N-(benzenesulfonyl)-1-[(2,4-dichloro-5-fluorophenyl)methyl]-2-methylimidazole-4-carboxamide

C18H14Cl2FN3O3S — CID 57292910

IUPACN-(benzenesulfonyl)-1-[(2,4-dichloro-5-fluorophenyl)methyl]-2-methylimidazole-4-carboxamide
SMILESCc1nc(C(=O)NS(=O)(=O)c2ccccc2)cn1Cc1cc(F)c(Cl)cc1Cl
InChIInChI=1S/C18H14Cl2FN3O3S/c1-11-22-17(18(25)23-28(26,27)13-5-3-2-4-6-13)10-24(11)9-12-7-16(21)15(20)8-14(12)19/h2-8,10H,9H2,1H3,(H,23,25)
InChIKeyQDBVXHIUPLDZQN-UHFFFAOYSA-N
MW442.30 g/mol
LogP3.80
Rot. Bonds5

About N-(benzenesulfonyl)-1-[(2,4-dichloro-5-fluorophenyl)methyl]-2-methylimidazole-4-carboxamide

N-(benzenesulfonyl)-1-[(2,4-dichloro-5-fluorophenyl)methyl]-2-methylimidazole-4-carboxamide (PubChem CID 57292910) has the molecular formula C18H14Cl2FN3O3S and a molecular weight of 442.30 g/mol. Its IUPAC name is N-(benzenesulfonyl)-1-[(2,4-dichloro-5-fluorophenyl)methyl]-2-methylimidazole-4-carboxamide.

Molecular Properties

Compound NameN-(benzenesulfonyl)-1-[(2,4-dichloro-5-fluorophenyl)methyl]-2-methylimidazole-4-carboxamide
PubChem CID57292910
Molecular FormulaC18H14Cl2FN3O3S
Molecular Weight442.30 g/mol
Exact Mass441.01
IUPAC NameN-(benzenesulfonyl)-1-[(2,4-dichloro-5-fluorophenyl)methyl]-2-methylimidazole-4-carboxamide
SMILESCc1nc(C(=O)NS(=O)(=O)c2ccccc2)cn1Cc1cc(F)c(Cl)cc1Cl
InChIInChI=1S/C18H14Cl2FN3O3S/c1-11-22-17(18(25)23-28(26,27)13-5-3-2-4-6-13)10-24(11)9-12-7-16(21)15(20)8-14(12)19/h2-8,10H,9H2,1H3,(H,23,25)
InChIKeyQDBVXHIUPLDZQN-UHFFFAOYSA-N
XLogP3.80
TPSA81.06 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500442.30
LogP ≤ 53.80
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'halogenated_ring_1', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of N-(benzenesulfonyl)-1-[(2,4-dichloro-5-fluorophenyl)methyl]-2-methylimidazole-4-carboxamide?
The IUPAC name of N-(benzenesulfonyl)-1-[(2,4-dichloro-5-fluorophenyl)methyl]-2-methylimidazole-4-carboxamide (CID 57292910) is N-(benzenesulfonyl)-1-[(2,4-dichloro-5-fluorophenyl)methyl]-2-methylimidazole-4-carboxamide.
What is the SMILES notation for N-(benzenesulfonyl)-1-[(2,4-dichloro-5-fluorophenyl)methyl]-2-methylimidazole-4-carboxamide?
The canonical SMILES for N-(benzenesulfonyl)-1-[(2,4-dichloro-5-fluorophenyl)methyl]-2-methylimidazole-4-carboxamide is Cc1nc(C(=O)NS(=O)(=O)c2ccccc2)cn1Cc1cc(F)c(Cl)cc1Cl.
What is the InChIKey of N-(benzenesulfonyl)-1-[(2,4-dichloro-5-fluorophenyl)methyl]-2-methylimidazole-4-carboxamide?
The InChIKey is QDBVXHIUPLDZQN-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H14Cl2FN3O3S/c1-11-22-17(18(25)23-28(26,27)13-5-3-2-4-6-13)10-24(11)9-12-7-16(21)15(20)8-14(12)19/h2-8,10H,9H2,1H3,(H,23,25).
What are the key properties of N-(benzenesulfonyl)-1-[(2,4-dichloro-5-fluorophenyl)methyl]-2-methylimidazole-4-carboxamide?
N-(benzenesulfonyl)-1-[(2,4-dichloro-5-fluorophenyl)methyl]-2-methylimidazole-4-carboxamide has a molecular weight of 442.30 g/mol, XLogP of 3.80, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-(benzenesulfonyl)-1-[(2,4-dichloro-5-fluorophenyl)methyl]-2-methylimidazole-4-carboxamide is sourced from PubChem (CID 57292910), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).