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

C22H25ClFN3O4S — CID 650382

IUPACN-tert-butyl-2-(4-chloro-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)c1ccc(Cl)cc1
InChIInChI=1S/C22H25ClFN3O4S/c1-22(2,3)26-19(28)12-27(18-10-4-15(23)5-11-18)21(30)14-32(31)13-20(29)25-17-8-6-16(24)7-9-17/h4-11H,12-14H2,1-3H3,(H,25,29)(H,26,28)
InChIKeyUXFNKQRFJARMAL-UHFFFAOYSA-N
MW481.98 g/mol
LogP3.11
Rot. Bonds8

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

N-tert-butyl-2-(4-chloro-N-[2-[2-(4-fluoroanilino)-2-oxoethyl]sulfinylacetyl]anilino)acetamide (PubChem CID 650382) has the molecular formula C22H25ClFN3O4S and a molecular weight of 481.98 g/mol. Its IUPAC name is N-tert-butyl-2-(4-chloro-N-[2-[2-(4-fluoroanilino)-2-oxoethyl]sulfinylacetyl]anilino)acetamide.

Molecular Properties

Compound NameN-tert-butyl-2-(4-chloro-N-[2-[2-(4-fluoroanilino)-2-oxoethyl]sulfinylacetyl]anilino)acetamide
PubChem CID650382
Molecular FormulaC22H25ClFN3O4S
Molecular Weight481.98 g/mol
Exact Mass481.12
IUPAC NameN-tert-butyl-2-(4-chloro-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)c1ccc(Cl)cc1
InChIInChI=1S/C22H25ClFN3O4S/c1-22(2,3)26-19(28)12-27(18-10-4-15(23)5-11-18)21(30)14-32(31)13-20(29)25-17-8-6-16(24)7-9-17/h4-11H,12-14H2,1-3H3,(H,25,29)(H,26,28)
InChIKeyUXFNKQRFJARMAL-UHFFFAOYSA-N
XLogP3.11
TPSA95.58 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500481.98
LogP ≤ 53.11
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-(4-chloro-N-[2-[2-(4-fluoroanilino)-2-oxoethyl]sulfinylacetyl]anilino)acetamide?
The IUPAC name of N-tert-butyl-2-(4-chloro-N-[2-[2-(4-fluoroanilino)-2-oxoethyl]sulfinylacetyl]anilino)acetamide (CID 650382) is N-tert-butyl-2-(4-chloro-N-[2-[2-(4-fluoroanilino)-2-oxoethyl]sulfinylacetyl]anilino)acetamide.
What is the SMILES notation for N-tert-butyl-2-(4-chloro-N-[2-[2-(4-fluoroanilino)-2-oxoethyl]sulfinylacetyl]anilino)acetamide?
The canonical SMILES for N-tert-butyl-2-(4-chloro-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)c1ccc(Cl)cc1.
What is the InChIKey of N-tert-butyl-2-(4-chloro-N-[2-[2-(4-fluoroanilino)-2-oxoethyl]sulfinylacetyl]anilino)acetamide?
The InChIKey is UXFNKQRFJARMAL-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H25ClFN3O4S/c1-22(2,3)26-19(28)12-27(18-10-4-15(23)5-11-18)21(30)14-32(31)13-20(29)25-17-8-6-16(24)7-9-17/h4-11H,12-14H2,1-3H3,(H,25,29)(H,26,28).
What are the key properties of N-tert-butyl-2-(4-chloro-N-[2-[2-(4-fluoroanilino)-2-oxoethyl]sulfinylacetyl]anilino)acetamide?
N-tert-butyl-2-(4-chloro-N-[2-[2-(4-fluoroanilino)-2-oxoethyl]sulfinylacetyl]anilino)acetamide has a molecular weight of 481.98 g/mol, XLogP of 3.11, 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-(4-chloro-N-[2-[2-(4-fluoroanilino)-2-oxoethyl]sulfinylacetyl]anilino)acetamide is sourced from PubChem (CID 650382), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).