[1-(naphthalen-2-ylamino)-1-oxopropan-2-yl] 3-(thiophen-2-ylmethylsulfamoyl)benzoate

C25H22N2O5S2 — CID 55368168

IUPAC[1-(naphthalen-2-ylamino)-1-oxopropan-2-yl] 3-(thiophen-2-ylmethylsulfamoyl)benzoate
SMILESCC(OC(=O)c1cccc(S(=O)(=O)NCc2cccs2)c1)C(=O)Nc1ccc2ccccc2c1
InChIInChI=1S/C25H22N2O5S2/c1-17(24(28)27-21-12-11-18-6-2-3-7-19(18)14-21)32-25(29)20-8-4-10-23(15-20)34(30,31)26-16-22-9-5-13-33-22/h2-15,17,26H,16H2,1H3,(H,27,28)
InChIKeyLABMSCKXIKCLPB-UHFFFAOYSA-N
MW494.59 g/mol
LogP4.56
Rot. Bonds8

About [1-(naphthalen-2-ylamino)-1-oxopropan-2-yl] 3-(thiophen-2-ylmethylsulfamoyl)benzoate

[1-(naphthalen-2-ylamino)-1-oxopropan-2-yl] 3-(thiophen-2-ylmethylsulfamoyl)benzoate (PubChem CID 55368168) has the molecular formula C25H22N2O5S2 and a molecular weight of 494.59 g/mol. Its IUPAC name is [1-(naphthalen-2-ylamino)-1-oxopropan-2-yl] 3-(thiophen-2-ylmethylsulfamoyl)benzoate.

Molecular Properties

Compound Name[1-(naphthalen-2-ylamino)-1-oxopropan-2-yl] 3-(thiophen-2-ylmethylsulfamoyl)benzoate
PubChem CID55368168
Molecular FormulaC25H22N2O5S2
Molecular Weight494.59 g/mol
Exact Mass494.10
IUPAC Name[1-(naphthalen-2-ylamino)-1-oxopropan-2-yl] 3-(thiophen-2-ylmethylsulfamoyl)benzoate
SMILESCC(OC(=O)c1cccc(S(=O)(=O)NCc2cccs2)c1)C(=O)Nc1ccc2ccccc2c1
InChIInChI=1S/C25H22N2O5S2/c1-17(24(28)27-21-12-11-18-6-2-3-7-19(18)14-21)32-25(29)20-8-4-10-23(15-20)34(30,31)26-16-22-9-5-13-33-22/h2-15,17,26H,16H2,1H3,(H,27,28)
InChIKeyLABMSCKXIKCLPB-UHFFFAOYSA-N
XLogP4.56
TPSA101.57 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500494.59
LogP ≤ 54.56
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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Related Compounds

[1-(4-methoxyanilino)-1-oxopropan-2-yl] 3-(thiophen-2-ylmethylsulfamoyl)benzoate
CID 55425233
[(2S)-1-(ethylamino)-1-oxopropan-2-yl] 3-(thiophen-2-ylmethylsulfamoyl)benzoate
CID 8520594
[1-(cyclopropylcarbamoylamino)-1-oxopropan-2-yl] 3-(thiophen-2-ylmethylsulfamoyl)benzoate
CID 55458842
[2-oxo-2-(3-propan-2-ylanilino)ethyl] 3-(thiophen-2-ylmethylsulfamoyl)benzoate
CID 55481325
[1-(4-acetylanilino)-1-oxopropan-2-yl] 3-(ethylsulfamoyl)benzoate
CID 42900493
[1-(naphthalen-2-ylamino)-1-oxopropan-2-yl] 5-(ethylsulfamoyl)-2-methylbenzoate
CID 46794226
[(2R)-1-(naphthalen-2-ylamino)-1-oxopropan-2-yl] 5-sulfamoylthiophene-3-carboxylate
CID 27936534
[(2R)-1-[(9,10-dioxoanthracen-2-yl)amino]-1-oxopropan-2-yl] 3-(methylsulfamoyl)benzoate
CID 41166035
[(2R)-1-(naphthalen-2-ylamino)-1-oxopropan-2-yl] 4-(methylsulfonylmethyl)benzoate
CID 7753088
[(2S)-1-(naphthalen-2-ylamino)-1-oxopropan-2-yl] 4-methylbenzoate
CID 7972159
[1-(4-ethoxyanilino)-1-oxopropan-2-yl] 3-[(4-methoxyphenyl)sulfamoyl]benzoate
CID 43014117
N-(3-fluoro-4-methylphenyl)-3-(thiophen-2-ylmethylsulfamoyl)benzamide
CID 9427533

Frequently Asked Questions

What is the IUPAC name of [1-(naphthalen-2-ylamino)-1-oxopropan-2-yl] 3-(thiophen-2-ylmethylsulfamoyl)benzoate?
The IUPAC name of [1-(naphthalen-2-ylamino)-1-oxopropan-2-yl] 3-(thiophen-2-ylmethylsulfamoyl)benzoate (CID 55368168) is [1-(naphthalen-2-ylamino)-1-oxopropan-2-yl] 3-(thiophen-2-ylmethylsulfamoyl)benzoate.
What is the SMILES notation for [1-(naphthalen-2-ylamino)-1-oxopropan-2-yl] 3-(thiophen-2-ylmethylsulfamoyl)benzoate?
The canonical SMILES for [1-(naphthalen-2-ylamino)-1-oxopropan-2-yl] 3-(thiophen-2-ylmethylsulfamoyl)benzoate is CC(OC(=O)c1cccc(S(=O)(=O)NCc2cccs2)c1)C(=O)Nc1ccc2ccccc2c1.
What is the InChIKey of [1-(naphthalen-2-ylamino)-1-oxopropan-2-yl] 3-(thiophen-2-ylmethylsulfamoyl)benzoate?
The InChIKey is LABMSCKXIKCLPB-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H22N2O5S2/c1-17(24(28)27-21-12-11-18-6-2-3-7-19(18)14-21)32-25(29)20-8-4-10-23(15-20)34(30,31)26-16-22-9-5-13-33-22/h2-15,17,26H,16H2,1H3,(H,27,28).
What are the key properties of [1-(naphthalen-2-ylamino)-1-oxopropan-2-yl] 3-(thiophen-2-ylmethylsulfamoyl)benzoate?
[1-(naphthalen-2-ylamino)-1-oxopropan-2-yl] 3-(thiophen-2-ylmethylsulfamoyl)benzoate has a molecular weight of 494.59 g/mol, XLogP of 4.56, 8 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [1-(naphthalen-2-ylamino)-1-oxopropan-2-yl] 3-(thiophen-2-ylmethylsulfamoyl)benzoate is sourced from PubChem (CID 55368168), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).