propan-2-yl 2-(3-chloro-N-[3-(3-phenylpropanoylamino)phenyl]sulfonylanilino)acetate

C26H27ClN2O5S — CID 11684953

IUPACpropan-2-yl 2-(3-chloro-N-[3-(3-phenylpropanoylamino)phenyl]sulfonylanilino)acetate
SMILESCC(C)OC(=O)CN(c1cccc(Cl)c1)S(=O)(=O)c1cccc(NC(=O)CCc2ccccc2)c1
InChIInChI=1S/C26H27ClN2O5S/c1-19(2)34-26(31)18-29(23-12-6-10-21(27)16-23)35(32,33)24-13-7-11-22(17-24)28-25(30)15-14-20-8-4-3-5-9-20/h3-13,16-17,19H,14-15,18H2,1-2H3,(H,28,30)
InChIKeyIHVDJJHSTCLMHE-UHFFFAOYSA-N
MW515.03 g/mol
LogP5.06
Rot. Bonds10

About propan-2-yl 2-(3-chloro-N-[3-(3-phenylpropanoylamino)phenyl]sulfonylanilino)acetate

propan-2-yl 2-(3-chloro-N-[3-(3-phenylpropanoylamino)phenyl]sulfonylanilino)acetate (PubChem CID 11684953) has the molecular formula C26H27ClN2O5S and a molecular weight of 515.03 g/mol. Its IUPAC name is propan-2-yl 2-(3-chloro-N-[3-(3-phenylpropanoylamino)phenyl]sulfonylanilino)acetate.

Molecular Properties

Compound Namepropan-2-yl 2-(3-chloro-N-[3-(3-phenylpropanoylamino)phenyl]sulfonylanilino)acetate
PubChem CID11684953
Molecular FormulaC26H27ClN2O5S
Molecular Weight515.03 g/mol
Exact Mass514.13
IUPAC Namepropan-2-yl 2-(3-chloro-N-[3-(3-phenylpropanoylamino)phenyl]sulfonylanilino)acetate
SMILESCC(C)OC(=O)CN(c1cccc(Cl)c1)S(=O)(=O)c1cccc(NC(=O)CCc2ccccc2)c1
InChIInChI=1S/C26H27ClN2O5S/c1-19(2)34-26(31)18-29(23-12-6-10-21(27)16-23)35(32,33)24-13-7-11-22(17-24)28-25(30)15-14-20-8-4-3-5-9-20/h3-13,16-17,19H,14-15,18H2,1-2H3,(H,28,30)
InChIKeyIHVDJJHSTCLMHE-UHFFFAOYSA-N
XLogP5.06
TPSA92.78 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds10
Heavy Atoms35
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500515.03
LogP ≤ 55.06
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of propan-2-yl 2-(3-chloro-N-[3-(3-phenylpropanoylamino)phenyl]sulfonylanilino)acetate?
The IUPAC name of propan-2-yl 2-(3-chloro-N-[3-(3-phenylpropanoylamino)phenyl]sulfonylanilino)acetate (CID 11684953) is propan-2-yl 2-(3-chloro-N-[3-(3-phenylpropanoylamino)phenyl]sulfonylanilino)acetate.
What is the SMILES notation for propan-2-yl 2-(3-chloro-N-[3-(3-phenylpropanoylamino)phenyl]sulfonylanilino)acetate?
The canonical SMILES for propan-2-yl 2-(3-chloro-N-[3-(3-phenylpropanoylamino)phenyl]sulfonylanilino)acetate is CC(C)OC(=O)CN(c1cccc(Cl)c1)S(=O)(=O)c1cccc(NC(=O)CCc2ccccc2)c1.
What is the InChIKey of propan-2-yl 2-(3-chloro-N-[3-(3-phenylpropanoylamino)phenyl]sulfonylanilino)acetate?
The InChIKey is IHVDJJHSTCLMHE-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H27ClN2O5S/c1-19(2)34-26(31)18-29(23-12-6-10-21(27)16-23)35(32,33)24-13-7-11-22(17-24)28-25(30)15-14-20-8-4-3-5-9-20/h3-13,16-17,19H,14-15,18H2,1-2H3,(H,28,30).
What are the key properties of propan-2-yl 2-(3-chloro-N-[3-(3-phenylpropanoylamino)phenyl]sulfonylanilino)acetate?
propan-2-yl 2-(3-chloro-N-[3-(3-phenylpropanoylamino)phenyl]sulfonylanilino)acetate has a molecular weight of 515.03 g/mol, XLogP of 5.06, 10 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for propan-2-yl 2-(3-chloro-N-[3-(3-phenylpropanoylamino)phenyl]sulfonylanilino)acetate is sourced from PubChem (CID 11684953), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).