[4-[butanoyl-(4-methoxyphenyl)sulfonylamino]naphthalen-1-yl] butanoate

C25H27NO6S — CID 23989871

IUPAC[4-[butanoyl-(4-methoxyphenyl)sulfonylamino]naphthalen-1-yl] butanoate
SMILESCCCC(=O)Oc1ccc(N(C(=O)CCC)S(=O)(=O)c2ccc(OC)cc2)c2ccccc12
InChIInChI=1S/C25H27NO6S/c1-4-8-24(27)26(33(29,30)19-14-12-18(31-3)13-15-19)22-16-17-23(32-25(28)9-5-2)21-11-7-6-10-20(21)22/h6-7,10-17H,4-5,8-9H2,1-3H3
InChIKeyVRWFSUKTMKYCFU-UHFFFAOYSA-N
MW469.56 g/mol
LogP5.08
Rot. Bonds9

About [4-[butanoyl-(4-methoxyphenyl)sulfonylamino]naphthalen-1-yl] butanoate

[4-[butanoyl-(4-methoxyphenyl)sulfonylamino]naphthalen-1-yl] butanoate (PubChem CID 23989871) has the molecular formula C25H27NO6S and a molecular weight of 469.56 g/mol. Its IUPAC name is [4-[butanoyl-(4-methoxyphenyl)sulfonylamino]naphthalen-1-yl] butanoate.

Molecular Properties

Compound Name[4-[butanoyl-(4-methoxyphenyl)sulfonylamino]naphthalen-1-yl] butanoate
PubChem CID23989871
Molecular FormulaC25H27NO6S
Molecular Weight469.56 g/mol
Exact Mass469.16
IUPAC Name[4-[butanoyl-(4-methoxyphenyl)sulfonylamino]naphthalen-1-yl] butanoate
SMILESCCCC(=O)Oc1ccc(N(C(=O)CCC)S(=O)(=O)c2ccc(OC)cc2)c2ccccc12
InChIInChI=1S/C25H27NO6S/c1-4-8-24(27)26(33(29,30)19-14-12-18(31-3)13-15-19)22-16-17-23(32-25(28)9-5-2)21-11-7-6-10-20(21)22/h6-7,10-17H,4-5,8-9H2,1-3H3
InChIKeyVRWFSUKTMKYCFU-UHFFFAOYSA-N
XLogP5.08
TPSA89.98 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds9
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500469.56
LogP ≤ 55.08
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

[2-[butanoyl-(4-methylphenyl)sulfonylamino]phenyl] butanoate
CID 7731199
[4-[(4-methoxyphenyl)sulfonyl-(4-methylbenzoyl)amino]naphthalen-1-yl] 4-methylbenzoate
CID 23775472
[4-[butanoyl(naphthalen-2-ylsulfonyl)amino]phenyl] butanoate
CID 1098524
[4-[benzenesulfonyl(butanoyl)amino]-2-bromophenyl] butanoate
CID 1098518
N-(4-chlorophenyl)sulfonyl-N-(4-ethoxyphenyl)butanamide
CID 19210329
(2S)-2-[[4-[carboxymethyl-(4-methoxyphenyl)sulfonylamino]naphthalen-1-yl]amino]-4-methylsulfonylbutanoic acid
CID 155547540
methyl (3S)-3-[(4-fluorophenyl)methyl-[4-[(2-methoxy-2-oxoethyl)-(4-methoxyphenyl)sulfonylamino]naphthalen-1-yl]amino]butanoate
CID 164842852
ethyl 2-(2,5-dimethoxy-N-naphthalen-2-ylsulfonylanilino)acetate
CID 100531956
2-[(1-hydroxynaphthalen-2-yl)-(4-methoxyphenyl)sulfonylamino]acetic acid
CID 174785200
ethyl 2-[(4-methoxyphenyl)sulfonyl-[4-[(4-methoxyphenyl)sulfonyl-methylamino]isoquinolin-1-yl]amino]acetate
CID 139571145
3-[4-[acridine-9-carbonyl-(2,4-dimethoxyphenyl)sulfamoyl]phenyl]propanoic acid
CID 14459528
methyl 3-[benzyl-(4-methoxyphenyl)sulfonylamino]propanoate
CID 22907062

Frequently Asked Questions

What is the IUPAC name of [4-[butanoyl-(4-methoxyphenyl)sulfonylamino]naphthalen-1-yl] butanoate?
The IUPAC name of [4-[butanoyl-(4-methoxyphenyl)sulfonylamino]naphthalen-1-yl] butanoate (CID 23989871) is [4-[butanoyl-(4-methoxyphenyl)sulfonylamino]naphthalen-1-yl] butanoate.
What is the SMILES notation for [4-[butanoyl-(4-methoxyphenyl)sulfonylamino]naphthalen-1-yl] butanoate?
The canonical SMILES for [4-[butanoyl-(4-methoxyphenyl)sulfonylamino]naphthalen-1-yl] butanoate is CCCC(=O)Oc1ccc(N(C(=O)CCC)S(=O)(=O)c2ccc(OC)cc2)c2ccccc12.
What is the InChIKey of [4-[butanoyl-(4-methoxyphenyl)sulfonylamino]naphthalen-1-yl] butanoate?
The InChIKey is VRWFSUKTMKYCFU-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H27NO6S/c1-4-8-24(27)26(33(29,30)19-14-12-18(31-3)13-15-19)22-16-17-23(32-25(28)9-5-2)21-11-7-6-10-20(21)22/h6-7,10-17H,4-5,8-9H2,1-3H3.
What are the key properties of [4-[butanoyl-(4-methoxyphenyl)sulfonylamino]naphthalen-1-yl] butanoate?
[4-[butanoyl-(4-methoxyphenyl)sulfonylamino]naphthalen-1-yl] butanoate has a molecular weight of 469.56 g/mol, XLogP of 5.08, 9 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [4-[butanoyl-(4-methoxyphenyl)sulfonylamino]naphthalen-1-yl] butanoate is sourced from PubChem (CID 23989871), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).