N-cyclopentyl-2-[cyclopentyl-[2-[2-(4-fluoroanilino)-2-oxoethyl]sulfinylacetyl]amino]acetamide

C22H30FN3O4S — CID 644408

IUPACN-cyclopentyl-2-[cyclopentyl-[2-[2-(4-fluoroanilino)-2-oxoethyl]sulfinylacetyl]amino]acetamide
SMILESO=C(CS(=O)CC(=O)N(CC(=O)NC1CCCC1)C1CCCC1)Nc1ccc(F)cc1
InChIInChI=1S/C22H30FN3O4S/c23-16-9-11-18(12-10-16)25-21(28)14-31(30)15-22(29)26(19-7-3-4-8-19)13-20(27)24-17-5-1-2-6-17/h9-12,17,19H,1-8,13-15H2,(H,24,27)(H,25,28)
InChIKeyOTPAMXDJXDKOAI-UHFFFAOYSA-N
MW451.56 g/mol
LogP2.34
Rot. Bonds9

About N-cyclopentyl-2-[cyclopentyl-[2-[2-(4-fluoroanilino)-2-oxoethyl]sulfinylacetyl]amino]acetamide

N-cyclopentyl-2-[cyclopentyl-[2-[2-(4-fluoroanilino)-2-oxoethyl]sulfinylacetyl]amino]acetamide (PubChem CID 644408) has the molecular formula C22H30FN3O4S and a molecular weight of 451.56 g/mol. Its IUPAC name is N-cyclopentyl-2-[cyclopentyl-[2-[2-(4-fluoroanilino)-2-oxoethyl]sulfinylacetyl]amino]acetamide.

Molecular Properties

Compound NameN-cyclopentyl-2-[cyclopentyl-[2-[2-(4-fluoroanilino)-2-oxoethyl]sulfinylacetyl]amino]acetamide
PubChem CID644408
Molecular FormulaC22H30FN3O4S
Molecular Weight451.56 g/mol
Exact Mass451.19
IUPAC NameN-cyclopentyl-2-[cyclopentyl-[2-[2-(4-fluoroanilino)-2-oxoethyl]sulfinylacetyl]amino]acetamide
SMILESO=C(CS(=O)CC(=O)N(CC(=O)NC1CCCC1)C1CCCC1)Nc1ccc(F)cc1
InChIInChI=1S/C22H30FN3O4S/c23-16-9-11-18(12-10-16)25-21(28)14-31(30)15-22(29)26(19-7-3-4-8-19)13-20(27)24-17-5-1-2-6-17/h9-12,17,19H,1-8,13-15H2,(H,24,27)(H,25,28)
InChIKeyOTPAMXDJXDKOAI-UHFFFAOYSA-N
XLogP2.34
TPSA95.58 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds9
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500451.56
LogP ≤ 52.34
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of N-cyclopentyl-2-[cyclopentyl-[2-[2-(4-fluoroanilino)-2-oxoethyl]sulfinylacetyl]amino]acetamide?
The IUPAC name of N-cyclopentyl-2-[cyclopentyl-[2-[2-(4-fluoroanilino)-2-oxoethyl]sulfinylacetyl]amino]acetamide (CID 644408) is N-cyclopentyl-2-[cyclopentyl-[2-[2-(4-fluoroanilino)-2-oxoethyl]sulfinylacetyl]amino]acetamide.
What is the SMILES notation for N-cyclopentyl-2-[cyclopentyl-[2-[2-(4-fluoroanilino)-2-oxoethyl]sulfinylacetyl]amino]acetamide?
The canonical SMILES for N-cyclopentyl-2-[cyclopentyl-[2-[2-(4-fluoroanilino)-2-oxoethyl]sulfinylacetyl]amino]acetamide is O=C(CS(=O)CC(=O)N(CC(=O)NC1CCCC1)C1CCCC1)Nc1ccc(F)cc1.
What is the InChIKey of N-cyclopentyl-2-[cyclopentyl-[2-[2-(4-fluoroanilino)-2-oxoethyl]sulfinylacetyl]amino]acetamide?
The InChIKey is OTPAMXDJXDKOAI-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H30FN3O4S/c23-16-9-11-18(12-10-16)25-21(28)14-31(30)15-22(29)26(19-7-3-4-8-19)13-20(27)24-17-5-1-2-6-17/h9-12,17,19H,1-8,13-15H2,(H,24,27)(H,25,28).
What are the key properties of N-cyclopentyl-2-[cyclopentyl-[2-[2-(4-fluoroanilino)-2-oxoethyl]sulfinylacetyl]amino]acetamide?
N-cyclopentyl-2-[cyclopentyl-[2-[2-(4-fluoroanilino)-2-oxoethyl]sulfinylacetyl]amino]acetamide has a molecular weight of 451.56 g/mol, XLogP of 2.34, 9 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-cyclopentyl-2-[cyclopentyl-[2-[2-(4-fluoroanilino)-2-oxoethyl]sulfinylacetyl]amino]acetamide is sourced from PubChem (CID 644408), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).