2-[2-(4-fluoroanilino)-2-oxoethyl]sulfanyl-N-[(2-phenyloxan-3-yl)methyl]propanamide

C23H27FN2O3S — CID 86843807

IUPAC2-[2-(4-fluoroanilino)-2-oxoethyl]sulfanyl-N-[(2-phenyloxan-3-yl)methyl]propanamide
SMILESCC(SCC(=O)Nc1ccc(F)cc1)C(=O)NCC1CCCOC1c1ccccc1
InChIInChI=1S/C23H27FN2O3S/c1-16(30-15-21(27)26-20-11-9-19(24)10-12-20)23(28)25-14-18-8-5-13-29-22(18)17-6-3-2-4-7-17/h2-4,6-7,9-12,16,18,22H,5,8,13-15H2,1H3,(H,25,28)(H,26,27)
InChIKeySRLLECSHOFZUCR-UHFFFAOYSA-N
MW430.55 g/mol
LogP4.17
Rot. Bonds8

About 2-[2-(4-fluoroanilino)-2-oxoethyl]sulfanyl-N-[(2-phenyloxan-3-yl)methyl]propanamide

2-[2-(4-fluoroanilino)-2-oxoethyl]sulfanyl-N-[(2-phenyloxan-3-yl)methyl]propanamide (PubChem CID 86843807) has the molecular formula C23H27FN2O3S and a molecular weight of 430.55 g/mol. Its IUPAC name is 2-[2-(4-fluoroanilino)-2-oxoethyl]sulfanyl-N-[(2-phenyloxan-3-yl)methyl]propanamide.

Molecular Properties

Compound Name2-[2-(4-fluoroanilino)-2-oxoethyl]sulfanyl-N-[(2-phenyloxan-3-yl)methyl]propanamide
PubChem CID86843807
Molecular FormulaC23H27FN2O3S
Molecular Weight430.55 g/mol
Exact Mass430.17
IUPAC Name2-[2-(4-fluoroanilino)-2-oxoethyl]sulfanyl-N-[(2-phenyloxan-3-yl)methyl]propanamide
SMILESCC(SCC(=O)Nc1ccc(F)cc1)C(=O)NCC1CCCOC1c1ccccc1
InChIInChI=1S/C23H27FN2O3S/c1-16(30-15-21(27)26-20-11-9-19(24)10-12-20)23(28)25-14-18-8-5-13-29-22(18)17-6-3-2-4-7-17/h2-4,6-7,9-12,16,18,22H,5,8,13-15H2,1H3,(H,25,28)(H,26,27)
InChIKeySRLLECSHOFZUCR-UHFFFAOYSA-N
XLogP4.17
TPSA67.43 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500430.55
LogP ≤ 54.17
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Related Compounds

2-[2-[2-(4-fluoroanilino)-2-oxoethyl]sulfanylpropanoylamino]acetic acid
CID 119171529
2-[2-(4-fluoroanilino)-2-oxoethyl]sulfanyl-N-[2-(2-methoxyphenyl)ethyl]propanamide
CID 51151937
N-(2-amino-2-phenylethyl)-2-[2-(4-fluoroanilino)-2-oxoethyl]sulfanylpropanamide;hydrochloride
CID 119529197
4-[2-[2-(4-fluoroanilino)-2-oxoethyl]sulfanylpropanoylamino]butanoic acid
CID 82032997
N-(3-cyclohexyloxypropyl)-2-[2-(4-fluoroanilino)-2-oxoethyl]sulfanylpropanamide
CID 51222306
N-[2-(diethylamino)-2-phenylethyl]-2-[2-(4-fluoroanilino)-2-oxoethyl]sulfanylpropanamide
CID 55336212
2-methyl-3-[[2-(4-methylphenyl)oxan-3-yl]methylamino]-3-oxopropanoic acid
CID 122065691
2-[2-(4-fluoroanilino)-2-oxoethyl]sulfanyl-N-(4-phenylbutan-2-yl)propanamide
CID 51157929
(2R)-N-[(4-chlorophenyl)methyl]-2-[2-(4-fluoroanilino)-2-oxoethyl]sulfanylpropanamide
CID 8008968
N-(1-benzylpiperidin-3-yl)-2-[2-(4-fluoroanilino)-2-oxoethyl]sulfanylpropanamide
CID 55683326
2-[2-(4-fluoroanilino)-2-oxoethyl]sulfanyl-N-piperidin-3-ylpropanamide;hydrochloride
CID 119428204
2-[2-(4-fluoroanilino)-2-oxoethyl]sulfanyl-N-[4-(propanoylamino)phenyl]propanamide
CID 55787973

Frequently Asked Questions

What is the IUPAC name of 2-[2-(4-fluoroanilino)-2-oxoethyl]sulfanyl-N-[(2-phenyloxan-3-yl)methyl]propanamide?
The IUPAC name of 2-[2-(4-fluoroanilino)-2-oxoethyl]sulfanyl-N-[(2-phenyloxan-3-yl)methyl]propanamide (CID 86843807) is 2-[2-(4-fluoroanilino)-2-oxoethyl]sulfanyl-N-[(2-phenyloxan-3-yl)methyl]propanamide.
What is the SMILES notation for 2-[2-(4-fluoroanilino)-2-oxoethyl]sulfanyl-N-[(2-phenyloxan-3-yl)methyl]propanamide?
The canonical SMILES for 2-[2-(4-fluoroanilino)-2-oxoethyl]sulfanyl-N-[(2-phenyloxan-3-yl)methyl]propanamide is CC(SCC(=O)Nc1ccc(F)cc1)C(=O)NCC1CCCOC1c1ccccc1.
What is the InChIKey of 2-[2-(4-fluoroanilino)-2-oxoethyl]sulfanyl-N-[(2-phenyloxan-3-yl)methyl]propanamide?
The InChIKey is SRLLECSHOFZUCR-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H27FN2O3S/c1-16(30-15-21(27)26-20-11-9-19(24)10-12-20)23(28)25-14-18-8-5-13-29-22(18)17-6-3-2-4-7-17/h2-4,6-7,9-12,16,18,22H,5,8,13-15H2,1H3,(H,25,28)(H,26,27).
What are the key properties of 2-[2-(4-fluoroanilino)-2-oxoethyl]sulfanyl-N-[(2-phenyloxan-3-yl)methyl]propanamide?
2-[2-(4-fluoroanilino)-2-oxoethyl]sulfanyl-N-[(2-phenyloxan-3-yl)methyl]propanamide has a molecular weight of 430.55 g/mol, XLogP of 4.17, 8 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[2-(4-fluoroanilino)-2-oxoethyl]sulfanyl-N-[(2-phenyloxan-3-yl)methyl]propanamide is sourced from PubChem (CID 86843807), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).