3-fluoro-N-[3-[[4-[4-(3-methoxyphenyl)-2-phenyl-1H-imidazol-5-yl]-2-pyridinyl]amino]propyl]benzenesulfonamide

C30H28FN5O3S — CID 162665702

IUPAC3-fluoro-N-[3-[[4-[4-(3-methoxyphenyl)-2-phenyl-1H-imidazol-5-yl]-2-pyridinyl]amino]propyl]benzenesulfonamide
SMILESCOc1cccc(-c2nc(-c3ccccc3)[nH]c2-c2ccnc(NCCCNS(=O)(=O)c3cccc(F)c3)c2)c1
InChIInChI=1S/C30H28FN5O3S/c1-39-25-12-5-10-22(18-25)28-29(36-30(35-28)21-8-3-2-4-9-21)23-14-17-33-27(19-23)32-15-7-16-34-40(37,38)26-13-6-11-24(31)20-26/h2-6,8-14,17-20,34H,7,15-16H2,1H3,(H,32,33)(H,35,36)
InChIKeyUOVDXPSHWMOCEU-UHFFFAOYSA-N
MW557.65 g/mol
LogP5.73
Rot. Bonds11

About 3-fluoro-N-[3-[[4-[4-(3-methoxyphenyl)-2-phenyl-1H-imidazol-5-yl]-2-pyridinyl]amino]propyl]benzenesulfonamide

3-fluoro-N-[3-[[4-[4-(3-methoxyphenyl)-2-phenyl-1H-imidazol-5-yl]-2-pyridinyl]amino]propyl]benzenesulfonamide (PubChem CID 162665702) has the molecular formula C30H28FN5O3S and a molecular weight of 557.65 g/mol. Its IUPAC name is 3-fluoro-N-[3-[[4-[4-(3-methoxyphenyl)-2-phenyl-1H-imidazol-5-yl]-2-pyridinyl]amino]propyl]benzenesulfonamide.

Molecular Properties

Compound Name3-fluoro-N-[3-[[4-[4-(3-methoxyphenyl)-2-phenyl-1H-imidazol-5-yl]-2-pyridinyl]amino]propyl]benzenesulfonamide
PubChem CID162665702
Molecular FormulaC30H28FN5O3S
Molecular Weight557.65 g/mol
Exact Mass557.19
IUPAC Name3-fluoro-N-[3-[[4-[4-(3-methoxyphenyl)-2-phenyl-1H-imidazol-5-yl]-2-pyridinyl]amino]propyl]benzenesulfonamide
SMILESCOc1cccc(-c2nc(-c3ccccc3)[nH]c2-c2ccnc(NCCCNS(=O)(=O)c3cccc(F)c3)c2)c1
InChIInChI=1S/C30H28FN5O3S/c1-39-25-12-5-10-22(18-25)28-29(36-30(35-28)21-8-3-2-4-9-21)23-14-17-33-27(19-23)32-15-7-16-34-40(37,38)26-13-6-11-24(31)20-26/h2-6,8-14,17-20,34H,7,15-16H2,1H3,(H,32,33)(H,35,36)
InChIKeyUOVDXPSHWMOCEU-UHFFFAOYSA-N
XLogP5.73
TPSA109.00 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds11
Heavy Atoms40
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500557.65
LogP ≤ 55.73
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

2,4,5-Tri-substituted imidazole, 2
CID 24825343
N-{2-[5-(3-methoxyphenyl)-2-phenyl-1H-imidazol-4-yl]ethyl}-4-pentylbenzene-1-sulfonamide
CID 24825347
N-{2-[5-(4-methoxyphenyl)-2-(pyridin-4-yl)-1H-imidazol-4-yl]ethyl}-4-pentylbenzene-1-sulfonamide
CID 24825356
N-{2-[5-(4-methoxyphenyl)-2-(pyridin-3-yl)-1H-imidazol-4-yl]ethyl}-4-pentylbenzene-1-sulfonamide
CID 24825358
N-{3-[5-(4-methoxyphenyl)-2-phenyl-1H-imidazol-4-yl]propyl}-4-pentylbenzene-1-sulfonamide
CID 24825361
N-{2-[5-(4-methoxyphenyl)-2-phenyl-1H-imidazol-4-yl]ethyl}-4-methylbenzene-1-sulfonamide
CID 24825363
N-{2-[5-(4-methoxyphenyl)-2-phenyl-1H-imidazol-4-yl]ethyl}-4-phenylpiperazine-1-sulfonamide
CID 24825369
2-Benzyl-3-(3-(3-(methylsulfonyl)phenoxy)phenyl)-8-(trifluoromethyl)imidazo[1,2-a]pyridine
CID 42641405
1-[3-(6-fluoro-1H-benzimidazol-2-yl)-5-(3-fluoro-5-methoxyphenyl)-4-pyridinyl]piperidin-4-amine
CID 118057675
N-{2-[5-(4-methoxyphenyl)-2-(pyridin-2-yl)-1H-imidazol-4-yl]ethyl}-4-pentylbenzene-1-sulfonamide
CID 24825357
N-{2-[5-(4-methoxyphenyl)-2-(pyrazin-2-yl)-1H-imidazol-4-yl]ethyl}-4-pentylbenzene-1-sulfonamide
CID 24825359
4-[5-(4-Fluoro-phenyl)-2-(4-methoxy-phenyl)-3H-imidazol-4-yl]-pyridine
CID 10215420

Frequently Asked Questions

What is the IUPAC name of 3-fluoro-N-[3-[[4-[4-(3-methoxyphenyl)-2-phenyl-1H-imidazol-5-yl]-2-pyridinyl]amino]propyl]benzenesulfonamide?
The IUPAC name of 3-fluoro-N-[3-[[4-[4-(3-methoxyphenyl)-2-phenyl-1H-imidazol-5-yl]-2-pyridinyl]amino]propyl]benzenesulfonamide (CID 162665702) is 3-fluoro-N-[3-[[4-[4-(3-methoxyphenyl)-2-phenyl-1H-imidazol-5-yl]-2-pyridinyl]amino]propyl]benzenesulfonamide.
What is the SMILES notation for 3-fluoro-N-[3-[[4-[4-(3-methoxyphenyl)-2-phenyl-1H-imidazol-5-yl]-2-pyridinyl]amino]propyl]benzenesulfonamide?
The canonical SMILES for 3-fluoro-N-[3-[[4-[4-(3-methoxyphenyl)-2-phenyl-1H-imidazol-5-yl]-2-pyridinyl]amino]propyl]benzenesulfonamide is COc1cccc(-c2nc(-c3ccccc3)[nH]c2-c2ccnc(NCCCNS(=O)(=O)c3cccc(F)c3)c2)c1.
What is the InChIKey of 3-fluoro-N-[3-[[4-[4-(3-methoxyphenyl)-2-phenyl-1H-imidazol-5-yl]-2-pyridinyl]amino]propyl]benzenesulfonamide?
The InChIKey is UOVDXPSHWMOCEU-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H28FN5O3S/c1-39-25-12-5-10-22(18-25)28-29(36-30(35-28)21-8-3-2-4-9-21)23-14-17-33-27(19-23)32-15-7-16-34-40(37,38)26-13-6-11-24(31)20-26/h2-6,8-14,17-20,34H,7,15-16H2,1H3,(H,32,33)(H,35,36).
What are the key properties of 3-fluoro-N-[3-[[4-[4-(3-methoxyphenyl)-2-phenyl-1H-imidazol-5-yl]-2-pyridinyl]amino]propyl]benzenesulfonamide?
3-fluoro-N-[3-[[4-[4-(3-methoxyphenyl)-2-phenyl-1H-imidazol-5-yl]-2-pyridinyl]amino]propyl]benzenesulfonamide has a molecular weight of 557.65 g/mol, XLogP of 5.73, 11 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3-fluoro-N-[3-[[4-[4-(3-methoxyphenyl)-2-phenyl-1H-imidazol-5-yl]-2-pyridinyl]amino]propyl]benzenesulfonamide is sourced from PubChem (CID 162665702), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).