N-(benzenesulfonyl)-1-[(2-chloro-4-fluorophenyl)methyl]-2-methylimidazole-4-carboxamide

C18H15ClFN3O3S — CID 57046966

IUPACN-(benzenesulfonyl)-1-[(2-chloro-4-fluorophenyl)methyl]-2-methylimidazole-4-carboxamide
SMILESCc1nc(C(=O)NS(=O)(=O)c2ccccc2)cn1Cc1ccc(F)cc1Cl
InChIInChI=1S/C18H15ClFN3O3S/c1-12-21-17(11-23(12)10-13-7-8-14(20)9-16(13)19)18(24)22-27(25,26)15-5-3-2-4-6-15/h2-9,11H,10H2,1H3,(H,22,24)
InChIKeyOFHJRTRGTYZWDN-UHFFFAOYSA-N
MW407.85 g/mol
LogP3.15
Rot. Bonds5

About N-(benzenesulfonyl)-1-[(2-chloro-4-fluorophenyl)methyl]-2-methylimidazole-4-carboxamide

N-(benzenesulfonyl)-1-[(2-chloro-4-fluorophenyl)methyl]-2-methylimidazole-4-carboxamide (PubChem CID 57046966) has the molecular formula C18H15ClFN3O3S and a molecular weight of 407.85 g/mol. Its IUPAC name is N-(benzenesulfonyl)-1-[(2-chloro-4-fluorophenyl)methyl]-2-methylimidazole-4-carboxamide.

Molecular Properties

Compound NameN-(benzenesulfonyl)-1-[(2-chloro-4-fluorophenyl)methyl]-2-methylimidazole-4-carboxamide
PubChem CID57046966
Molecular FormulaC18H15ClFN3O3S
Molecular Weight407.85 g/mol
Exact Mass407.05
IUPAC NameN-(benzenesulfonyl)-1-[(2-chloro-4-fluorophenyl)methyl]-2-methylimidazole-4-carboxamide
SMILESCc1nc(C(=O)NS(=O)(=O)c2ccccc2)cn1Cc1ccc(F)cc1Cl
InChIInChI=1S/C18H15ClFN3O3S/c1-12-21-17(11-23(12)10-13-7-8-14(20)9-16(13)19)18(24)22-27(25,26)15-5-3-2-4-6-15/h2-9,11H,10H2,1H3,(H,22,24)
InChIKeyOFHJRTRGTYZWDN-UHFFFAOYSA-N
XLogP3.15
TPSA81.06 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500407.85
LogP ≤ 53.15
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of N-(benzenesulfonyl)-1-[(2-chloro-4-fluorophenyl)methyl]-2-methylimidazole-4-carboxamide?
The IUPAC name of N-(benzenesulfonyl)-1-[(2-chloro-4-fluorophenyl)methyl]-2-methylimidazole-4-carboxamide (CID 57046966) is N-(benzenesulfonyl)-1-[(2-chloro-4-fluorophenyl)methyl]-2-methylimidazole-4-carboxamide.
What is the SMILES notation for N-(benzenesulfonyl)-1-[(2-chloro-4-fluorophenyl)methyl]-2-methylimidazole-4-carboxamide?
The canonical SMILES for N-(benzenesulfonyl)-1-[(2-chloro-4-fluorophenyl)methyl]-2-methylimidazole-4-carboxamide is Cc1nc(C(=O)NS(=O)(=O)c2ccccc2)cn1Cc1ccc(F)cc1Cl.
What is the InChIKey of N-(benzenesulfonyl)-1-[(2-chloro-4-fluorophenyl)methyl]-2-methylimidazole-4-carboxamide?
The InChIKey is OFHJRTRGTYZWDN-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H15ClFN3O3S/c1-12-21-17(11-23(12)10-13-7-8-14(20)9-16(13)19)18(24)22-27(25,26)15-5-3-2-4-6-15/h2-9,11H,10H2,1H3,(H,22,24).
What are the key properties of N-(benzenesulfonyl)-1-[(2-chloro-4-fluorophenyl)methyl]-2-methylimidazole-4-carboxamide?
N-(benzenesulfonyl)-1-[(2-chloro-4-fluorophenyl)methyl]-2-methylimidazole-4-carboxamide has a molecular weight of 407.85 g/mol, XLogP of 3.15, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-(benzenesulfonyl)-1-[(2-chloro-4-fluorophenyl)methyl]-2-methylimidazole-4-carboxamide is sourced from PubChem (CID 57046966), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).