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

C19H21N3O6S2 — CID 55458842

IUPAC[1-(cyclopropylcarbamoylamino)-1-oxopropan-2-yl] 3-(thiophen-2-ylmethylsulfamoyl)benzoate
SMILESCC(OC(=O)c1cccc(S(=O)(=O)NCc2cccs2)c1)C(=O)NC(=O)NC1CC1
InChIInChI=1S/C19H21N3O6S2/c1-12(17(23)22-19(25)21-14-7-8-14)28-18(24)13-4-2-6-16(10-13)30(26,27)20-11-15-5-3-9-29-15/h2-6,9-10,12,14,20H,7-8,11H2,1H3,(H2,21,22,23,25)
InChIKeyVFBKZPHMPDFHEL-UHFFFAOYSA-N
MW451.53 g/mol
LogP1.76
Rot. Bonds8

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

[1-(cyclopropylcarbamoylamino)-1-oxopropan-2-yl] 3-(thiophen-2-ylmethylsulfamoyl)benzoate (PubChem CID 55458842) has the molecular formula C19H21N3O6S2 and a molecular weight of 451.53 g/mol. Its IUPAC name is [1-(cyclopropylcarbamoylamino)-1-oxopropan-2-yl] 3-(thiophen-2-ylmethylsulfamoyl)benzoate.

Molecular Properties

Compound Name[1-(cyclopropylcarbamoylamino)-1-oxopropan-2-yl] 3-(thiophen-2-ylmethylsulfamoyl)benzoate
PubChem CID55458842
Molecular FormulaC19H21N3O6S2
Molecular Weight451.53 g/mol
Exact Mass451.09
IUPAC Name[1-(cyclopropylcarbamoylamino)-1-oxopropan-2-yl] 3-(thiophen-2-ylmethylsulfamoyl)benzoate
SMILESCC(OC(=O)c1cccc(S(=O)(=O)NCc2cccs2)c1)C(=O)NC(=O)NC1CC1
InChIInChI=1S/C19H21N3O6S2/c1-12(17(23)22-19(25)21-14-7-8-14)28-18(24)13-4-2-6-16(10-13)30(26,27)20-11-15-5-3-9-29-15/h2-6,9-10,12,14,20H,7-8,11H2,1H3,(H2,21,22,23,25)
InChIKeyVFBKZPHMPDFHEL-UHFFFAOYSA-N
XLogP1.76
TPSA130.67 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds8
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500451.53
LogP ≤ 51.76
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 107

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Related Compounds

[(2S)-1-(ethylamino)-1-oxopropan-2-yl] 3-(thiophen-2-ylmethylsulfamoyl)benzoate
CID 8520594
[(2R)-1-(cyclopentylcarbamoylamino)-1-oxopropan-2-yl] 3-(prop-2-enylsulfamoyl)benzoate
CID 8987385
[(2S)-1-(cyclopropylamino)-1-oxopropan-2-yl] 3-(furan-2-ylmethylsulfamoyl)benzoate
CID 7976489
[1-(4-methoxyanilino)-1-oxopropan-2-yl] 3-(thiophen-2-ylmethylsulfamoyl)benzoate
CID 55425233
[1-(naphthalen-2-ylamino)-1-oxopropan-2-yl] 3-(thiophen-2-ylmethylsulfamoyl)benzoate
CID 55368168
[1-(benzylcarbamoylamino)-1-oxopropan-2-yl] 3-(cyclopropylsulfamoyl)benzoate
CID 46625737
[1-(cyclohexylamino)-1-oxopropan-2-yl] 3-(prop-2-ynylsulfamoyl)benzoate
CID 42922356
[(2S)-1-(cyclopropylamino)-1-oxopropan-2-yl] 3-(dimethylsulfamoyl)benzoate
CID 7666884
[(2S)-1-(cyclopentylcarbamoylamino)-1-oxopropan-2-yl] 3-(methoxymethyl)benzoate
CID 8998692
[(2S)-1-(cycloheptylamino)-1-oxopropan-2-yl] 3-(tert-butylsulfamoyl)benzoate
CID 8988493
[(2R)-1-(cyclopentylcarbamoylamino)-1-oxopropan-2-yl] 4-(ethylsulfamoyl)benzoate
CID 8954828
bis[(2R)-1-(cyclopropylamino)-1-oxopropan-2-yl] benzene-1,3-dicarboxylate
CID 9016814

Frequently Asked Questions

What is the IUPAC name of [1-(cyclopropylcarbamoylamino)-1-oxopropan-2-yl] 3-(thiophen-2-ylmethylsulfamoyl)benzoate?
The IUPAC name of [1-(cyclopropylcarbamoylamino)-1-oxopropan-2-yl] 3-(thiophen-2-ylmethylsulfamoyl)benzoate (CID 55458842) is [1-(cyclopropylcarbamoylamino)-1-oxopropan-2-yl] 3-(thiophen-2-ylmethylsulfamoyl)benzoate.
What is the SMILES notation for [1-(cyclopropylcarbamoylamino)-1-oxopropan-2-yl] 3-(thiophen-2-ylmethylsulfamoyl)benzoate?
The canonical SMILES for [1-(cyclopropylcarbamoylamino)-1-oxopropan-2-yl] 3-(thiophen-2-ylmethylsulfamoyl)benzoate is CC(OC(=O)c1cccc(S(=O)(=O)NCc2cccs2)c1)C(=O)NC(=O)NC1CC1.
What is the InChIKey of [1-(cyclopropylcarbamoylamino)-1-oxopropan-2-yl] 3-(thiophen-2-ylmethylsulfamoyl)benzoate?
The InChIKey is VFBKZPHMPDFHEL-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H21N3O6S2/c1-12(17(23)22-19(25)21-14-7-8-14)28-18(24)13-4-2-6-16(10-13)30(26,27)20-11-15-5-3-9-29-15/h2-6,9-10,12,14,20H,7-8,11H2,1H3,(H2,21,22,23,25).
What are the key properties of [1-(cyclopropylcarbamoylamino)-1-oxopropan-2-yl] 3-(thiophen-2-ylmethylsulfamoyl)benzoate?
[1-(cyclopropylcarbamoylamino)-1-oxopropan-2-yl] 3-(thiophen-2-ylmethylsulfamoyl)benzoate has a molecular weight of 451.53 g/mol, XLogP of 1.76, 8 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for [1-(cyclopropylcarbamoylamino)-1-oxopropan-2-yl] 3-(thiophen-2-ylmethylsulfamoyl)benzoate is sourced from PubChem (CID 55458842), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).