N-[[3-benzyl-2-[(2-methylphenyl)methylsulfonyl]imidazol-4-yl]methyl]-3-fluoro-N-prop-2-enylbenzamide

C29H28FN3O3S — CID 42825509

IUPACN-[[3-benzyl-2-[(2-methylphenyl)methylsulfonyl]imidazol-4-yl]methyl]-3-fluoro-N-prop-2-enylbenzamide
SMILESC=CCN(Cc1cnc(S(=O)(=O)Cc2ccccc2C)n1Cc1ccccc1)C(=O)c1cccc(F)c1
InChIInChI=1S/C29H28FN3O3S/c1-3-16-32(28(34)24-14-9-15-26(30)17-24)20-27-18-31-29(33(27)19-23-11-5-4-6-12-23)37(35,36)21-25-13-8-7-10-22(25)2/h3-15,17-18H,1,16,19-21H2,2H3
InChIKeyQZFBKBXQGHVUTN-UHFFFAOYSA-N
MW517.63 g/mol
LogP5.18
Rot. Bonds10

About N-[[3-benzyl-2-[(2-methylphenyl)methylsulfonyl]imidazol-4-yl]methyl]-3-fluoro-N-prop-2-enylbenzamide

N-[[3-benzyl-2-[(2-methylphenyl)methylsulfonyl]imidazol-4-yl]methyl]-3-fluoro-N-prop-2-enylbenzamide (PubChem CID 42825509) has the molecular formula C29H28FN3O3S and a molecular weight of 517.63 g/mol. Its IUPAC name is N-[[3-benzyl-2-[(2-methylphenyl)methylsulfonyl]imidazol-4-yl]methyl]-3-fluoro-N-prop-2-enylbenzamide.

Molecular Properties

Compound NameN-[[3-benzyl-2-[(2-methylphenyl)methylsulfonyl]imidazol-4-yl]methyl]-3-fluoro-N-prop-2-enylbenzamide
PubChem CID42825509
Molecular FormulaC29H28FN3O3S
Molecular Weight517.63 g/mol
Exact Mass517.18
IUPAC NameN-[[3-benzyl-2-[(2-methylphenyl)methylsulfonyl]imidazol-4-yl]methyl]-3-fluoro-N-prop-2-enylbenzamide
SMILESC=CCN(Cc1cnc(S(=O)(=O)Cc2ccccc2C)n1Cc1ccccc1)C(=O)c1cccc(F)c1
InChIInChI=1S/C29H28FN3O3S/c1-3-16-32(28(34)24-14-9-15-26(30)17-24)20-27-18-31-29(33(27)19-23-11-5-4-6-12-23)37(35,36)21-25-13-8-7-10-22(25)2/h3-15,17-18H,1,16,19-21H2,2H3
InChIKeyQZFBKBXQGHVUTN-UHFFFAOYSA-N
XLogP5.18
TPSA72.27 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds10
Heavy Atoms37
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500517.63
LogP ≤ 55.18
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of N-[[3-benzyl-2-[(2-methylphenyl)methylsulfonyl]imidazol-4-yl]methyl]-3-fluoro-N-prop-2-enylbenzamide?
The IUPAC name of N-[[3-benzyl-2-[(2-methylphenyl)methylsulfonyl]imidazol-4-yl]methyl]-3-fluoro-N-prop-2-enylbenzamide (CID 42825509) is N-[[3-benzyl-2-[(2-methylphenyl)methylsulfonyl]imidazol-4-yl]methyl]-3-fluoro-N-prop-2-enylbenzamide.
What is the SMILES notation for N-[[3-benzyl-2-[(2-methylphenyl)methylsulfonyl]imidazol-4-yl]methyl]-3-fluoro-N-prop-2-enylbenzamide?
The canonical SMILES for N-[[3-benzyl-2-[(2-methylphenyl)methylsulfonyl]imidazol-4-yl]methyl]-3-fluoro-N-prop-2-enylbenzamide is C=CCN(Cc1cnc(S(=O)(=O)Cc2ccccc2C)n1Cc1ccccc1)C(=O)c1cccc(F)c1.
What is the InChIKey of N-[[3-benzyl-2-[(2-methylphenyl)methylsulfonyl]imidazol-4-yl]methyl]-3-fluoro-N-prop-2-enylbenzamide?
The InChIKey is QZFBKBXQGHVUTN-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H28FN3O3S/c1-3-16-32(28(34)24-14-9-15-26(30)17-24)20-27-18-31-29(33(27)19-23-11-5-4-6-12-23)37(35,36)21-25-13-8-7-10-22(25)2/h3-15,17-18H,1,16,19-21H2,2H3.
What are the key properties of N-[[3-benzyl-2-[(2-methylphenyl)methylsulfonyl]imidazol-4-yl]methyl]-3-fluoro-N-prop-2-enylbenzamide?
N-[[3-benzyl-2-[(2-methylphenyl)methylsulfonyl]imidazol-4-yl]methyl]-3-fluoro-N-prop-2-enylbenzamide has a molecular weight of 517.63 g/mol, XLogP of 5.18, 10 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[[3-benzyl-2-[(2-methylphenyl)methylsulfonyl]imidazol-4-yl]methyl]-3-fluoro-N-prop-2-enylbenzamide is sourced from PubChem (CID 42825509), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).