2-bromo-N-[(1S)-1-[1-(difluoromethyl)benzimidazol-2-yl]ethyl]-4-methylbenzenesulfonamide

C17H16BrF2N3O2S — CID 25330658

IUPAC2-bromo-N-[(1S)-1-[1-(difluoromethyl)benzimidazol-2-yl]ethyl]-4-methylbenzenesulfonamide
SMILESCc1ccc(S(=O)(=O)N[C@@H](C)c2nc3ccccc3n2C(F)F)c(Br)c1
InChIInChI=1S/C17H16BrF2N3O2S/c1-10-7-8-15(12(18)9-10)26(24,25)22-11(2)16-21-13-5-3-4-6-14(13)23(16)17(19)20/h3-9,11,17,22H,1-2H3/t11-/m0/s1
InChIKeyPXGMVGDGQDTRTQ-NSHDSACASA-N
MW444.30 g/mol
LogP4.54
Rot. Bonds5

About 2-bromo-N-[(1S)-1-[1-(difluoromethyl)benzimidazol-2-yl]ethyl]-4-methylbenzenesulfonamide

2-bromo-N-[(1S)-1-[1-(difluoromethyl)benzimidazol-2-yl]ethyl]-4-methylbenzenesulfonamide (PubChem CID 25330658) has the molecular formula C17H16BrF2N3O2S and a molecular weight of 444.30 g/mol. Its IUPAC name is 2-bromo-N-[(1S)-1-[1-(difluoromethyl)benzimidazol-2-yl]ethyl]-4-methylbenzenesulfonamide.

Molecular Properties

Compound Name2-bromo-N-[(1S)-1-[1-(difluoromethyl)benzimidazol-2-yl]ethyl]-4-methylbenzenesulfonamide
PubChem CID25330658
Molecular FormulaC17H16BrF2N3O2S
Molecular Weight444.30 g/mol
Exact Mass443.01
IUPAC Name2-bromo-N-[(1S)-1-[1-(difluoromethyl)benzimidazol-2-yl]ethyl]-4-methylbenzenesulfonamide
SMILESCc1ccc(S(=O)(=O)N[C@@H](C)c2nc3ccccc3n2C(F)F)c(Br)c1
InChIInChI=1S/C17H16BrF2N3O2S/c1-10-7-8-15(12(18)9-10)26(24,25)22-11(2)16-21-13-5-3-4-6-14(13)23(16)17(19)20/h3-9,11,17,22H,1-2H3/t11-/m0/s1
InChIKeyPXGMVGDGQDTRTQ-NSHDSACASA-N
XLogP4.54
TPSA63.99 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500444.30
LogP ≤ 54.54
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

2-bromo-N-[(1R)-1-[1-(difluoromethyl)benzimidazol-2-yl]ethyl]-4-methylbenzenesulfonamide
CID 25330657
4-bromo-N-[(1R)-1-[1-(difluoromethyl)benzimidazol-2-yl]ethyl]-3-methylbenzenesulfonamide
CID 41022522
methyl 3-[[(1S)-1-[1-(difluoromethyl)benzimidazol-2-yl]ethyl]sulfamoyl]-4-methylbenzoate
CID 25330309
N-[(1S)-1-[1-(difluoromethyl)benzimidazol-2-yl]ethyl]-5,6,7,8-tetrahydronaphthalene-2-sulfonamide
CID 41023615
3-[[(1S)-1-[1-(difluoromethyl)benzimidazol-2-yl]ethyl]sulfamoyl]thiophene-2-carboxylic acid
CID 25358247
N-[1-[1-(difluoromethyl)benzimidazol-2-yl]ethyl]-2,4-dioxo-1H-quinazoline-6-sulfonamide
CID 47022484
2-bromo-N-(3,3-dimethylbutan-2-yl)-4-methylbenzenesulfonamide
CID 115622947
N-[1-[1-(difluoromethyl)benzimidazol-2-yl]ethyl]-6-methyl-4-oxochromene-2-carboxamide
CID 17466752
2-bromo-N-[1-(4-bromophenyl)ethyl]-4-methylbenzenesulfonamide
CID 60732136
2-(2-bromo-4-chlorophenoxy)-N-[1-[1-(difluoromethyl)benzimidazol-2-yl]ethyl]propanamide
CID 24665902
(1S)-1-[1-(difluoromethyl)benzimidazol-2-yl]ethanol
CID 7042738
(2R)-2-[1-(difluoromethyl)benzimidazol-2-yl]propan-1-amine
CID 41088280

Frequently Asked Questions

What is the IUPAC name of 2-bromo-N-[(1S)-1-[1-(difluoromethyl)benzimidazol-2-yl]ethyl]-4-methylbenzenesulfonamide?
The IUPAC name of 2-bromo-N-[(1S)-1-[1-(difluoromethyl)benzimidazol-2-yl]ethyl]-4-methylbenzenesulfonamide (CID 25330658) is 2-bromo-N-[(1S)-1-[1-(difluoromethyl)benzimidazol-2-yl]ethyl]-4-methylbenzenesulfonamide.
What is the SMILES notation for 2-bromo-N-[(1S)-1-[1-(difluoromethyl)benzimidazol-2-yl]ethyl]-4-methylbenzenesulfonamide?
The canonical SMILES for 2-bromo-N-[(1S)-1-[1-(difluoromethyl)benzimidazol-2-yl]ethyl]-4-methylbenzenesulfonamide is Cc1ccc(S(=O)(=O)N[C@@H](C)c2nc3ccccc3n2C(F)F)c(Br)c1.
What is the InChIKey of 2-bromo-N-[(1S)-1-[1-(difluoromethyl)benzimidazol-2-yl]ethyl]-4-methylbenzenesulfonamide?
The InChIKey is PXGMVGDGQDTRTQ-NSHDSACASA-N. The full InChI is InChI=1S/C17H16BrF2N3O2S/c1-10-7-8-15(12(18)9-10)26(24,25)22-11(2)16-21-13-5-3-4-6-14(13)23(16)17(19)20/h3-9,11,17,22H,1-2H3/t11-/m0/s1.
What are the key properties of 2-bromo-N-[(1S)-1-[1-(difluoromethyl)benzimidazol-2-yl]ethyl]-4-methylbenzenesulfonamide?
2-bromo-N-[(1S)-1-[1-(difluoromethyl)benzimidazol-2-yl]ethyl]-4-methylbenzenesulfonamide has a molecular weight of 444.30 g/mol, XLogP of 4.54, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-bromo-N-[(1S)-1-[1-(difluoromethyl)benzimidazol-2-yl]ethyl]-4-methylbenzenesulfonamide is sourced from PubChem (CID 25330658), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).