ethyl 2-[4-[(2S)-2-[[4-bromo-2-(trifluoromethoxy)phenyl]sulfonylamino]-2-[6-(trifluoromethyl)-1H-benzimidazol-2-yl]ethyl]-N-sulfamoylanilino]acetate

C27H24BrF6N5O7S2 — CID 58746584

IUPACethyl 2-[4-[(2S)-2-[[4-bromo-2-(trifluoromethoxy)phenyl]sulfonylamino]-2-[6-(trifluoromethyl)-1H-benzimidazol-2-yl]ethyl]-N-sulfamoylanilino]acetate
SMILESCCOC(=O)CN(c1ccc(C[C@H](NS(=O)(=O)c2ccc(Br)cc2OC(F)(F)F)c2nc3ccc(C(F)(F)F)cc3[nH]2)cc1)S(N)(=O)=O
InChIInChI=1S/C27H24BrF6N5O7S2/c1-2-45-24(40)14-39(48(35,43)44)18-7-3-15(4-8-18)11-21(25-36-19-9-5-16(26(29,30)31)12-20(19)37-25)38-47(41,42)23-10-6-17(28)13-22(23)46-27(32,33)34/h3-10,12-13,21,38H,2,11,14H2,1H3,(H,36,37)(H2,35,43,44)/t21-/m0/s1
InChIKeyOVLBYFKFNISAKQ-NRFANRHFSA-N
MW788.54 g/mol
LogP5.08
Rot. Bonds12

About ethyl 2-[4-[(2S)-2-[[4-bromo-2-(trifluoromethoxy)phenyl]sulfonylamino]-2-[6-(trifluoromethyl)-1H-benzimidazol-2-yl]ethyl]-N-sulfamoylanilino]acetate

ethyl 2-[4-[(2S)-2-[[4-bromo-2-(trifluoromethoxy)phenyl]sulfonylamino]-2-[6-(trifluoromethyl)-1H-benzimidazol-2-yl]ethyl]-N-sulfamoylanilino]acetate (PubChem CID 58746584) has the molecular formula C27H24BrF6N5O7S2 and a molecular weight of 788.54 g/mol. Its IUPAC name is ethyl 2-[4-[(2S)-2-[[4-bromo-2-(trifluoromethoxy)phenyl]sulfonylamino]-2-[6-(trifluoromethyl)-1H-benzimidazol-2-yl]ethyl]-N-sulfamoylanilino]acetate.

Molecular Properties

Compound Nameethyl 2-[4-[(2S)-2-[[4-bromo-2-(trifluoromethoxy)phenyl]sulfonylamino]-2-[6-(trifluoromethyl)-1H-benzimidazol-2-yl]ethyl]-N-sulfamoylanilino]acetate
PubChem CID58746584
Molecular FormulaC27H24BrF6N5O7S2
Molecular Weight788.54 g/mol
Exact Mass787.02
IUPAC Nameethyl 2-[4-[(2S)-2-[[4-bromo-2-(trifluoromethoxy)phenyl]sulfonylamino]-2-[6-(trifluoromethyl)-1H-benzimidazol-2-yl]ethyl]-N-sulfamoylanilino]acetate
SMILESCCOC(=O)CN(c1ccc(C[C@H](NS(=O)(=O)c2ccc(Br)cc2OC(F)(F)F)c2nc3ccc(C(F)(F)F)cc3[nH]2)cc1)S(N)(=O)=O
InChIInChI=1S/C27H24BrF6N5O7S2/c1-2-45-24(40)14-39(48(35,43)44)18-7-3-15(4-8-18)11-21(25-36-19-9-5-16(26(29,30)31)12-20(19)37-25)38-47(41,42)23-10-6-17(28)13-22(23)46-27(32,33)34/h3-10,12-13,21,38H,2,11,14H2,1H3,(H,36,37)(H2,35,43,44)/t21-/m0/s1
InChIKeyOVLBYFKFNISAKQ-NRFANRHFSA-N
XLogP5.08
TPSA173.78 Ų
H-Bond Donors3
H-Bond Acceptors8
Rotatable Bonds12
Heavy Atoms48
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500788.54
LogP ≤ 55.08
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 108

Analyze ethyl 2-[4-[(2S)-2-[[4-bromo-2-(trifluoromethoxy)phenyl]sulfonylamino]-2-[6-(trifluoromethyl)-1H-benzimidazol-2-yl]ethyl]-N-sulfamoylanilino]acetate with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

ethyl 2-[4-[(2S)-2-[(4-phenylphenyl)sulfonylamino]-2-[6-(trifluoromethyl)-1H-benzimidazol-2-yl]ethyl]-N-sulfamoylanilino]acetate
CID 58746492
2-[N-sulfamoyl-4-[(2S)-2-[6-(trifluoromethyl)-1H-benzimidazol-2-yl]-2-[[4-(trifluoromethyl)phenyl]sulfonylamino]ethyl]anilino]acetic acid;2,2,2-trifluoroacetic acid
CID 87906737
ethyl 2-[2-chloro-N-[(2-methylpropan-2-yl)oxycarbonylsulfamoyl]-4-[(2S)-2-[(4-phenylphenyl)sulfonylamino]-2-[6-(trifluoromethyl)-1H-benzimidazol-2-yl]ethyl]anilino]acetate
CID 58746887
2-[2-chloro-N-sulfamoyl-4-[(2S)-2-[6-(trifluoromethyl)-1H-benzimidazol-2-yl]-2-[[4-(trifluoromethyl)phenyl]sulfonylamino]ethyl]anilino]acetic acid;2,2,2-trifluoroacetic acid
CID 87906777
N-[(1S)-2-[3-chloro-4-(1,1,4-trioxo-1,2,5-thiadiazolidin-2-yl)phenyl]-1-[6-(trifluoromethyl)-1H-benzimidazol-2-yl]ethyl]-2-(trifluoromethoxy)-4-(trifluoromethyl)benzenesulfonamide
CID 58746802
[2-(4-methoxyphenyl)-1-[6-(trifluoromethyl)-1H-benzimidazol-2-yl]ethyl]carbamic acid
CID 121471468
[4-[(2S)-2-[(2-methylpropan-2-yl)oxycarbonylamino]-2-[6-(trifluoromethyl)-1H-benzimidazol-2-yl]ethyl]-N-[(2-methylpropan-2-yl)oxycarbonylsulfamoyl]anilino] acetate
CID 87970143
ethyl 3-benzylsulfanyl-2-[[4-bromo-2-(trifluoromethoxy)phenyl]sulfonylamino]propanoate
CID 3703624
N-[4-bromo-2-(trifluoromethoxy)phenyl]sulfanyl-1-[6-(trifluoromethyl)-1H-benzimidazol-2-yl]methanamine
CID 143033028
tert-butyl N-[(1R)-2-(4-bromophenyl)-1-(6-methyl-1H-benzimidazol-2-yl)ethyl]carbamate
CID 131748705
2-(trifluoromethoxy)-N-[6-(trifluoromethyl)-1H-benzimidazol-2-yl]benzenesulfonamide
CID 75396723
methyl 2-[(1S)-1-[[3,5-bis(trifluoromethyl)phenyl]sulfonylamino]-2-[4-(1,1,3-trioxo-1,2-thiazolidin-5-yl)phenyl]ethyl]-3H-benzimidazole-5-carboxylate
CID 87906818

Frequently Asked Questions

What is the IUPAC name of ethyl 2-[4-[(2S)-2-[[4-bromo-2-(trifluoromethoxy)phenyl]sulfonylamino]-2-[6-(trifluoromethyl)-1H-benzimidazol-2-yl]ethyl]-N-sulfamoylanilino]acetate?
The IUPAC name of ethyl 2-[4-[(2S)-2-[[4-bromo-2-(trifluoromethoxy)phenyl]sulfonylamino]-2-[6-(trifluoromethyl)-1H-benzimidazol-2-yl]ethyl]-N-sulfamoylanilino]acetate (CID 58746584) is ethyl 2-[4-[(2S)-2-[[4-bromo-2-(trifluoromethoxy)phenyl]sulfonylamino]-2-[6-(trifluoromethyl)-1H-benzimidazol-2-yl]ethyl]-N-sulfamoylanilino]acetate.
What is the SMILES notation for ethyl 2-[4-[(2S)-2-[[4-bromo-2-(trifluoromethoxy)phenyl]sulfonylamino]-2-[6-(trifluoromethyl)-1H-benzimidazol-2-yl]ethyl]-N-sulfamoylanilino]acetate?
The canonical SMILES for ethyl 2-[4-[(2S)-2-[[4-bromo-2-(trifluoromethoxy)phenyl]sulfonylamino]-2-[6-(trifluoromethyl)-1H-benzimidazol-2-yl]ethyl]-N-sulfamoylanilino]acetate is CCOC(=O)CN(c1ccc(C[C@H](NS(=O)(=O)c2ccc(Br)cc2OC(F)(F)F)c2nc3ccc(C(F)(F)F)cc3[nH]2)cc1)S(N)(=O)=O.
What is the InChIKey of ethyl 2-[4-[(2S)-2-[[4-bromo-2-(trifluoromethoxy)phenyl]sulfonylamino]-2-[6-(trifluoromethyl)-1H-benzimidazol-2-yl]ethyl]-N-sulfamoylanilino]acetate?
The InChIKey is OVLBYFKFNISAKQ-NRFANRHFSA-N. The full InChI is InChI=1S/C27H24BrF6N5O7S2/c1-2-45-24(40)14-39(48(35,43)44)18-7-3-15(4-8-18)11-21(25-36-19-9-5-16(26(29,30)31)12-20(19)37-25)38-47(41,42)23-10-6-17(28)13-22(23)46-27(32,33)34/h3-10,12-13,21,38H,2,11,14H2,1H3,(H,36,37)(H2,35,43,44)/t21-/m0/s1.
What are the key properties of ethyl 2-[4-[(2S)-2-[[4-bromo-2-(trifluoromethoxy)phenyl]sulfonylamino]-2-[6-(trifluoromethyl)-1H-benzimidazol-2-yl]ethyl]-N-sulfamoylanilino]acetate?
ethyl 2-[4-[(2S)-2-[[4-bromo-2-(trifluoromethoxy)phenyl]sulfonylamino]-2-[6-(trifluoromethyl)-1H-benzimidazol-2-yl]ethyl]-N-sulfamoylanilino]acetate has a molecular weight of 788.54 g/mol, XLogP of 5.08, 12 rotatable bonds, 3 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 2-[4-[(2S)-2-[[4-bromo-2-(trifluoromethoxy)phenyl]sulfonylamino]-2-[6-(trifluoromethyl)-1H-benzimidazol-2-yl]ethyl]-N-sulfamoylanilino]acetate is sourced from PubChem (CID 58746584), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).