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

C21H19NO5S — CID 1183802

IUPAC[4-[acetyl-(4-methylphenyl)sulfonylamino]naphthalen-1-yl] acetate
SMILESCC(=O)Oc1ccc(N(C(C)=O)S(=O)(=O)c2ccc(C)cc2)c2ccccc12
InChIInChI=1S/C21H19NO5S/c1-14-8-10-17(11-9-14)28(25,26)22(15(2)23)20-12-13-21(27-16(3)24)19-7-5-4-6-18(19)20/h4-13H,1-3H3
InChIKeyHATAYPKRBWHIBE-UHFFFAOYSA-N
MW397.45 g/mol
LogP3.82
Rot. Bonds4

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

[4-[acetyl-(4-methylphenyl)sulfonylamino]naphthalen-1-yl] acetate (PubChem CID 1183802) has the molecular formula C21H19NO5S and a molecular weight of 397.45 g/mol. Its IUPAC name is [4-[acetyl-(4-methylphenyl)sulfonylamino]naphthalen-1-yl] acetate.

Molecular Properties

Compound Name[4-[acetyl-(4-methylphenyl)sulfonylamino]naphthalen-1-yl] acetate
PubChem CID1183802
Molecular FormulaC21H19NO5S
Molecular Weight397.45 g/mol
Exact Mass397.10
IUPAC Name[4-[acetyl-(4-methylphenyl)sulfonylamino]naphthalen-1-yl] acetate
SMILESCC(=O)Oc1ccc(N(C(C)=O)S(=O)(=O)c2ccc(C)cc2)c2ccccc12
InChIInChI=1S/C21H19NO5S/c1-14-8-10-17(11-9-14)28(25,26)22(15(2)23)20-12-13-21(27-16(3)24)19-7-5-4-6-18(19)20/h4-13H,1-3H3
InChIKeyHATAYPKRBWHIBE-UHFFFAOYSA-N
XLogP3.82
TPSA80.75 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500397.45
LogP ≤ 53.82
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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
6-Ethoxy-2,2,4-trimethyl-1-[(4-methylphenyl)sulfonyl]-1,2-dihydroquinoline
CID 1069778
N-(4-{[4-(2-naphthyloxy)anilino]sulfonyl}phenyl)acetamide
CID 1217803
Acetic acid 4-[acetyl-(naphthalene-2-sulfonyl)-amino]-phenyl ester
CID 1098523
[4-(N-(4-methylphenyl)sulfonylanilino)phenyl] acetate
CID 2302739
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
Ebna1-IN-SC7
CID 1014327
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

Frequently Asked Questions

What is the IUPAC name of [4-[acetyl-(4-methylphenyl)sulfonylamino]naphthalen-1-yl] acetate?
The IUPAC name of [4-[acetyl-(4-methylphenyl)sulfonylamino]naphthalen-1-yl] acetate (CID 1183802) is [4-[acetyl-(4-methylphenyl)sulfonylamino]naphthalen-1-yl] acetate.
What is the SMILES notation for [4-[acetyl-(4-methylphenyl)sulfonylamino]naphthalen-1-yl] acetate?
The canonical SMILES for [4-[acetyl-(4-methylphenyl)sulfonylamino]naphthalen-1-yl] acetate is CC(=O)Oc1ccc(N(C(C)=O)S(=O)(=O)c2ccc(C)cc2)c2ccccc12.
What is the InChIKey of [4-[acetyl-(4-methylphenyl)sulfonylamino]naphthalen-1-yl] acetate?
The InChIKey is HATAYPKRBWHIBE-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H19NO5S/c1-14-8-10-17(11-9-14)28(25,26)22(15(2)23)20-12-13-21(27-16(3)24)19-7-5-4-6-18(19)20/h4-13H,1-3H3.
What are the key properties of [4-[acetyl-(4-methylphenyl)sulfonylamino]naphthalen-1-yl] acetate?
[4-[acetyl-(4-methylphenyl)sulfonylamino]naphthalen-1-yl] acetate has a molecular weight of 397.45 g/mol, XLogP of 3.82, 4 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [4-[acetyl-(4-methylphenyl)sulfonylamino]naphthalen-1-yl] acetate is sourced from PubChem (CID 1183802), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).