N-tert-butyl-2-(N-[2-[2-(4-fluoroanilino)-2-oxoethyl]sulfinylacetyl]anilino)acetamide

C22H26FN3O4S — CID 649456

IUPACN-tert-butyl-2-(N-[2-[2-(4-fluoroanilino)-2-oxoethyl]sulfinylacetyl]anilino)acetamide
SMILESCC(C)(C)NC(=O)CN(C(=O)CS(=O)CC(=O)Nc1ccc(F)cc1)c1ccccc1
InChIInChI=1S/C22H26FN3O4S/c1-22(2,3)25-19(27)13-26(18-7-5-4-6-8-18)21(29)15-31(30)14-20(28)24-17-11-9-16(23)10-12-17/h4-12H,13-15H2,1-3H3,(H,24,28)(H,25,27)
InChIKeyKHIWRUDTNKRDAD-UHFFFAOYSA-N
MW447.53 g/mol
LogP2.46
Rot. Bonds8

About N-tert-butyl-2-(N-[2-[2-(4-fluoroanilino)-2-oxoethyl]sulfinylacetyl]anilino)acetamide

N-tert-butyl-2-(N-[2-[2-(4-fluoroanilino)-2-oxoethyl]sulfinylacetyl]anilino)acetamide (PubChem CID 649456) has the molecular formula C22H26FN3O4S and a molecular weight of 447.53 g/mol. Its IUPAC name is N-tert-butyl-2-(N-[2-[2-(4-fluoroanilino)-2-oxoethyl]sulfinylacetyl]anilino)acetamide.

Molecular Properties

Compound NameN-tert-butyl-2-(N-[2-[2-(4-fluoroanilino)-2-oxoethyl]sulfinylacetyl]anilino)acetamide
PubChem CID649456
Molecular FormulaC22H26FN3O4S
Molecular Weight447.53 g/mol
Exact Mass447.16
IUPAC NameN-tert-butyl-2-(N-[2-[2-(4-fluoroanilino)-2-oxoethyl]sulfinylacetyl]anilino)acetamide
SMILESCC(C)(C)NC(=O)CN(C(=O)CS(=O)CC(=O)Nc1ccc(F)cc1)c1ccccc1
InChIInChI=1S/C22H26FN3O4S/c1-22(2,3)25-19(27)13-26(18-7-5-4-6-8-18)21(29)15-31(30)14-20(28)24-17-11-9-16(23)10-12-17/h4-12H,13-15H2,1-3H3,(H,24,28)(H,25,27)
InChIKeyKHIWRUDTNKRDAD-UHFFFAOYSA-N
XLogP2.46
TPSA95.58 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500447.53
LogP ≤ 52.46
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of N-tert-butyl-2-(N-[2-[2-(4-fluoroanilino)-2-oxoethyl]sulfinylacetyl]anilino)acetamide?
The IUPAC name of N-tert-butyl-2-(N-[2-[2-(4-fluoroanilino)-2-oxoethyl]sulfinylacetyl]anilino)acetamide (CID 649456) is N-tert-butyl-2-(N-[2-[2-(4-fluoroanilino)-2-oxoethyl]sulfinylacetyl]anilino)acetamide.
What is the SMILES notation for N-tert-butyl-2-(N-[2-[2-(4-fluoroanilino)-2-oxoethyl]sulfinylacetyl]anilino)acetamide?
The canonical SMILES for N-tert-butyl-2-(N-[2-[2-(4-fluoroanilino)-2-oxoethyl]sulfinylacetyl]anilino)acetamide is CC(C)(C)NC(=O)CN(C(=O)CS(=O)CC(=O)Nc1ccc(F)cc1)c1ccccc1.
What is the InChIKey of N-tert-butyl-2-(N-[2-[2-(4-fluoroanilino)-2-oxoethyl]sulfinylacetyl]anilino)acetamide?
The InChIKey is KHIWRUDTNKRDAD-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H26FN3O4S/c1-22(2,3)25-19(27)13-26(18-7-5-4-6-8-18)21(29)15-31(30)14-20(28)24-17-11-9-16(23)10-12-17/h4-12H,13-15H2,1-3H3,(H,24,28)(H,25,27).
What are the key properties of N-tert-butyl-2-(N-[2-[2-(4-fluoroanilino)-2-oxoethyl]sulfinylacetyl]anilino)acetamide?
N-tert-butyl-2-(N-[2-[2-(4-fluoroanilino)-2-oxoethyl]sulfinylacetyl]anilino)acetamide has a molecular weight of 447.53 g/mol, XLogP of 2.46, 8 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-tert-butyl-2-(N-[2-[2-(4-fluoroanilino)-2-oxoethyl]sulfinylacetyl]anilino)acetamide is sourced from PubChem (CID 649456), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).