[4-[acetyl(thiophen-2-ylsulfonyl)amino]naphthalen-1-yl] acetate

C18H15NO5S2 — CID 1309520

IUPAC[4-[acetyl(thiophen-2-ylsulfonyl)amino]naphthalen-1-yl] acetate
SMILESCC(=O)Oc1ccc(N(C(C)=O)S(=O)(=O)c2cccs2)c2ccccc12
InChIInChI=1S/C18H15NO5S2/c1-12(20)19(26(22,23)18-8-5-11-25-18)16-9-10-17(24-13(2)21)15-7-4-3-6-14(15)16/h3-11H,1-2H3
InChIKeyGSSXMQQLWQVGNW-UHFFFAOYSA-N
MW389.45 g/mol
LogP3.57
Rot. Bonds4

About [4-[acetyl(thiophen-2-ylsulfonyl)amino]naphthalen-1-yl] acetate

[4-[acetyl(thiophen-2-ylsulfonyl)amino]naphthalen-1-yl] acetate (PubChem CID 1309520) has the molecular formula C18H15NO5S2 and a molecular weight of 389.45 g/mol. Its IUPAC name is [4-[acetyl(thiophen-2-ylsulfonyl)amino]naphthalen-1-yl] acetate.

Molecular Properties

Compound Name[4-[acetyl(thiophen-2-ylsulfonyl)amino]naphthalen-1-yl] acetate
PubChem CID1309520
Molecular FormulaC18H15NO5S2
Molecular Weight389.45 g/mol
Exact Mass389.04
IUPAC Name[4-[acetyl(thiophen-2-ylsulfonyl)amino]naphthalen-1-yl] acetate
SMILESCC(=O)Oc1ccc(N(C(C)=O)S(=O)(=O)c2cccs2)c2ccccc12
InChIInChI=1S/C18H15NO5S2/c1-12(20)19(26(22,23)18-8-5-11-25-18)16-9-10-17(24-13(2)21)15-7-4-3-6-14(15)16/h3-11H,1-2H3
InChIKeyGSSXMQQLWQVGNW-UHFFFAOYSA-N
XLogP3.57
TPSA80.75 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500389.45
LogP ≤ 53.57
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of [4-[acetyl(thiophen-2-ylsulfonyl)amino]naphthalen-1-yl] acetate?
The IUPAC name of [4-[acetyl(thiophen-2-ylsulfonyl)amino]naphthalen-1-yl] acetate (CID 1309520) is [4-[acetyl(thiophen-2-ylsulfonyl)amino]naphthalen-1-yl] acetate.
What is the SMILES notation for [4-[acetyl(thiophen-2-ylsulfonyl)amino]naphthalen-1-yl] acetate?
The canonical SMILES for [4-[acetyl(thiophen-2-ylsulfonyl)amino]naphthalen-1-yl] acetate is CC(=O)Oc1ccc(N(C(C)=O)S(=O)(=O)c2cccs2)c2ccccc12.
What is the InChIKey of [4-[acetyl(thiophen-2-ylsulfonyl)amino]naphthalen-1-yl] acetate?
The InChIKey is GSSXMQQLWQVGNW-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H15NO5S2/c1-12(20)19(26(22,23)18-8-5-11-25-18)16-9-10-17(24-13(2)21)15-7-4-3-6-14(15)16/h3-11H,1-2H3.
What are the key properties of [4-[acetyl(thiophen-2-ylsulfonyl)amino]naphthalen-1-yl] acetate?
[4-[acetyl(thiophen-2-ylsulfonyl)amino]naphthalen-1-yl] acetate has a molecular weight of 389.45 g/mol, XLogP of 3.57, 4 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [4-[acetyl(thiophen-2-ylsulfonyl)amino]naphthalen-1-yl] acetate is sourced from PubChem (CID 1309520), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).