[4-[butanoyl(naphthalen-2-ylsulfonyl)amino]phenyl] butanoate

C24H25NO5S — CID 1098524

IUPAC[4-[butanoyl(naphthalen-2-ylsulfonyl)amino]phenyl] butanoate
SMILESCCCC(=O)Oc1ccc(N(C(=O)CCC)S(=O)(=O)c2ccc3ccccc3c2)cc1
InChIInChI=1S/C24H25NO5S/c1-3-7-23(26)25(20-12-14-21(15-13-20)30-24(27)8-4-2)31(28,29)22-16-11-18-9-5-6-10-19(18)17-22/h5-6,9-17H,3-4,7-8H2,1-2H3
InChIKeyAEAGSRGXKSBJLE-UHFFFAOYSA-N
MW439.53 g/mol
LogP5.07
Rot. Bonds8

About [4-[butanoyl(naphthalen-2-ylsulfonyl)amino]phenyl] butanoate

[4-[butanoyl(naphthalen-2-ylsulfonyl)amino]phenyl] butanoate (PubChem CID 1098524) has the molecular formula C24H25NO5S and a molecular weight of 439.53 g/mol. Its IUPAC name is [4-[butanoyl(naphthalen-2-ylsulfonyl)amino]phenyl] butanoate.

Molecular Properties

Compound Name[4-[butanoyl(naphthalen-2-ylsulfonyl)amino]phenyl] butanoate
PubChem CID1098524
Molecular FormulaC24H25NO5S
Molecular Weight439.53 g/mol
Exact Mass439.15
IUPAC Name[4-[butanoyl(naphthalen-2-ylsulfonyl)amino]phenyl] butanoate
SMILESCCCC(=O)Oc1ccc(N(C(=O)CCC)S(=O)(=O)c2ccc3ccccc3c2)cc1
InChIInChI=1S/C24H25NO5S/c1-3-7-23(26)25(20-12-14-21(15-13-20)30-24(27)8-4-2)31(28,29)22-16-11-18-9-5-6-10-19(18)17-22/h5-6,9-17H,3-4,7-8H2,1-2H3
InChIKeyAEAGSRGXKSBJLE-UHFFFAOYSA-N
XLogP5.07
TPSA80.75 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500439.53
LogP ≤ 55.07
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

[4-[butanoyl-(4-fluoro-2-methylphenyl)sulfonylamino]phenyl] butanoate
CID 1296905
[4-[butanoyl-(4-methoxyphenyl)sulfonylamino]naphthalen-1-yl] butanoate
CID 23989871
[4-[benzenesulfonyl(butanoyl)amino]-2-bromophenyl] butanoate
CID 1098518
N-(4-chlorophenyl)sulfonyl-N-(4-ethoxyphenyl)butanamide
CID 19210329
ethyl 2-(4-methoxy-N-naphthalen-2-ylsulfonylanilino)acetate
CID 100531336
[2-[butanoyl-(4-methylphenyl)sulfonylamino]phenyl] butanoate
CID 7731199
4-methyl-N-[4-[(4-methylbenzoyl)-naphthalen-2-ylsulfonylamino]phenyl]-N-naphthalen-2-ylsulfonylbenzamide
CID 5128744
phenyl butanoate
CID 20354
phenyl butanoate;zirconium
CID 175596905
alumane;phenyl butanoate
CID 174579212
ethyl 2-[4-(cyanomethyl)-N-naphthalen-2-ylsulfonylanilino]acetate
CID 100533244
4-chloro-N-[4-[(4-chlorobenzoyl)-naphthalen-2-ylsulfonylamino]phenyl]-N-naphthalen-2-ylsulfonylbenzamide
CID 3436129

Frequently Asked Questions

What is the IUPAC name of [4-[butanoyl(naphthalen-2-ylsulfonyl)amino]phenyl] butanoate?
The IUPAC name of [4-[butanoyl(naphthalen-2-ylsulfonyl)amino]phenyl] butanoate (CID 1098524) is [4-[butanoyl(naphthalen-2-ylsulfonyl)amino]phenyl] butanoate.
What is the SMILES notation for [4-[butanoyl(naphthalen-2-ylsulfonyl)amino]phenyl] butanoate?
The canonical SMILES for [4-[butanoyl(naphthalen-2-ylsulfonyl)amino]phenyl] butanoate is CCCC(=O)Oc1ccc(N(C(=O)CCC)S(=O)(=O)c2ccc3ccccc3c2)cc1.
What is the InChIKey of [4-[butanoyl(naphthalen-2-ylsulfonyl)amino]phenyl] butanoate?
The InChIKey is AEAGSRGXKSBJLE-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H25NO5S/c1-3-7-23(26)25(20-12-14-21(15-13-20)30-24(27)8-4-2)31(28,29)22-16-11-18-9-5-6-10-19(18)17-22/h5-6,9-17H,3-4,7-8H2,1-2H3.
What are the key properties of [4-[butanoyl(naphthalen-2-ylsulfonyl)amino]phenyl] butanoate?
[4-[butanoyl(naphthalen-2-ylsulfonyl)amino]phenyl] butanoate has a molecular weight of 439.53 g/mol, XLogP of 5.07, 8 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [4-[butanoyl(naphthalen-2-ylsulfonyl)amino]phenyl] butanoate is sourced from PubChem (CID 1098524), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).