(4-chloronaphthalen-1-yl) 2-[2-(benzenesulfonyl)anilino]acetate

C24H18ClNO4S — CID 20851022

IUPAC(4-chloronaphthalen-1-yl) 2-[2-(benzenesulfonyl)anilino]acetate
SMILESO=C(CNc1ccccc1S(=O)(=O)c1ccccc1)Oc1ccc(Cl)c2ccccc12
InChIInChI=1S/C24H18ClNO4S/c25-20-14-15-22(19-11-5-4-10-18(19)20)30-24(27)16-26-21-12-6-7-13-23(21)31(28,29)17-8-2-1-3-9-17/h1-15,26H,16H2
InChIKeySINOOXJEXSITTC-UHFFFAOYSA-N
MW451.93 g/mol
LogP5.34
Rot. Bonds6

About (4-chloronaphthalen-1-yl) 2-[2-(benzenesulfonyl)anilino]acetate

(4-chloronaphthalen-1-yl) 2-[2-(benzenesulfonyl)anilino]acetate (PubChem CID 20851022) has the molecular formula C24H18ClNO4S and a molecular weight of 451.93 g/mol. Its IUPAC name is (4-chloronaphthalen-1-yl) 2-[2-(benzenesulfonyl)anilino]acetate.

Molecular Properties

Compound Name(4-chloronaphthalen-1-yl) 2-[2-(benzenesulfonyl)anilino]acetate
PubChem CID20851022
Molecular FormulaC24H18ClNO4S
Molecular Weight451.93 g/mol
Exact Mass451.06
IUPAC Name(4-chloronaphthalen-1-yl) 2-[2-(benzenesulfonyl)anilino]acetate
SMILESO=C(CNc1ccccc1S(=O)(=O)c1ccccc1)Oc1ccc(Cl)c2ccccc12
InChIInChI=1S/C24H18ClNO4S/c25-20-14-15-22(19-11-5-4-10-18(19)20)30-24(27)16-26-21-12-6-7-13-23(21)31(28,29)17-8-2-1-3-9-17/h1-15,26H,16H2
InChIKeySINOOXJEXSITTC-UHFFFAOYSA-N
XLogP5.34
TPSA72.47 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500451.93
LogP ≤ 55.34
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

(2,4-dichlorophenyl) 2-[2-(benzenesulfonyl)anilino]acetate
CID 20851016
(4-methylphenyl) 2-[2-(benzenesulfonyl)anilino]acetate
CID 20850942
[2-(2-chloroanilino)acetyl] 2-(2-chloroanilino)acetate
CID 175490190
2-[2-(4-chlorophenyl)sulfonylanilino]-N,N-dimethylacetamide
CID 20851212
[2-(benzenesulfonyl)phenyl]carbamic acid;hydrochloride
CID 140973464
(4-chloronaphthalen-1-yl) 4-methylsulfonylbenzoate
CID 18081225
(4-chloronaphthalen-1-yl) 2-methylprop-2-enoate
CID 13195611
(4-chloronaphthalen-1-yl) 2-(1-adamantyl)acetate
CID 7919987
(2-methylphenyl) 2-[(2-chlorophenyl)sulfonylamino]acetate
CID 110670356
(2S)-1-[2-[2-(benzenesulfonyl)anilino]acetyl]pyrrolidine-2-carboxylic acid
CID 70359636
2-[2-(4-fluorophenyl)sulfonylanilino]-N,N-dimethylacetamide
CID 20851233
hydroxycarbamoyl 2-(2-chloroanilino)acetate
CID 175058380

Frequently Asked Questions

What is the IUPAC name of (4-chloronaphthalen-1-yl) 2-[2-(benzenesulfonyl)anilino]acetate?
The IUPAC name of (4-chloronaphthalen-1-yl) 2-[2-(benzenesulfonyl)anilino]acetate (CID 20851022) is (4-chloronaphthalen-1-yl) 2-[2-(benzenesulfonyl)anilino]acetate.
What is the SMILES notation for (4-chloronaphthalen-1-yl) 2-[2-(benzenesulfonyl)anilino]acetate?
The canonical SMILES for (4-chloronaphthalen-1-yl) 2-[2-(benzenesulfonyl)anilino]acetate is O=C(CNc1ccccc1S(=O)(=O)c1ccccc1)Oc1ccc(Cl)c2ccccc12.
What is the InChIKey of (4-chloronaphthalen-1-yl) 2-[2-(benzenesulfonyl)anilino]acetate?
The InChIKey is SINOOXJEXSITTC-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H18ClNO4S/c25-20-14-15-22(19-11-5-4-10-18(19)20)30-24(27)16-26-21-12-6-7-13-23(21)31(28,29)17-8-2-1-3-9-17/h1-15,26H,16H2.
What are the key properties of (4-chloronaphthalen-1-yl) 2-[2-(benzenesulfonyl)anilino]acetate?
(4-chloronaphthalen-1-yl) 2-[2-(benzenesulfonyl)anilino]acetate has a molecular weight of 451.93 g/mol, XLogP of 5.34, 6 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (4-chloronaphthalen-1-yl) 2-[2-(benzenesulfonyl)anilino]acetate is sourced from PubChem (CID 20851022), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).