N-[3-[5-(2-butylpyrimidin-4-yl)-2-cyclopropyl-1H-imidazol-4-yl]-2-chloro-5-fluorophenyl]methanesulfonamide

C21H23ClFN5O2S — CID 58164483

IUPACN-[3-[5-(2-butylpyrimidin-4-yl)-2-cyclopropyl-1H-imidazol-4-yl]-2-chloro-5-fluorophenyl]methanesulfonamide
SMILESCCCCc1nccc(-c2[nH]c(C3CC3)nc2-c2cc(F)cc(NS(C)(=O)=O)c2Cl)n1
InChIInChI=1S/C21H23ClFN5O2S/c1-3-4-5-17-24-9-8-15(25-17)20-19(26-21(27-20)12-6-7-12)14-10-13(23)11-16(18(14)22)28-31(2,29)30/h8-12,28H,3-7H2,1-2H3,(H,26,27)
InChIKeySRNREYCXOBXFBY-UHFFFAOYSA-N
MW463.97 g/mol
LogP4.92
Rot. Bonds8

About N-[3-[5-(2-butylpyrimidin-4-yl)-2-cyclopropyl-1H-imidazol-4-yl]-2-chloro-5-fluorophenyl]methanesulfonamide

N-[3-[5-(2-butylpyrimidin-4-yl)-2-cyclopropyl-1H-imidazol-4-yl]-2-chloro-5-fluorophenyl]methanesulfonamide (PubChem CID 58164483) has the molecular formula C21H23ClFN5O2S and a molecular weight of 463.97 g/mol. Its IUPAC name is N-[3-[5-(2-butylpyrimidin-4-yl)-2-cyclopropyl-1H-imidazol-4-yl]-2-chloro-5-fluorophenyl]methanesulfonamide.

Molecular Properties

Compound NameN-[3-[5-(2-butylpyrimidin-4-yl)-2-cyclopropyl-1H-imidazol-4-yl]-2-chloro-5-fluorophenyl]methanesulfonamide
PubChem CID58164483
Molecular FormulaC21H23ClFN5O2S
Molecular Weight463.97 g/mol
Exact Mass463.12
IUPAC NameN-[3-[5-(2-butylpyrimidin-4-yl)-2-cyclopropyl-1H-imidazol-4-yl]-2-chloro-5-fluorophenyl]methanesulfonamide
SMILESCCCCc1nccc(-c2[nH]c(C3CC3)nc2-c2cc(F)cc(NS(C)(=O)=O)c2Cl)n1
InChIInChI=1S/C21H23ClFN5O2S/c1-3-4-5-17-24-9-8-15(25-17)20-19(26-21(27-20)12-6-7-12)14-10-13(23)11-16(18(14)22)28-31(2,29)30/h8-12,28H,3-7H2,1-2H3,(H,26,27)
InChIKeySRNREYCXOBXFBY-UHFFFAOYSA-N
XLogP4.92
TPSA100.63 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500463.97
LogP ≤ 54.92
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of N-[3-[5-(2-butylpyrimidin-4-yl)-2-cyclopropyl-1H-imidazol-4-yl]-2-chloro-5-fluorophenyl]methanesulfonamide?
The IUPAC name of N-[3-[5-(2-butylpyrimidin-4-yl)-2-cyclopropyl-1H-imidazol-4-yl]-2-chloro-5-fluorophenyl]methanesulfonamide (CID 58164483) is N-[3-[5-(2-butylpyrimidin-4-yl)-2-cyclopropyl-1H-imidazol-4-yl]-2-chloro-5-fluorophenyl]methanesulfonamide.
What is the SMILES notation for N-[3-[5-(2-butylpyrimidin-4-yl)-2-cyclopropyl-1H-imidazol-4-yl]-2-chloro-5-fluorophenyl]methanesulfonamide?
The canonical SMILES for N-[3-[5-(2-butylpyrimidin-4-yl)-2-cyclopropyl-1H-imidazol-4-yl]-2-chloro-5-fluorophenyl]methanesulfonamide is CCCCc1nccc(-c2[nH]c(C3CC3)nc2-c2cc(F)cc(NS(C)(=O)=O)c2Cl)n1.
What is the InChIKey of N-[3-[5-(2-butylpyrimidin-4-yl)-2-cyclopropyl-1H-imidazol-4-yl]-2-chloro-5-fluorophenyl]methanesulfonamide?
The InChIKey is SRNREYCXOBXFBY-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H23ClFN5O2S/c1-3-4-5-17-24-9-8-15(25-17)20-19(26-21(27-20)12-6-7-12)14-10-13(23)11-16(18(14)22)28-31(2,29)30/h8-12,28H,3-7H2,1-2H3,(H,26,27).
What are the key properties of N-[3-[5-(2-butylpyrimidin-4-yl)-2-cyclopropyl-1H-imidazol-4-yl]-2-chloro-5-fluorophenyl]methanesulfonamide?
N-[3-[5-(2-butylpyrimidin-4-yl)-2-cyclopropyl-1H-imidazol-4-yl]-2-chloro-5-fluorophenyl]methanesulfonamide has a molecular weight of 463.97 g/mol, XLogP of 4.92, 8 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[3-[5-(2-butylpyrimidin-4-yl)-2-cyclopropyl-1H-imidazol-4-yl]-2-chloro-5-fluorophenyl]methanesulfonamide is sourced from PubChem (CID 58164483), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).