(2S)-N-[[1-(difluoromethyl)benzimidazol-2-yl]methyl]-1-ethylsulfonyl-N-methylpropan-2-amine

C15H21F2N3O2S — CID 95900557

IUPAC(2S)-N-[[1-(difluoromethyl)benzimidazol-2-yl]methyl]-1-ethylsulfonyl-N-methylpropan-2-amine
SMILESCCS(=O)(=O)C[C@H](C)N(C)Cc1nc2ccccc2n1C(F)F
InChIInChI=1S/C15H21F2N3O2S/c1-4-23(21,22)10-11(2)19(3)9-14-18-12-7-5-6-8-13(12)20(14)15(16)17/h5-8,11,15H,4,9-10H2,1-3H3/t11-/m0/s1
InChIKeyODPJOVRSYGFVBK-NSHDSACASA-N
MW345.42 g/mol
LogP2.69
Rot. Bonds7

About (2S)-N-[[1-(difluoromethyl)benzimidazol-2-yl]methyl]-1-ethylsulfonyl-N-methylpropan-2-amine

(2S)-N-[[1-(difluoromethyl)benzimidazol-2-yl]methyl]-1-ethylsulfonyl-N-methylpropan-2-amine (PubChem CID 95900557) has the molecular formula C15H21F2N3O2S and a molecular weight of 345.42 g/mol. Its IUPAC name is (2S)-N-[[1-(difluoromethyl)benzimidazol-2-yl]methyl]-1-ethylsulfonyl-N-methylpropan-2-amine.

Molecular Properties

Compound Name(2S)-N-[[1-(difluoromethyl)benzimidazol-2-yl]methyl]-1-ethylsulfonyl-N-methylpropan-2-amine
PubChem CID95900557
Molecular FormulaC15H21F2N3O2S
Molecular Weight345.42 g/mol
Exact Mass345.13
IUPAC Name(2S)-N-[[1-(difluoromethyl)benzimidazol-2-yl]methyl]-1-ethylsulfonyl-N-methylpropan-2-amine
SMILESCCS(=O)(=O)C[C@H](C)N(C)Cc1nc2ccccc2n1C(F)F
InChIInChI=1S/C15H21F2N3O2S/c1-4-23(21,22)10-11(2)19(3)9-14-18-12-7-5-6-8-13(12)20(14)15(16)17/h5-8,11,15H,4,9-10H2,1-3H3/t11-/m0/s1
InChIKeyODPJOVRSYGFVBK-NSHDSACASA-N
XLogP2.69
TPSA55.20 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500345.42
LogP ≤ 52.69
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Related Compounds

2-bromo-N-[[1-(difluoromethyl)benzimidazol-2-yl]methyl]-4,5-dimethoxy-N-methylbenzenesulfonamide
CID 30784529
N-[[1-(difluoromethyl)benzimidazol-2-yl]methyl]-2-ethoxy-N-methylbenzamide
CID 39975772
4-(cyclopropylsulfamoyl)-N-[[1-(difluoromethyl)benzimidazol-2-yl]methyl]-N-methylbenzamide
CID 31403750
3-[[[1-(difluoromethyl)benzimidazol-2-yl]methyl-methylamino]methyl]-1,3-benzoxazole-2-thione
CID 25330180
N-[[1-(1-aminopropan-2-yl)benzimidazol-2-yl]methyl]-N-methylbutan-1-amine
CID 82311321
1-(difluoromethyl)-2-[(4-methylpiperidin-1-yl)methyl]benzimidazole
CID 134000947
N-[2-[[1-(difluoromethyl)benzimidazol-2-yl]methyl-methylamino]-2-oxoethyl]-2-naphthalen-1-ylacetamide
CID 25341725
N-(2,6-dichlorophenyl)-2-[[1-(difluoromethyl)benzimidazol-2-yl]methyl-ethylamino]acetamide
CID 78833865
1-(difluoromethyl)-2-[(3-methylsulfonylphenoxy)methyl]benzimidazole
CID 55733438
[1-(difluoromethyl)benzimidazol-2-yl]methyl 4-[methyl(phenyl)sulfamoyl]benzoate
CID 16624937
[1-(difluoromethyl)benzimidazol-2-yl]methyl 4-propan-2-ylbenzoate
CID 16624687
1-but-3-en-2-yl-2-ethylbenzimidazole
CID 116622499

Frequently Asked Questions

What is the IUPAC name of (2S)-N-[[1-(difluoromethyl)benzimidazol-2-yl]methyl]-1-ethylsulfonyl-N-methylpropan-2-amine?
The IUPAC name of (2S)-N-[[1-(difluoromethyl)benzimidazol-2-yl]methyl]-1-ethylsulfonyl-N-methylpropan-2-amine (CID 95900557) is (2S)-N-[[1-(difluoromethyl)benzimidazol-2-yl]methyl]-1-ethylsulfonyl-N-methylpropan-2-amine.
What is the SMILES notation for (2S)-N-[[1-(difluoromethyl)benzimidazol-2-yl]methyl]-1-ethylsulfonyl-N-methylpropan-2-amine?
The canonical SMILES for (2S)-N-[[1-(difluoromethyl)benzimidazol-2-yl]methyl]-1-ethylsulfonyl-N-methylpropan-2-amine is CCS(=O)(=O)C[C@H](C)N(C)Cc1nc2ccccc2n1C(F)F.
What is the InChIKey of (2S)-N-[[1-(difluoromethyl)benzimidazol-2-yl]methyl]-1-ethylsulfonyl-N-methylpropan-2-amine?
The InChIKey is ODPJOVRSYGFVBK-NSHDSACASA-N. The full InChI is InChI=1S/C15H21F2N3O2S/c1-4-23(21,22)10-11(2)19(3)9-14-18-12-7-5-6-8-13(12)20(14)15(16)17/h5-8,11,15H,4,9-10H2,1-3H3/t11-/m0/s1.
What are the key properties of (2S)-N-[[1-(difluoromethyl)benzimidazol-2-yl]methyl]-1-ethylsulfonyl-N-methylpropan-2-amine?
(2S)-N-[[1-(difluoromethyl)benzimidazol-2-yl]methyl]-1-ethylsulfonyl-N-methylpropan-2-amine has a molecular weight of 345.42 g/mol, XLogP of 2.69, 7 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-N-[[1-(difluoromethyl)benzimidazol-2-yl]methyl]-1-ethylsulfonyl-N-methylpropan-2-amine is sourced from PubChem (CID 95900557), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).