(3R)-3-amino-N-(1,1-dioxo-4-phenylthian-4-yl)-4-(2-fluorophenyl)butanamide

C21H25FN2O3S — CID 44589933

IUPAC(3R)-3-amino-N-(1,1-dioxo-4-phenylthian-4-yl)-4-(2-fluorophenyl)butanamide
SMILESN[C@@H](CC(=O)NC1(c2ccccc2)CCS(=O)(=O)CC1)Cc1ccccc1F
InChIInChI=1S/C21H25FN2O3S/c22-19-9-5-4-6-16(19)14-18(23)15-20(25)24-21(17-7-2-1-3-8-17)10-12-28(26,27)13-11-21/h1-9,18H,10-15,23H2,(H,24,25)/t18-/m1/s1
InChIKeyNQFGLOAYMPJLSZ-GOSISDBHSA-N
MW404.51 g/mol
LogP2.31
Rot. Bonds6

About (3R)-3-amino-N-(1,1-dioxo-4-phenylthian-4-yl)-4-(2-fluorophenyl)butanamide

(3R)-3-amino-N-(1,1-dioxo-4-phenylthian-4-yl)-4-(2-fluorophenyl)butanamide (PubChem CID 44589933) has the molecular formula C21H25FN2O3S and a molecular weight of 404.51 g/mol. Its IUPAC name is (3R)-3-amino-N-(1,1-dioxo-4-phenylthian-4-yl)-4-(2-fluorophenyl)butanamide.

Molecular Properties

Compound Name(3R)-3-amino-N-(1,1-dioxo-4-phenylthian-4-yl)-4-(2-fluorophenyl)butanamide
PubChem CID44589933
Molecular FormulaC21H25FN2O3S
Molecular Weight404.51 g/mol
Exact Mass404.16
IUPAC Name(3R)-3-amino-N-(1,1-dioxo-4-phenylthian-4-yl)-4-(2-fluorophenyl)butanamide
SMILESN[C@@H](CC(=O)NC1(c2ccccc2)CCS(=O)(=O)CC1)Cc1ccccc1F
InChIInChI=1S/C21H25FN2O3S/c22-19-9-5-4-6-16(19)14-18(23)15-20(25)24-21(17-7-2-1-3-8-17)10-12-28(26,27)13-11-21/h1-9,18H,10-15,23H2,(H,24,25)/t18-/m1/s1
InChIKeyNQFGLOAYMPJLSZ-GOSISDBHSA-N
XLogP2.31
TPSA89.26 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500404.51
LogP ≤ 52.31
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of (3R)-3-amino-N-(1,1-dioxo-4-phenylthian-4-yl)-4-(2-fluorophenyl)butanamide?
The IUPAC name of (3R)-3-amino-N-(1,1-dioxo-4-phenylthian-4-yl)-4-(2-fluorophenyl)butanamide (CID 44589933) is (3R)-3-amino-N-(1,1-dioxo-4-phenylthian-4-yl)-4-(2-fluorophenyl)butanamide.
What is the SMILES notation for (3R)-3-amino-N-(1,1-dioxo-4-phenylthian-4-yl)-4-(2-fluorophenyl)butanamide?
The canonical SMILES for (3R)-3-amino-N-(1,1-dioxo-4-phenylthian-4-yl)-4-(2-fluorophenyl)butanamide is N[C@@H](CC(=O)NC1(c2ccccc2)CCS(=O)(=O)CC1)Cc1ccccc1F.
What is the InChIKey of (3R)-3-amino-N-(1,1-dioxo-4-phenylthian-4-yl)-4-(2-fluorophenyl)butanamide?
The InChIKey is NQFGLOAYMPJLSZ-GOSISDBHSA-N. The full InChI is InChI=1S/C21H25FN2O3S/c22-19-9-5-4-6-16(19)14-18(23)15-20(25)24-21(17-7-2-1-3-8-17)10-12-28(26,27)13-11-21/h1-9,18H,10-15,23H2,(H,24,25)/t18-/m1/s1.
What are the key properties of (3R)-3-amino-N-(1,1-dioxo-4-phenylthian-4-yl)-4-(2-fluorophenyl)butanamide?
(3R)-3-amino-N-(1,1-dioxo-4-phenylthian-4-yl)-4-(2-fluorophenyl)butanamide has a molecular weight of 404.51 g/mol, XLogP of 2.31, 6 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (3R)-3-amino-N-(1,1-dioxo-4-phenylthian-4-yl)-4-(2-fluorophenyl)butanamide is sourced from PubChem (CID 44589933), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).