N-[2-[4-(4,5-dihydro-1H-imidazol-2-yl)phenyl]ethyl]-4-[(4-fluorophenyl)sulfonyl-methylamino]-N-methylbutanamide

C23H29FN4O3S — CID 58638708

IUPACN-[2-[4-(4,5-dihydro-1H-imidazol-2-yl)phenyl]ethyl]-4-[(4-fluorophenyl)sulfonyl-methylamino]-N-methylbutanamide
SMILESCN(CCc1ccc(C2=NCCN2)cc1)C(=O)CCCN(C)S(=O)(=O)c1ccc(F)cc1
InChIInChI=1S/C23H29FN4O3S/c1-27(17-13-18-5-7-19(8-6-18)23-25-14-15-26-23)22(29)4-3-16-28(2)32(30,31)21-11-9-20(24)10-12-21/h5-12H,3-4,13-17H2,1-2H3,(H,25,26)
InChIKeyCMEUJVGLUVULAO-UHFFFAOYSA-N
MW460.58 g/mol
LogP2.28
Rot. Bonds10

About N-[2-[4-(4,5-dihydro-1H-imidazol-2-yl)phenyl]ethyl]-4-[(4-fluorophenyl)sulfonyl-methylamino]-N-methylbutanamide

N-[2-[4-(4,5-dihydro-1H-imidazol-2-yl)phenyl]ethyl]-4-[(4-fluorophenyl)sulfonyl-methylamino]-N-methylbutanamide (PubChem CID 58638708) has the molecular formula C23H29FN4O3S and a molecular weight of 460.58 g/mol. Its IUPAC name is N-[2-[4-(4,5-dihydro-1H-imidazol-2-yl)phenyl]ethyl]-4-[(4-fluorophenyl)sulfonyl-methylamino]-N-methylbutanamide.

Molecular Properties

Compound NameN-[2-[4-(4,5-dihydro-1H-imidazol-2-yl)phenyl]ethyl]-4-[(4-fluorophenyl)sulfonyl-methylamino]-N-methylbutanamide
PubChem CID58638708
Molecular FormulaC23H29FN4O3S
Molecular Weight460.58 g/mol
Exact Mass460.19
IUPAC NameN-[2-[4-(4,5-dihydro-1H-imidazol-2-yl)phenyl]ethyl]-4-[(4-fluorophenyl)sulfonyl-methylamino]-N-methylbutanamide
SMILESCN(CCc1ccc(C2=NCCN2)cc1)C(=O)CCCN(C)S(=O)(=O)c1ccc(F)cc1
InChIInChI=1S/C23H29FN4O3S/c1-27(17-13-18-5-7-19(8-6-18)23-25-14-15-26-23)22(29)4-3-16-28(2)32(30,31)21-11-9-20(24)10-12-21/h5-12H,3-4,13-17H2,1-2H3,(H,25,26)
InChIKeyCMEUJVGLUVULAO-UHFFFAOYSA-N
XLogP2.28
TPSA82.08 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds10
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500460.58
LogP ≤ 52.28
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of N-[2-[4-(4,5-dihydro-1H-imidazol-2-yl)phenyl]ethyl]-4-[(4-fluorophenyl)sulfonyl-methylamino]-N-methylbutanamide?
The IUPAC name of N-[2-[4-(4,5-dihydro-1H-imidazol-2-yl)phenyl]ethyl]-4-[(4-fluorophenyl)sulfonyl-methylamino]-N-methylbutanamide (CID 58638708) is N-[2-[4-(4,5-dihydro-1H-imidazol-2-yl)phenyl]ethyl]-4-[(4-fluorophenyl)sulfonyl-methylamino]-N-methylbutanamide.
What is the SMILES notation for N-[2-[4-(4,5-dihydro-1H-imidazol-2-yl)phenyl]ethyl]-4-[(4-fluorophenyl)sulfonyl-methylamino]-N-methylbutanamide?
The canonical SMILES for N-[2-[4-(4,5-dihydro-1H-imidazol-2-yl)phenyl]ethyl]-4-[(4-fluorophenyl)sulfonyl-methylamino]-N-methylbutanamide is CN(CCc1ccc(C2=NCCN2)cc1)C(=O)CCCN(C)S(=O)(=O)c1ccc(F)cc1.
What is the InChIKey of N-[2-[4-(4,5-dihydro-1H-imidazol-2-yl)phenyl]ethyl]-4-[(4-fluorophenyl)sulfonyl-methylamino]-N-methylbutanamide?
The InChIKey is CMEUJVGLUVULAO-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H29FN4O3S/c1-27(17-13-18-5-7-19(8-6-18)23-25-14-15-26-23)22(29)4-3-16-28(2)32(30,31)21-11-9-20(24)10-12-21/h5-12H,3-4,13-17H2,1-2H3,(H,25,26).
What are the key properties of N-[2-[4-(4,5-dihydro-1H-imidazol-2-yl)phenyl]ethyl]-4-[(4-fluorophenyl)sulfonyl-methylamino]-N-methylbutanamide?
N-[2-[4-(4,5-dihydro-1H-imidazol-2-yl)phenyl]ethyl]-4-[(4-fluorophenyl)sulfonyl-methylamino]-N-methylbutanamide has a molecular weight of 460.58 g/mol, XLogP of 2.28, 10 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[2-[4-(4,5-dihydro-1H-imidazol-2-yl)phenyl]ethyl]-4-[(4-fluorophenyl)sulfonyl-methylamino]-N-methylbutanamide is sourced from PubChem (CID 58638708), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).