N-[(3-fluoro-4-imidazol-1-ylphenyl)methyl]-4-methyl-2-[(4-methylphenyl)sulfonylamino]pentanamide

C23H27FN4O3S — CID 60585065

IUPACN-[(3-fluoro-4-imidazol-1-ylphenyl)methyl]-4-methyl-2-[(4-methylphenyl)sulfonylamino]pentanamide
SMILESCc1ccc(S(=O)(=O)NC(CC(C)C)C(=O)NCc2ccc(-n3ccnc3)c(F)c2)cc1
InChIInChI=1S/C23H27FN4O3S/c1-16(2)12-21(27-32(30,31)19-7-4-17(3)5-8-19)23(29)26-14-18-6-9-22(20(24)13-18)28-11-10-25-15-28/h4-11,13,15-16,21,27H,12,14H2,1-3H3,(H,26,29)
InChIKeyYTNVMJREXGTCSV-UHFFFAOYSA-N
MW458.56 g/mol
LogP3.33
Rot. Bonds9

About N-[(3-fluoro-4-imidazol-1-ylphenyl)methyl]-4-methyl-2-[(4-methylphenyl)sulfonylamino]pentanamide

N-[(3-fluoro-4-imidazol-1-ylphenyl)methyl]-4-methyl-2-[(4-methylphenyl)sulfonylamino]pentanamide (PubChem CID 60585065) has the molecular formula C23H27FN4O3S and a molecular weight of 458.56 g/mol. Its IUPAC name is N-[(3-fluoro-4-imidazol-1-ylphenyl)methyl]-4-methyl-2-[(4-methylphenyl)sulfonylamino]pentanamide.

Molecular Properties

Compound NameN-[(3-fluoro-4-imidazol-1-ylphenyl)methyl]-4-methyl-2-[(4-methylphenyl)sulfonylamino]pentanamide
PubChem CID60585065
Molecular FormulaC23H27FN4O3S
Molecular Weight458.56 g/mol
Exact Mass458.18
IUPAC NameN-[(3-fluoro-4-imidazol-1-ylphenyl)methyl]-4-methyl-2-[(4-methylphenyl)sulfonylamino]pentanamide
SMILESCc1ccc(S(=O)(=O)NC(CC(C)C)C(=O)NCc2ccc(-n3ccnc3)c(F)c2)cc1
InChIInChI=1S/C23H27FN4O3S/c1-16(2)12-21(27-32(30,31)19-7-4-17(3)5-8-19)23(29)26-14-18-6-9-22(20(24)13-18)28-11-10-25-15-28/h4-11,13,15-16,21,27H,12,14H2,1-3H3,(H,26,29)
InChIKeyYTNVMJREXGTCSV-UHFFFAOYSA-N
XLogP3.33
TPSA93.09 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds9
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500458.56
LogP ≤ 53.33
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Related Compounds

N-[(3-fluoro-4-imidazol-1-ylphenyl)methyl]-4-methylbenzenesulfonamide
CID 47958616
(2R)-N-benzyl-4-methyl-2-[(4-methylphenyl)sulfonylamino]pentanamide
CID 9336999
N-[(3-fluoro-4-imidazol-1-ylphenyl)methyl]-2-methoxy-5-sulfamoylbenzamide
CID 47799498
N-[(3-fluoro-4-imidazol-1-ylphenyl)methyl]-2,5-dimethyl-1-propan-2-ylpyrrole-3-carboxamide
CID 47933184
4-methyl-2-[(4-methylphenyl)sulfonylamino]-N-[[3-(propan-2-yloxymethyl)phenyl]methyl]pentanamide
CID 55748591
4-amino-N-[(3-fluoro-4-imidazol-1-ylphenyl)methyl]pentanamide;dihydrochloride
CID 120564989
N-[2-(3,4-difluoroanilino)-2-oxoethyl]-4-methyl-2-[(4-methylphenyl)sulfonylamino]pentanamide
CID 17473642
(2S)-2-(benzenesulfonamido)-N-(3-fluoro-4-imidazol-1-ylphenyl)propanamide
CID 55955653
4-methyl-2-[(4-methylphenyl)sulfonylamino]-N-propylpentanamide
CID 18104806
(2R)-N-(2,4-difluorophenyl)-4-methyl-2-[(4-methylphenyl)sulfonylamino]pentanamide
CID 7973013
(2S)-N-[(3-fluoro-4-methylphenyl)methyl]-3-methyl-2-[(4-methylphenyl)sulfonylamino]butanamide
CID 24553281
4-methyl-2-[(2-methyl-1,3-benzothiazol-6-yl)sulfonylamino]-N-[(4-methylphenyl)methyl]pentanamide
CID 20864825

Frequently Asked Questions

What is the IUPAC name of N-[(3-fluoro-4-imidazol-1-ylphenyl)methyl]-4-methyl-2-[(4-methylphenyl)sulfonylamino]pentanamide?
The IUPAC name of N-[(3-fluoro-4-imidazol-1-ylphenyl)methyl]-4-methyl-2-[(4-methylphenyl)sulfonylamino]pentanamide (CID 60585065) is N-[(3-fluoro-4-imidazol-1-ylphenyl)methyl]-4-methyl-2-[(4-methylphenyl)sulfonylamino]pentanamide.
What is the SMILES notation for N-[(3-fluoro-4-imidazol-1-ylphenyl)methyl]-4-methyl-2-[(4-methylphenyl)sulfonylamino]pentanamide?
The canonical SMILES for N-[(3-fluoro-4-imidazol-1-ylphenyl)methyl]-4-methyl-2-[(4-methylphenyl)sulfonylamino]pentanamide is Cc1ccc(S(=O)(=O)NC(CC(C)C)C(=O)NCc2ccc(-n3ccnc3)c(F)c2)cc1.
What is the InChIKey of N-[(3-fluoro-4-imidazol-1-ylphenyl)methyl]-4-methyl-2-[(4-methylphenyl)sulfonylamino]pentanamide?
The InChIKey is YTNVMJREXGTCSV-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H27FN4O3S/c1-16(2)12-21(27-32(30,31)19-7-4-17(3)5-8-19)23(29)26-14-18-6-9-22(20(24)13-18)28-11-10-25-15-28/h4-11,13,15-16,21,27H,12,14H2,1-3H3,(H,26,29).
What are the key properties of N-[(3-fluoro-4-imidazol-1-ylphenyl)methyl]-4-methyl-2-[(4-methylphenyl)sulfonylamino]pentanamide?
N-[(3-fluoro-4-imidazol-1-ylphenyl)methyl]-4-methyl-2-[(4-methylphenyl)sulfonylamino]pentanamide has a molecular weight of 458.56 g/mol, XLogP of 3.33, 9 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(3-fluoro-4-imidazol-1-ylphenyl)methyl]-4-methyl-2-[(4-methylphenyl)sulfonylamino]pentanamide is sourced from PubChem (CID 60585065), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).