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

C24H37FN4O3S — CID 66644318

IUPAC(2S)-N-[(3-tert-butyl-1-hexylpyrazol-5-yl)methyl]-2-[3-fluoro-4-(methanesulfonamido)phenyl]propanamide
SMILESCCCCCCn1nc(C(C)(C)C)cc1CNC(=O)[C@@H](C)c1ccc(NS(C)(=O)=O)c(F)c1
InChIInChI=1S/C24H37FN4O3S/c1-7-8-9-10-13-29-19(15-22(27-29)24(3,4)5)16-26-23(30)17(2)18-11-12-21(20(25)14-18)28-33(6,31)32/h11-12,14-15,17,28H,7-10,13,16H2,1-6H3,(H,26,30)/t17-/m0/s1
InChIKeyBXCIEPTXZCCLIC-KRWDZBQOSA-N
MW480.65 g/mol
LogP4.69
Rot. Bonds11

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

(2S)-N-[(3-tert-butyl-1-hexylpyrazol-5-yl)methyl]-2-[3-fluoro-4-(methanesulfonamido)phenyl]propanamide (PubChem CID 66644318) has the molecular formula C24H37FN4O3S and a molecular weight of 480.65 g/mol. Its IUPAC name is (2S)-N-[(3-tert-butyl-1-hexylpyrazol-5-yl)methyl]-2-[3-fluoro-4-(methanesulfonamido)phenyl]propanamide.

Molecular Properties

Compound Name(2S)-N-[(3-tert-butyl-1-hexylpyrazol-5-yl)methyl]-2-[3-fluoro-4-(methanesulfonamido)phenyl]propanamide
PubChem CID66644318
Molecular FormulaC24H37FN4O3S
Molecular Weight480.65 g/mol
Exact Mass480.26
IUPAC Name(2S)-N-[(3-tert-butyl-1-hexylpyrazol-5-yl)methyl]-2-[3-fluoro-4-(methanesulfonamido)phenyl]propanamide
SMILESCCCCCCn1nc(C(C)(C)C)cc1CNC(=O)[C@@H](C)c1ccc(NS(C)(=O)=O)c(F)c1
InChIInChI=1S/C24H37FN4O3S/c1-7-8-9-10-13-29-19(15-22(27-29)24(3,4)5)16-26-23(30)17(2)18-11-12-21(20(25)14-18)28-33(6,31)32/h11-12,14-15,17,28H,7-10,13,16H2,1-6H3,(H,26,30)/t17-/m0/s1
InChIKeyBXCIEPTXZCCLIC-KRWDZBQOSA-N
XLogP4.69
TPSA93.09 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds11
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500480.65
LogP ≤ 54.69
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of (2S)-N-[(3-tert-butyl-1-hexylpyrazol-5-yl)methyl]-2-[3-fluoro-4-(methanesulfonamido)phenyl]propanamide?
The IUPAC name of (2S)-N-[(3-tert-butyl-1-hexylpyrazol-5-yl)methyl]-2-[3-fluoro-4-(methanesulfonamido)phenyl]propanamide (CID 66644318) is (2S)-N-[(3-tert-butyl-1-hexylpyrazol-5-yl)methyl]-2-[3-fluoro-4-(methanesulfonamido)phenyl]propanamide.
What is the SMILES notation for (2S)-N-[(3-tert-butyl-1-hexylpyrazol-5-yl)methyl]-2-[3-fluoro-4-(methanesulfonamido)phenyl]propanamide?
The canonical SMILES for (2S)-N-[(3-tert-butyl-1-hexylpyrazol-5-yl)methyl]-2-[3-fluoro-4-(methanesulfonamido)phenyl]propanamide is CCCCCCn1nc(C(C)(C)C)cc1CNC(=O)[C@@H](C)c1ccc(NS(C)(=O)=O)c(F)c1.
What is the InChIKey of (2S)-N-[(3-tert-butyl-1-hexylpyrazol-5-yl)methyl]-2-[3-fluoro-4-(methanesulfonamido)phenyl]propanamide?
The InChIKey is BXCIEPTXZCCLIC-KRWDZBQOSA-N. The full InChI is InChI=1S/C24H37FN4O3S/c1-7-8-9-10-13-29-19(15-22(27-29)24(3,4)5)16-26-23(30)17(2)18-11-12-21(20(25)14-18)28-33(6,31)32/h11-12,14-15,17,28H,7-10,13,16H2,1-6H3,(H,26,30)/t17-/m0/s1.
What are the key properties of (2S)-N-[(3-tert-butyl-1-hexylpyrazol-5-yl)methyl]-2-[3-fluoro-4-(methanesulfonamido)phenyl]propanamide?
(2S)-N-[(3-tert-butyl-1-hexylpyrazol-5-yl)methyl]-2-[3-fluoro-4-(methanesulfonamido)phenyl]propanamide has a molecular weight of 480.65 g/mol, XLogP of 4.69, 11 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-hexylpyrazol-5-yl)methyl]-2-[3-fluoro-4-(methanesulfonamido)phenyl]propanamide is sourced from PubChem (CID 66644318), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).