(2S)-N-[[3-tert-butyl-1-(3-chlorophenyl)pyrazol-5-yl]methyl]-2-[3-fluoro-4-(methanesulfonamido)phenyl]propanamide

C24H28ClFN4O3S — CID 66644203

IUPAC(2S)-N-[[3-tert-butyl-1-(3-chlorophenyl)pyrazol-5-yl]methyl]-2-[3-fluoro-4-(methanesulfonamido)phenyl]propanamide
SMILESC[C@H](C(=O)NCc1cc(C(C)(C)C)nn1-c1cccc(Cl)c1)c1ccc(NS(C)(=O)=O)c(F)c1
InChIInChI=1S/C24H28ClFN4O3S/c1-15(16-9-10-21(20(26)11-16)29-34(5,32)33)23(31)27-14-19-13-22(24(2,3)4)28-30(19)18-8-6-7-17(25)12-18/h6-13,15,29H,14H2,1-5H3,(H,27,31)/t15-/m0/s1
InChIKeyWVJARZWJWNGZDX-HNNXBMFYSA-N
MW507.03 g/mol
LogP4.75
Rot. Bonds7

About (2S)-N-[[3-tert-butyl-1-(3-chlorophenyl)pyrazol-5-yl]methyl]-2-[3-fluoro-4-(methanesulfonamido)phenyl]propanamide

(2S)-N-[[3-tert-butyl-1-(3-chlorophenyl)pyrazol-5-yl]methyl]-2-[3-fluoro-4-(methanesulfonamido)phenyl]propanamide (PubChem CID 66644203) has the molecular formula C24H28ClFN4O3S and a molecular weight of 507.03 g/mol. Its IUPAC name is (2S)-N-[[3-tert-butyl-1-(3-chlorophenyl)pyrazol-5-yl]methyl]-2-[3-fluoro-4-(methanesulfonamido)phenyl]propanamide.

Molecular Properties

Compound Name(2S)-N-[[3-tert-butyl-1-(3-chlorophenyl)pyrazol-5-yl]methyl]-2-[3-fluoro-4-(methanesulfonamido)phenyl]propanamide
PubChem CID66644203
Molecular FormulaC24H28ClFN4O3S
Molecular Weight507.03 g/mol
Exact Mass506.16
IUPAC Name(2S)-N-[[3-tert-butyl-1-(3-chlorophenyl)pyrazol-5-yl]methyl]-2-[3-fluoro-4-(methanesulfonamido)phenyl]propanamide
SMILESC[C@H](C(=O)NCc1cc(C(C)(C)C)nn1-c1cccc(Cl)c1)c1ccc(NS(C)(=O)=O)c(F)c1
InChIInChI=1S/C24H28ClFN4O3S/c1-15(16-9-10-21(20(26)11-16)29-34(5,32)33)23(31)27-14-19-13-22(24(2,3)4)28-30(19)18-8-6-7-17(25)12-18/h6-13,15,29H,14H2,1-5H3,(H,27,31)/t15-/m0/s1
InChIKeyWVJARZWJWNGZDX-HNNXBMFYSA-N
XLogP4.75
TPSA93.09 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500507.03
LogP ≤ 54.75
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of (2S)-N-[[3-tert-butyl-1-(3-chlorophenyl)pyrazol-5-yl]methyl]-2-[3-fluoro-4-(methanesulfonamido)phenyl]propanamide?
The IUPAC name of (2S)-N-[[3-tert-butyl-1-(3-chlorophenyl)pyrazol-5-yl]methyl]-2-[3-fluoro-4-(methanesulfonamido)phenyl]propanamide (CID 66644203) is (2S)-N-[[3-tert-butyl-1-(3-chlorophenyl)pyrazol-5-yl]methyl]-2-[3-fluoro-4-(methanesulfonamido)phenyl]propanamide.
What is the SMILES notation for (2S)-N-[[3-tert-butyl-1-(3-chlorophenyl)pyrazol-5-yl]methyl]-2-[3-fluoro-4-(methanesulfonamido)phenyl]propanamide?
The canonical SMILES for (2S)-N-[[3-tert-butyl-1-(3-chlorophenyl)pyrazol-5-yl]methyl]-2-[3-fluoro-4-(methanesulfonamido)phenyl]propanamide is C[C@H](C(=O)NCc1cc(C(C)(C)C)nn1-c1cccc(Cl)c1)c1ccc(NS(C)(=O)=O)c(F)c1.
What is the InChIKey of (2S)-N-[[3-tert-butyl-1-(3-chlorophenyl)pyrazol-5-yl]methyl]-2-[3-fluoro-4-(methanesulfonamido)phenyl]propanamide?
The InChIKey is WVJARZWJWNGZDX-HNNXBMFYSA-N. The full InChI is InChI=1S/C24H28ClFN4O3S/c1-15(16-9-10-21(20(26)11-16)29-34(5,32)33)23(31)27-14-19-13-22(24(2,3)4)28-30(19)18-8-6-7-17(25)12-18/h6-13,15,29H,14H2,1-5H3,(H,27,31)/t15-/m0/s1.
What are the key properties of (2S)-N-[[3-tert-butyl-1-(3-chlorophenyl)pyrazol-5-yl]methyl]-2-[3-fluoro-4-(methanesulfonamido)phenyl]propanamide?
(2S)-N-[[3-tert-butyl-1-(3-chlorophenyl)pyrazol-5-yl]methyl]-2-[3-fluoro-4-(methanesulfonamido)phenyl]propanamide has a molecular weight of 507.03 g/mol, XLogP of 4.75, 7 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-N-[[3-tert-butyl-1-(3-chlorophenyl)pyrazol-5-yl]methyl]-2-[3-fluoro-4-(methanesulfonamido)phenyl]propanamide is sourced from PubChem (CID 66644203), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).