3-[[(1S)-1-[1-(difluoromethyl)benzimidazol-2-yl]ethyl]sulfamoyl]thiophene-2-carboxylic acid

C15H13F2N3O4S2 — CID 25358247

IUPAC3-[[(1S)-1-[1-(difluoromethyl)benzimidazol-2-yl]ethyl]sulfamoyl]thiophene-2-carboxylic acid
SMILESC[C@H](NS(=O)(=O)c1ccsc1C(=O)O)c1nc2ccccc2n1C(F)F
InChIInChI=1S/C15H13F2N3O4S2/c1-8(19-26(23,24)11-6-7-25-12(11)14(21)22)13-18-9-4-2-3-5-10(9)20(13)15(16)17/h2-8,15,19H,1H3,(H,21,22)/t8-/m0/s1
InChIKeyFJDDCKBXDSELDZ-QMMMGPOBSA-N
MW401.42 g/mol
LogP3.23
Rot. Bonds6

About 3-[[(1S)-1-[1-(difluoromethyl)benzimidazol-2-yl]ethyl]sulfamoyl]thiophene-2-carboxylic acid

3-[[(1S)-1-[1-(difluoromethyl)benzimidazol-2-yl]ethyl]sulfamoyl]thiophene-2-carboxylic acid (PubChem CID 25358247) has the molecular formula C15H13F2N3O4S2 and a molecular weight of 401.42 g/mol. Its IUPAC name is 3-[[(1S)-1-[1-(difluoromethyl)benzimidazol-2-yl]ethyl]sulfamoyl]thiophene-2-carboxylic acid.

Molecular Properties

Compound Name3-[[(1S)-1-[1-(difluoromethyl)benzimidazol-2-yl]ethyl]sulfamoyl]thiophene-2-carboxylic acid
PubChem CID25358247
Molecular FormulaC15H13F2N3O4S2
Molecular Weight401.42 g/mol
Exact Mass401.03
IUPAC Name3-[[(1S)-1-[1-(difluoromethyl)benzimidazol-2-yl]ethyl]sulfamoyl]thiophene-2-carboxylic acid
SMILESC[C@H](NS(=O)(=O)c1ccsc1C(=O)O)c1nc2ccccc2n1C(F)F
InChIInChI=1S/C15H13F2N3O4S2/c1-8(19-26(23,24)11-6-7-25-12(11)14(21)22)13-18-9-4-2-3-5-10(9)20(13)15(16)17/h2-8,15,19H,1H3,(H,21,22)/t8-/m0/s1
InChIKeyFJDDCKBXDSELDZ-QMMMGPOBSA-N
XLogP3.23
TPSA101.29 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500401.42
LogP ≤ 53.23
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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Related Compounds

2-bromo-N-[(1S)-1-[1-(difluoromethyl)benzimidazol-2-yl]ethyl]-4-methylbenzenesulfonamide
CID 25330658
2-bromo-N-[(1R)-1-[1-(difluoromethyl)benzimidazol-2-yl]ethyl]-4-methylbenzenesulfonamide
CID 25330657
methyl 3-[[(1S)-1-[1-(difluoromethyl)benzimidazol-2-yl]ethyl]sulfamoyl]-4-methylbenzoate
CID 25330309
4-bromo-N-[(1R)-1-[1-(difluoromethyl)benzimidazol-2-yl]ethyl]-3-methylbenzenesulfonamide
CID 41022522
N-[(1S)-1-[1-(difluoromethyl)benzimidazol-2-yl]ethyl]-5,6,7,8-tetrahydronaphthalene-2-sulfonamide
CID 41023615
N-[1-[1-(difluoromethyl)benzimidazol-2-yl]ethyl]-4-(2-phenylethynyl)benzamide
CID 24597937
N-[1-[1-(difluoromethyl)benzimidazol-2-yl]ethyl]-2,4-dioxo-1H-quinazoline-6-sulfonamide
CID 47022484
(1S)-1-[1-(difluoromethyl)benzimidazol-2-yl]ethanol
CID 7042738
N-[1-[1-(difluoromethyl)benzimidazol-2-yl]ethyl]-1,3-benzodioxole-5-carboxamide
CID 42932140
1-[1-(difluoromethyl)benzimidazol-2-yl]ethyl benzoate
CID 18155834
3-(3-methylpentan-2-ylsulfamoyl)thiophene-2-carboxylic acid
CID 54950851
1-[1-(4-chlorophenyl)ethyl]-3-[1-[1-(difluoromethyl)benzimidazol-2-yl]ethyl]-1-methylurea
CID 42889930

Frequently Asked Questions

What is the IUPAC name of 3-[[(1S)-1-[1-(difluoromethyl)benzimidazol-2-yl]ethyl]sulfamoyl]thiophene-2-carboxylic acid?
The IUPAC name of 3-[[(1S)-1-[1-(difluoromethyl)benzimidazol-2-yl]ethyl]sulfamoyl]thiophene-2-carboxylic acid (CID 25358247) is 3-[[(1S)-1-[1-(difluoromethyl)benzimidazol-2-yl]ethyl]sulfamoyl]thiophene-2-carboxylic acid.
What is the SMILES notation for 3-[[(1S)-1-[1-(difluoromethyl)benzimidazol-2-yl]ethyl]sulfamoyl]thiophene-2-carboxylic acid?
The canonical SMILES for 3-[[(1S)-1-[1-(difluoromethyl)benzimidazol-2-yl]ethyl]sulfamoyl]thiophene-2-carboxylic acid is C[C@H](NS(=O)(=O)c1ccsc1C(=O)O)c1nc2ccccc2n1C(F)F.
What is the InChIKey of 3-[[(1S)-1-[1-(difluoromethyl)benzimidazol-2-yl]ethyl]sulfamoyl]thiophene-2-carboxylic acid?
The InChIKey is FJDDCKBXDSELDZ-QMMMGPOBSA-N. The full InChI is InChI=1S/C15H13F2N3O4S2/c1-8(19-26(23,24)11-6-7-25-12(11)14(21)22)13-18-9-4-2-3-5-10(9)20(13)15(16)17/h2-8,15,19H,1H3,(H,21,22)/t8-/m0/s1.
What are the key properties of 3-[[(1S)-1-[1-(difluoromethyl)benzimidazol-2-yl]ethyl]sulfamoyl]thiophene-2-carboxylic acid?
3-[[(1S)-1-[1-(difluoromethyl)benzimidazol-2-yl]ethyl]sulfamoyl]thiophene-2-carboxylic acid has a molecular weight of 401.42 g/mol, XLogP of 3.23, 6 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[[(1S)-1-[1-(difluoromethyl)benzimidazol-2-yl]ethyl]sulfamoyl]thiophene-2-carboxylic acid is sourced from PubChem (CID 25358247), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).