[4-[acetyl-(4-methoxyphenyl)sulfonylamino]naphthalen-1-yl] acetate

C21H19NO6S — CID 1307607

IUPAC[4-[acetyl-(4-methoxyphenyl)sulfonylamino]naphthalen-1-yl] acetate
SMILESCOc1ccc(S(=O)(=O)N(C(C)=O)c2ccc(OC(C)=O)c3ccccc23)cc1
InChIInChI=1S/C21H19NO6S/c1-14(23)22(29(25,26)17-10-8-16(27-3)9-11-17)20-12-13-21(28-15(2)24)19-7-5-4-6-18(19)20/h4-13H,1-3H3
InChIKeyWDBWRGSZYZIEFY-UHFFFAOYSA-N
MW413.45 g/mol
LogP3.52
Rot. Bonds5

About [4-[acetyl-(4-methoxyphenyl)sulfonylamino]naphthalen-1-yl] acetate

[4-[acetyl-(4-methoxyphenyl)sulfonylamino]naphthalen-1-yl] acetate (PubChem CID 1307607) has the molecular formula C21H19NO6S and a molecular weight of 413.45 g/mol. Its IUPAC name is [4-[acetyl-(4-methoxyphenyl)sulfonylamino]naphthalen-1-yl] acetate.

Molecular Properties

Compound Name[4-[acetyl-(4-methoxyphenyl)sulfonylamino]naphthalen-1-yl] acetate
PubChem CID1307607
Molecular FormulaC21H19NO6S
Molecular Weight413.45 g/mol
Exact Mass413.09
IUPAC Name[4-[acetyl-(4-methoxyphenyl)sulfonylamino]naphthalen-1-yl] acetate
SMILESCOc1ccc(S(=O)(=O)N(C(C)=O)c2ccc(OC(C)=O)c3ccccc23)cc1
InChIInChI=1S/C21H19NO6S/c1-14(23)22(29(25,26)17-10-8-16(27-3)9-11-17)20-12-13-21(28-15(2)24)19-7-5-4-6-18(19)20/h4-13H,1-3H3
InChIKeyWDBWRGSZYZIEFY-UHFFFAOYSA-N
XLogP3.52
TPSA89.98 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500413.45
LogP ≤ 53.52
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

N-[4-[(3-cyano-4-naphthalen-2-yloxy-phenyl)sulfamoyl]phenyl]ethanamide
CID 134693749
N-(4-{[4-(2-naphthyloxy)anilino]sulfonyl}phenyl)acetamide
CID 1217803
Acetic acid 4-[acetyl-(naphthalene-2-sulfonyl)-amino]-phenyl ester
CID 1098523
Acetic acid [4-[acetyl-(4-chlorophenyl)sulfonylamino]-1-naphthalenyl] ester
CID 2835151
4-{Acetyl[(4-methoxy-3-nitrophenyl)sulfonyl]amino}-1-naphthyl acetate
CID 2945648
4-{Acetyl[(2,4-dimethylphenyl)sulfonyl]amino}-1-naphthyl acetate
CID 992521
N-isobutyryl-N-(4-methoxyphenyl)-2-naphthalenesulfonamide
CID 993464
Acetic acid 4-(acetyl-benzenesulfonyl-amino)-naphthalen-1-yl ester
CID 1098513
Acetic acid 4-(acetyl-benzenesulfonyl-amino)-2-bromo-naphthalen-1-yl ester
CID 1098514
4-{Acetyl[(4-methylphenyl)sulfonyl]amino}-1-naphthyl acetate
CID 1183802
4-[Acetyl(2-thienylsulfonyl)amino]-1-naphthyl acetate
CID 1309520
4-[Acetyl(phenylsulfonyl)amino]-2-chloro-1-naphthyl acetate
CID 1381611

Frequently Asked Questions

What is the IUPAC name of [4-[acetyl-(4-methoxyphenyl)sulfonylamino]naphthalen-1-yl] acetate?
The IUPAC name of [4-[acetyl-(4-methoxyphenyl)sulfonylamino]naphthalen-1-yl] acetate (CID 1307607) is [4-[acetyl-(4-methoxyphenyl)sulfonylamino]naphthalen-1-yl] acetate.
What is the SMILES notation for [4-[acetyl-(4-methoxyphenyl)sulfonylamino]naphthalen-1-yl] acetate?
The canonical SMILES for [4-[acetyl-(4-methoxyphenyl)sulfonylamino]naphthalen-1-yl] acetate is COc1ccc(S(=O)(=O)N(C(C)=O)c2ccc(OC(C)=O)c3ccccc23)cc1.
What is the InChIKey of [4-[acetyl-(4-methoxyphenyl)sulfonylamino]naphthalen-1-yl] acetate?
The InChIKey is WDBWRGSZYZIEFY-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H19NO6S/c1-14(23)22(29(25,26)17-10-8-16(27-3)9-11-17)20-12-13-21(28-15(2)24)19-7-5-4-6-18(19)20/h4-13H,1-3H3.
What are the key properties of [4-[acetyl-(4-methoxyphenyl)sulfonylamino]naphthalen-1-yl] acetate?
[4-[acetyl-(4-methoxyphenyl)sulfonylamino]naphthalen-1-yl] acetate has a molecular weight of 413.45 g/mol, XLogP of 3.52, 5 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [4-[acetyl-(4-methoxyphenyl)sulfonylamino]naphthalen-1-yl] acetate is sourced from PubChem (CID 1307607), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).