2-[methylsulfonyl(naphthalen-1-yl)amino]-N-[(Z)-[4-[2-oxo-2-[[(1S)-1-phenylethyl]amino]ethoxy]phenyl]methylideneamino]acetamide

C30H30N4O5S — CID 126189652

IUPAC2-[methylsulfonyl(naphthalen-1-yl)amino]-N-[(Z)-[4-[2-oxo-2-[[(1S)-1-phenylethyl]amino]ethoxy]phenyl]methylideneamino]acetamide
SMILESC[C@H](NC(=O)COc1ccc(/C=N\NC(=O)CN(c2cccc3ccccc23)S(C)(=O)=O)cc1)c1ccccc1
InChIInChI=1S/C30H30N4O5S/c1-22(24-9-4-3-5-10-24)32-30(36)21-39-26-17-15-23(16-18-26)19-31-33-29(35)20-34(40(2,37)38)28-14-8-12-25-11-6-7-13-27(25)28/h3-19,22H,20-21H2,1-2H3,(H,32,36)(H,33,35)/b31-19-/t22-/m0/s1
InChIKeyBQZCAKODNJGORR-VYUDFNMKSA-N
MW558.66 g/mol
LogP4.01
Rot. Bonds11

About 2-[methylsulfonyl(naphthalen-1-yl)amino]-N-[(Z)-[4-[2-oxo-2-[[(1S)-1-phenylethyl]amino]ethoxy]phenyl]methylideneamino]acetamide

2-[methylsulfonyl(naphthalen-1-yl)amino]-N-[(Z)-[4-[2-oxo-2-[[(1S)-1-phenylethyl]amino]ethoxy]phenyl]methylideneamino]acetamide (PubChem CID 126189652) has the molecular formula C30H30N4O5S and a molecular weight of 558.66 g/mol. Its IUPAC name is 2-[methylsulfonyl(naphthalen-1-yl)amino]-N-[(Z)-[4-[2-oxo-2-[[(1S)-1-phenylethyl]amino]ethoxy]phenyl]methylideneamino]acetamide.

Molecular Properties

Compound Name2-[methylsulfonyl(naphthalen-1-yl)amino]-N-[(Z)-[4-[2-oxo-2-[[(1S)-1-phenylethyl]amino]ethoxy]phenyl]methylideneamino]acetamide
PubChem CID126189652
Molecular FormulaC30H30N4O5S
Molecular Weight558.66 g/mol
Exact Mass558.19
IUPAC Name2-[methylsulfonyl(naphthalen-1-yl)amino]-N-[(Z)-[4-[2-oxo-2-[[(1S)-1-phenylethyl]amino]ethoxy]phenyl]methylideneamino]acetamide
SMILESC[C@H](NC(=O)COc1ccc(/C=N\NC(=O)CN(c2cccc3ccccc23)S(C)(=O)=O)cc1)c1ccccc1
InChIInChI=1S/C30H30N4O5S/c1-22(24-9-4-3-5-10-24)32-30(36)21-39-26-17-15-23(16-18-26)19-31-33-29(35)20-34(40(2,37)38)28-14-8-12-25-11-6-7-13-27(25)28/h3-19,22H,20-21H2,1-2H3,(H,32,36)(H,33,35)/b31-19-/t22-/m0/s1
InChIKeyBQZCAKODNJGORR-VYUDFNMKSA-N
XLogP4.01
TPSA117.17 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds11
Heavy Atoms40
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500558.66
LogP ≤ 54.01
H-Bond Donors ≤ 52
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

2-[N-(benzenesulfonyl)-3-(trifluoromethyl)anilino]-N-[(Z)-[4-[2-oxo-2-[[(1R)-1-phenylethyl]amino]ethoxy]phenyl]methylideneamino]acetamide
CID 126191452
N-[(Z)-[4-(2-amino-2-oxoethoxy)phenyl]methylideneamino]-2-(2-bromo-N-methylsulfonylanilino)acetamide
CID 126189881
4-[(2-chlorophenyl)methyl-methylsulfonylamino]-N-[[4-[2-oxo-2-[[(1R)-1-phenylethyl]amino]ethoxy]phenyl]methylideneamino]benzamide
CID 129440945
2-(2-ethyl-N-methylsulfonylanilino)-N-[(Z)-[4-[2-oxo-2-(2-phenylethylamino)ethoxy]phenyl]methylideneamino]acetamide
CID 124534985
N'-[(Z)-[4-[2-oxo-2-(propan-2-ylamino)ethoxy]phenyl]methylideneamino]-N-[(1S)-1-phenylethyl]oxamide
CID 94832391
N-[1-(4-fluorophenyl)ethyl]-2-[methylsulfonyl(naphthalen-1-yl)amino]acetamide
CID 43904526
2-[methylsulfonyl(naphthalen-1-yl)amino]-N-[1-(4-methylsulfonylphenyl)ethyl]acetamide
CID 43896263
N-[(4-methoxyphenyl)methyl]-N'-[(Z)-[4-[2-oxo-2-[[(1S)-1-phenylethyl]amino]ethoxy]phenyl]methylideneamino]oxamide
CID 94863538
2-(2-chloro-N-methylsulfonylanilino)-N-[(Z)-[4-[2-(4-methylanilino)-2-oxoethoxy]phenyl]methylideneamino]acetamide
CID 126191518
2-[4-[(E)-[[2-(4-methylphenyl)sulfanylacetyl]hydrazinylidene]methyl]phenoxy]-N-(1-phenylethyl)acetamide
CID 5349368
2-(2-ethoxy-N-methylsulfonylanilino)-N-[(Z)-[4-[2-(4-methylanilino)-2-oxoethoxy]phenyl]methylideneamino]acetamide
CID 126191537
2-(5-chloro-2-methoxy-N-(4-methyl-3-nitrophenyl)sulfonylanilino)-N-[(Z)-[4-[2-oxo-2-[[(1R)-1-phenylethyl]amino]ethoxy]phenyl]methylideneamino]acetamide
CID 126129898

Frequently Asked Questions

What is the IUPAC name of 2-[methylsulfonyl(naphthalen-1-yl)amino]-N-[(Z)-[4-[2-oxo-2-[[(1S)-1-phenylethyl]amino]ethoxy]phenyl]methylideneamino]acetamide?
The IUPAC name of 2-[methylsulfonyl(naphthalen-1-yl)amino]-N-[(Z)-[4-[2-oxo-2-[[(1S)-1-phenylethyl]amino]ethoxy]phenyl]methylideneamino]acetamide (CID 126189652) is 2-[methylsulfonyl(naphthalen-1-yl)amino]-N-[(Z)-[4-[2-oxo-2-[[(1S)-1-phenylethyl]amino]ethoxy]phenyl]methylideneamino]acetamide.
What is the SMILES notation for 2-[methylsulfonyl(naphthalen-1-yl)amino]-N-[(Z)-[4-[2-oxo-2-[[(1S)-1-phenylethyl]amino]ethoxy]phenyl]methylideneamino]acetamide?
The canonical SMILES for 2-[methylsulfonyl(naphthalen-1-yl)amino]-N-[(Z)-[4-[2-oxo-2-[[(1S)-1-phenylethyl]amino]ethoxy]phenyl]methylideneamino]acetamide is C[C@H](NC(=O)COc1ccc(/C=N\NC(=O)CN(c2cccc3ccccc23)S(C)(=O)=O)cc1)c1ccccc1.
What is the InChIKey of 2-[methylsulfonyl(naphthalen-1-yl)amino]-N-[(Z)-[4-[2-oxo-2-[[(1S)-1-phenylethyl]amino]ethoxy]phenyl]methylideneamino]acetamide?
The InChIKey is BQZCAKODNJGORR-VYUDFNMKSA-N. The full InChI is InChI=1S/C30H30N4O5S/c1-22(24-9-4-3-5-10-24)32-30(36)21-39-26-17-15-23(16-18-26)19-31-33-29(35)20-34(40(2,37)38)28-14-8-12-25-11-6-7-13-27(25)28/h3-19,22H,20-21H2,1-2H3,(H,32,36)(H,33,35)/b31-19-/t22-/m0/s1.
What are the key properties of 2-[methylsulfonyl(naphthalen-1-yl)amino]-N-[(Z)-[4-[2-oxo-2-[[(1S)-1-phenylethyl]amino]ethoxy]phenyl]methylideneamino]acetamide?
2-[methylsulfonyl(naphthalen-1-yl)amino]-N-[(Z)-[4-[2-oxo-2-[[(1S)-1-phenylethyl]amino]ethoxy]phenyl]methylideneamino]acetamide has a molecular weight of 558.66 g/mol, XLogP of 4.01, 11 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[methylsulfonyl(naphthalen-1-yl)amino]-N-[(Z)-[4-[2-oxo-2-[[(1S)-1-phenylethyl]amino]ethoxy]phenyl]methylideneamino]acetamide is sourced from PubChem (CID 126189652), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).