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

C24H31FN4O3S — CID 58638752

IUPACN-[2-[4-(4,5-dihydro-1H-imidazol-2-yl)phenyl]ethyl]-4-[(5-fluoro-2-methylphenyl)sulfonyl-methylamino]-N-methylbutanamide
SMILESCc1ccc(F)cc1S(=O)(=O)N(C)CCCC(=O)N(C)CCc1ccc(C2=NCCN2)cc1
InChIInChI=1S/C24H31FN4O3S/c1-18-6-11-21(25)17-22(18)33(31,32)29(3)15-4-5-23(30)28(2)16-12-19-7-9-20(10-8-19)24-26-13-14-27-24/h6-11,17H,4-5,12-16H2,1-3H3,(H,26,27)
InChIKeyKWTCLSSSKFUFIF-UHFFFAOYSA-N
MW474.60 g/mol
LogP2.59
Rot. Bonds10

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

N-[2-[4-(4,5-dihydro-1H-imidazol-2-yl)phenyl]ethyl]-4-[(5-fluoro-2-methylphenyl)sulfonyl-methylamino]-N-methylbutanamide (PubChem CID 58638752) has the molecular formula C24H31FN4O3S and a molecular weight of 474.60 g/mol. Its IUPAC name is N-[2-[4-(4,5-dihydro-1H-imidazol-2-yl)phenyl]ethyl]-4-[(5-fluoro-2-methylphenyl)sulfonyl-methylamino]-N-methylbutanamide.

Molecular Properties

Compound NameN-[2-[4-(4,5-dihydro-1H-imidazol-2-yl)phenyl]ethyl]-4-[(5-fluoro-2-methylphenyl)sulfonyl-methylamino]-N-methylbutanamide
PubChem CID58638752
Molecular FormulaC24H31FN4O3S
Molecular Weight474.60 g/mol
Exact Mass474.21
IUPAC NameN-[2-[4-(4,5-dihydro-1H-imidazol-2-yl)phenyl]ethyl]-4-[(5-fluoro-2-methylphenyl)sulfonyl-methylamino]-N-methylbutanamide
SMILESCc1ccc(F)cc1S(=O)(=O)N(C)CCCC(=O)N(C)CCc1ccc(C2=NCCN2)cc1
InChIInChI=1S/C24H31FN4O3S/c1-18-6-11-21(25)17-22(18)33(31,32)29(3)15-4-5-23(30)28(2)16-12-19-7-9-20(10-8-19)24-26-13-14-27-24/h6-11,17H,4-5,12-16H2,1-3H3,(H,26,27)
InChIKeyKWTCLSSSKFUFIF-UHFFFAOYSA-N
XLogP2.59
TPSA82.08 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds10
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500474.60
LogP ≤ 52.59
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-[(5-fluoro-2-methylphenyl)sulfonyl-methylamino]-N-methylbutanamide?
The IUPAC name of N-[2-[4-(4,5-dihydro-1H-imidazol-2-yl)phenyl]ethyl]-4-[(5-fluoro-2-methylphenyl)sulfonyl-methylamino]-N-methylbutanamide (CID 58638752) is N-[2-[4-(4,5-dihydro-1H-imidazol-2-yl)phenyl]ethyl]-4-[(5-fluoro-2-methylphenyl)sulfonyl-methylamino]-N-methylbutanamide.
What is the SMILES notation for N-[2-[4-(4,5-dihydro-1H-imidazol-2-yl)phenyl]ethyl]-4-[(5-fluoro-2-methylphenyl)sulfonyl-methylamino]-N-methylbutanamide?
The canonical SMILES for N-[2-[4-(4,5-dihydro-1H-imidazol-2-yl)phenyl]ethyl]-4-[(5-fluoro-2-methylphenyl)sulfonyl-methylamino]-N-methylbutanamide is Cc1ccc(F)cc1S(=O)(=O)N(C)CCCC(=O)N(C)CCc1ccc(C2=NCCN2)cc1.
What is the InChIKey of N-[2-[4-(4,5-dihydro-1H-imidazol-2-yl)phenyl]ethyl]-4-[(5-fluoro-2-methylphenyl)sulfonyl-methylamino]-N-methylbutanamide?
The InChIKey is KWTCLSSSKFUFIF-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H31FN4O3S/c1-18-6-11-21(25)17-22(18)33(31,32)29(3)15-4-5-23(30)28(2)16-12-19-7-9-20(10-8-19)24-26-13-14-27-24/h6-11,17H,4-5,12-16H2,1-3H3,(H,26,27).
What are the key properties of N-[2-[4-(4,5-dihydro-1H-imidazol-2-yl)phenyl]ethyl]-4-[(5-fluoro-2-methylphenyl)sulfonyl-methylamino]-N-methylbutanamide?
N-[2-[4-(4,5-dihydro-1H-imidazol-2-yl)phenyl]ethyl]-4-[(5-fluoro-2-methylphenyl)sulfonyl-methylamino]-N-methylbutanamide has a molecular weight of 474.60 g/mol, XLogP of 2.59, 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-[(5-fluoro-2-methylphenyl)sulfonyl-methylamino]-N-methylbutanamide is sourced from PubChem (CID 58638752), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).