]aniline
CID 11133829
4-methoxy-N-[(S)-[(2R)-3-oxo-1,3λ4-benzoxathiol-2-yl]-thiophen-2-ylmethyl]aniline
CID 101208191
N-[cyclopropyl-(4-methylphenyl)methyl]-4-methoxyaniline
CID 43765997
4-[(R)-(4-methoxyanilino)-[(2S)-1-oxo-2,3-dihydro-1-benzothiophen-2-yl]methyl]-N,N-dimethylaniline
CID 102406083
N-[1,4-dioxan-2-yl-(4-methylphenyl)methyl]-4-methoxyaniline
CID 162409373
2-[(S)-(4-methoxyanilino)-(4-methylphenyl)methyl]cyclohexan-1-one
CID 134926686
(2R)-2-[(S)-(4-methoxyanilino)-phenylmethyl]-4-methyl-2H-furan-5-one
CID 100993365
N-[cyclopropyl-(4-methoxyphenyl)methyl]-3,5-dimethylaniline
CID 43764004
methyl 2-(4-methoxyanilino)-2-(4-methylphenyl)acetate
CID 60991897
2-(4-methoxyanilino)-1-(4-methylphenyl)-2-phenylethanol
CID 101146915
N-[cyclopropyl-(4-methoxyphenyl)methyl]-3-methoxyaniline
CID 43765565
2-[(4-methoxyanilino)-phenylmethyl]cycloheptan-1-one
CID 101057458

Frequently Asked Questions

What is the IUPAC name of 4-methoxy-N-[(R)-(4-methylphenyl)-[(2S)-3-oxo-1,3λ4-benzoxathiol-2-yl]methyl]aniline?
The IUPAC name of 4-methoxy-N-[(R)-(4-methylphenyl)-[(2S)-3-oxo-1,3λ4-benzoxathiol-2-yl]methyl]aniline (CID 101208168) is 4-methoxy-N-[(R)-(4-methylphenyl)-[(2S)-3-oxo-1,3λ4-benzoxathiol-2-yl]methyl]aniline.
What is the SMILES notation for 4-methoxy-N-[(R)-(4-methylphenyl)-[(2S)-3-oxo-1,3λ4-benzoxathiol-2-yl]methyl]aniline?
The canonical SMILES for 4-methoxy-N-[(R)-(4-methylphenyl)-[(2S)-3-oxo-1,3λ4-benzoxathiol-2-yl]methyl]aniline is COc1ccc(N[C@H](c2ccc(C)cc2)[C@H]2Oc3ccccc3S2=O)cc1.
What is the InChIKey of 4-methoxy-N-[(R)-(4-methylphenyl)-[(2S)-3-oxo-1,3λ4-benzoxathiol-2-yl]methyl]aniline?
The InChIKey is RDRBYHSYVODOSG-OCTGXNKJSA-N. The full InChI is InChI=1S/C22H21NO3S/c1-15-7-9-16(10-8-15)21(23-17-11-13-18(25-2)14-12-17)22-26-19-5-3-4-6-20(19)27(22)24/h3-14,21-23H,1-2H3/t21-,22+,27?/m1/s1.
What are the key properties of 4-methoxy-N-[(R)-(4-methylphenyl)-[(2S)-3-oxo-1,3λ4-benzoxathiol-2-yl]methyl]aniline?
4-methoxy-N-[(R)-(4-methylphenyl)-[(2S)-3-oxo-1,3λ4-benzoxathiol-2-yl]methyl]aniline has a molecular weight of 379.48 g/mol, XLogP of 4.68, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-methoxy-N-[(R)-(4-methylphenyl)-[(2S)-3-oxo-1,3λ4-benzoxathiol-2-yl]methyl]aniline is sourced from PubChem (CID 101208168), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).