(2S)-N-[2-(2-methylbenzimidazol-1-yl)ethyl]-2-[[2-(trifluoromethyl)phenyl]sulfonylamino]propanamide

C20H21F3N4O3S — CID 37210962

IUPAC(2S)-N-[2-(2-methylbenzimidazol-1-yl)ethyl]-2-[[2-(trifluoromethyl)phenyl]sulfonylamino]propanamide
SMILESCc1nc2ccccc2n1CCNC(=O)[C@H](C)NS(=O)(=O)c1ccccc1C(F)(F)F
InChIInChI=1S/C20H21F3N4O3S/c1-13(26-31(29,30)18-10-6-3-7-15(18)20(21,22)23)19(28)24-11-12-27-14(2)25-16-8-4-5-9-17(16)27/h3-10,13,26H,11-12H2,1-2H3,(H,24,28)/t13-/m0/s1
InChIKeyXMHMVBOKHUMTSE-ZDUSSCGKSA-N
MW454.47 g/mol
LogP2.85
Rot. Bonds7

About (2S)-N-[2-(2-methylbenzimidazol-1-yl)ethyl]-2-[[2-(trifluoromethyl)phenyl]sulfonylamino]propanamide

(2S)-N-[2-(2-methylbenzimidazol-1-yl)ethyl]-2-[[2-(trifluoromethyl)phenyl]sulfonylamino]propanamide (PubChem CID 37210962) has the molecular formula C20H21F3N4O3S and a molecular weight of 454.47 g/mol. Its IUPAC name is (2S)-N-[2-(2-methylbenzimidazol-1-yl)ethyl]-2-[[2-(trifluoromethyl)phenyl]sulfonylamino]propanamide.

Molecular Properties

Compound Name(2S)-N-[2-(2-methylbenzimidazol-1-yl)ethyl]-2-[[2-(trifluoromethyl)phenyl]sulfonylamino]propanamide
PubChem CID37210962
Molecular FormulaC20H21F3N4O3S
Molecular Weight454.47 g/mol
Exact Mass454.13
IUPAC Name(2S)-N-[2-(2-methylbenzimidazol-1-yl)ethyl]-2-[[2-(trifluoromethyl)phenyl]sulfonylamino]propanamide
SMILESCc1nc2ccccc2n1CCNC(=O)[C@H](C)NS(=O)(=O)c1ccccc1C(F)(F)F
InChIInChI=1S/C20H21F3N4O3S/c1-13(26-31(29,30)18-10-6-3-7-15(18)20(21,22)23)19(28)24-11-12-27-14(2)25-16-8-4-5-9-17(16)27/h3-10,13,26H,11-12H2,1-2H3,(H,24,28)/t13-/m0/s1
InChIKeyXMHMVBOKHUMTSE-ZDUSSCGKSA-N
XLogP2.85
TPSA93.09 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500454.47
LogP ≤ 52.85
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Related Compounds

N-[1-[2-(2-methylbenzimidazol-1-yl)ethylamino]-1-oxopropan-2-yl]thiophene-2-carboxamide
CID 51302369
(2S)-2-amino-N-[2-(2-methylbenzimidazol-1-yl)ethyl]propanamide
CID 78968968
(2R)-2-amino-3,3-dimethyl-N-[2-(2-methylbenzimidazol-1-yl)ethyl]butanamide
CID 103929612
N-[(4-methylphenyl)methyl]-2-[[2-(trifluoromethyl)phenyl]sulfonylamino]propanamide
CID 17482632
(2S)-2-[[2-(trifluoromethyl)phenyl]sulfonylamino]-N-[2-(2,4,6-trimethylphenyl)ethyl]propanamide
CID 55940569
2-methyl-N-[2-(2-methylbenzimidazol-1-yl)ethyl]-2-phenylpropanamide
CID 37210944
5-amino-2-methyl-N-[2-(2-methylbenzimidazol-1-yl)ethyl]pentanamide
CID 104684754
2-(aminomethyl)-3-methyl-N-[2-(2-methylbenzimidazol-1-yl)ethyl]butanamide
CID 65229175
(2S)-2-amino-4-methyl-N-[2-(2-methylbenzimidazol-1-yl)ethyl]pentanamide
CID 61274419
2-benzylsulfanyl-N-[2-(2-methylbenzimidazol-1-yl)ethyl]propanamide
CID 55775708
N-[(2S)-1-[2-(4,6-dimethylpyrimidin-2-yl)hydrazinyl]-1-oxopropan-2-yl]-2-(trifluoromethyl)benzenesulfonamide
CID 30132868
3-amino-N-[2-(2-methylbenzimidazol-1-yl)ethyl]butanamide
CID 61276149

Frequently Asked Questions

What is the IUPAC name of (2S)-N-[2-(2-methylbenzimidazol-1-yl)ethyl]-2-[[2-(trifluoromethyl)phenyl]sulfonylamino]propanamide?
The IUPAC name of (2S)-N-[2-(2-methylbenzimidazol-1-yl)ethyl]-2-[[2-(trifluoromethyl)phenyl]sulfonylamino]propanamide (CID 37210962) is (2S)-N-[2-(2-methylbenzimidazol-1-yl)ethyl]-2-[[2-(trifluoromethyl)phenyl]sulfonylamino]propanamide.
What is the SMILES notation for (2S)-N-[2-(2-methylbenzimidazol-1-yl)ethyl]-2-[[2-(trifluoromethyl)phenyl]sulfonylamino]propanamide?
The canonical SMILES for (2S)-N-[2-(2-methylbenzimidazol-1-yl)ethyl]-2-[[2-(trifluoromethyl)phenyl]sulfonylamino]propanamide is Cc1nc2ccccc2n1CCNC(=O)[C@H](C)NS(=O)(=O)c1ccccc1C(F)(F)F.
What is the InChIKey of (2S)-N-[2-(2-methylbenzimidazol-1-yl)ethyl]-2-[[2-(trifluoromethyl)phenyl]sulfonylamino]propanamide?
The InChIKey is XMHMVBOKHUMTSE-ZDUSSCGKSA-N. The full InChI is InChI=1S/C20H21F3N4O3S/c1-13(26-31(29,30)18-10-6-3-7-15(18)20(21,22)23)19(28)24-11-12-27-14(2)25-16-8-4-5-9-17(16)27/h3-10,13,26H,11-12H2,1-2H3,(H,24,28)/t13-/m0/s1.
What are the key properties of (2S)-N-[2-(2-methylbenzimidazol-1-yl)ethyl]-2-[[2-(trifluoromethyl)phenyl]sulfonylamino]propanamide?
(2S)-N-[2-(2-methylbenzimidazol-1-yl)ethyl]-2-[[2-(trifluoromethyl)phenyl]sulfonylamino]propanamide has a molecular weight of 454.47 g/mol, XLogP of 2.85, 7 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-N-[2-(2-methylbenzimidazol-1-yl)ethyl]-2-[[2-(trifluoromethyl)phenyl]sulfonylamino]propanamide is sourced from PubChem (CID 37210962), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).