N-ethyl-N-[(1S)-1-(4-fluorophenyl)ethyl]-3H-benzimidazole-5-sulfonamide

C17H18FN3O2S — CID 176509392

IUPACN-ethyl-N-[(1S)-1-(4-fluorophenyl)ethyl]-3H-benzimidazole-5-sulfonamide
SMILESCCN([C@@H](C)c1ccc(F)cc1)S(=O)(=O)c1ccc2nc[nH]c2c1
InChIInChI=1S/C17H18FN3O2S/c1-3-21(12(2)13-4-6-14(18)7-5-13)24(22,23)15-8-9-16-17(10-15)20-11-19-16/h4-12H,3H2,1-2H3,(H,19,20)/t12-/m0/s1
InChIKeyXSEDEOYJIFANRS-LBPRGKRZSA-N
MW347.42 g/mol
LogP3.47
Rot. Bonds5

About N-ethyl-N-[(1S)-1-(4-fluorophenyl)ethyl]-3H-benzimidazole-5-sulfonamide

N-ethyl-N-[(1S)-1-(4-fluorophenyl)ethyl]-3H-benzimidazole-5-sulfonamide (PubChem CID 176509392) has the molecular formula C17H18FN3O2S and a molecular weight of 347.42 g/mol. Its IUPAC name is N-ethyl-N-[(1S)-1-(4-fluorophenyl)ethyl]-3H-benzimidazole-5-sulfonamide.

Molecular Properties

Compound NameN-ethyl-N-[(1S)-1-(4-fluorophenyl)ethyl]-3H-benzimidazole-5-sulfonamide
PubChem CID176509392
Molecular FormulaC17H18FN3O2S
Molecular Weight347.42 g/mol
Exact Mass347.11
IUPAC NameN-ethyl-N-[(1S)-1-(4-fluorophenyl)ethyl]-3H-benzimidazole-5-sulfonamide
SMILESCCN([C@@H](C)c1ccc(F)cc1)S(=O)(=O)c1ccc2nc[nH]c2c1
InChIInChI=1S/C17H18FN3O2S/c1-3-21(12(2)13-4-6-14(18)7-5-13)24(22,23)15-8-9-16-17(10-15)20-11-19-16/h4-12H,3H2,1-2H3,(H,19,20)/t12-/m0/s1
InChIKeyXSEDEOYJIFANRS-LBPRGKRZSA-N
XLogP3.47
TPSA66.06 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500347.42
LogP ≤ 53.47
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of N-ethyl-N-[(1S)-1-(4-fluorophenyl)ethyl]-3H-benzimidazole-5-sulfonamide?
The IUPAC name of N-ethyl-N-[(1S)-1-(4-fluorophenyl)ethyl]-3H-benzimidazole-5-sulfonamide (CID 176509392) is N-ethyl-N-[(1S)-1-(4-fluorophenyl)ethyl]-3H-benzimidazole-5-sulfonamide.
What is the SMILES notation for N-ethyl-N-[(1S)-1-(4-fluorophenyl)ethyl]-3H-benzimidazole-5-sulfonamide?
The canonical SMILES for N-ethyl-N-[(1S)-1-(4-fluorophenyl)ethyl]-3H-benzimidazole-5-sulfonamide is CCN([C@@H](C)c1ccc(F)cc1)S(=O)(=O)c1ccc2nc[nH]c2c1.
What is the InChIKey of N-ethyl-N-[(1S)-1-(4-fluorophenyl)ethyl]-3H-benzimidazole-5-sulfonamide?
The InChIKey is XSEDEOYJIFANRS-LBPRGKRZSA-N. The full InChI is InChI=1S/C17H18FN3O2S/c1-3-21(12(2)13-4-6-14(18)7-5-13)24(22,23)15-8-9-16-17(10-15)20-11-19-16/h4-12H,3H2,1-2H3,(H,19,20)/t12-/m0/s1.
What are the key properties of N-ethyl-N-[(1S)-1-(4-fluorophenyl)ethyl]-3H-benzimidazole-5-sulfonamide?
N-ethyl-N-[(1S)-1-(4-fluorophenyl)ethyl]-3H-benzimidazole-5-sulfonamide has a molecular weight of 347.42 g/mol, XLogP of 3.47, 5 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-ethyl-N-[(1S)-1-(4-fluorophenyl)ethyl]-3H-benzimidazole-5-sulfonamide is sourced from PubChem (CID 176509392), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).