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

C37H37ClF3N5O8S2 — CID 58746887

IUPACethyl 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
SMILESCCOC(=O)CN(c1ccc(C[C@H](NS(=O)(=O)c2ccc(-c3ccccc3)cc2)c2nc3ccc(C(F)(F)F)cc3[nH]2)cc1Cl)S(=O)(=O)NC(=O)OC(C)(C)C
InChIInChI=1S/C37H37ClF3N5O8S2/c1-5-53-33(47)22-46(56(51,52)45-35(48)54-36(2,3)4)32-18-11-23(19-28(32)38)20-31(34-42-29-17-14-26(37(39,40)41)21-30(29)43-34)44-55(49,50)27-15-12-25(13-16-27)24-9-7-6-8-10-24/h6-19,21,31,44H,5,20,22H2,1-4H3,(H,42,43)(H,45,48)/t31-/m0/s1
InChIKeyDFDBEOUAXUPGDY-HKBQPEDESA-N
MW836.31 g/mol
LogP7.30
Rot. Bonds13

About 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

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 (PubChem CID 58746887) has the molecular formula C37H37ClF3N5O8S2 and a molecular weight of 836.31 g/mol. Its IUPAC name is 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.

Molecular Properties

Compound Nameethyl 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
PubChem CID58746887
Molecular FormulaC37H37ClF3N5O8S2
Molecular Weight836.31 g/mol
Exact Mass835.17
IUPAC Nameethyl 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
SMILESCCOC(=O)CN(c1ccc(C[C@H](NS(=O)(=O)c2ccc(-c3ccccc3)cc2)c2nc3ccc(C(F)(F)F)cc3[nH]2)cc1Cl)S(=O)(=O)NC(=O)OC(C)(C)C
InChIInChI=1S/C37H37ClF3N5O8S2/c1-5-53-33(47)22-46(56(51,52)45-35(48)54-36(2,3)4)32-18-11-23(19-28(32)38)20-31(34-42-29-17-14-26(37(39,40)41)21-30(29)43-34)44-55(49,50)27-15-12-25(13-16-27)24-9-7-6-8-10-24/h6-19,21,31,44H,5,20,22H2,1-4H3,(H,42,43)(H,45,48)/t31-/m0/s1
InChIKeyDFDBEOUAXUPGDY-HKBQPEDESA-N
XLogP7.30
TPSA176.86 Ų
H-Bond Donors3
H-Bond Acceptors9
Rotatable Bonds13
Heavy Atoms56
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500836.31
LogP ≤ 57.30
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 109

Analyze 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 with MolForge

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Related Compounds

ethyl 2-[4-[(2S)-2-[(4-phenylphenyl)sulfonylamino]-2-[6-(trifluoromethyl)-1H-benzimidazol-2-yl]ethyl]-N-sulfamoylanilino]acetate
CID 58746492
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
ethyl 2-[4-[(2S)-2-[[4-bromo-2-(trifluoromethoxy)phenyl]sulfonylamino]-2-[6-(trifluoromethyl)-1H-benzimidazol-2-yl]ethyl]-N-sulfamoylanilino]acetate
CID 58746584
[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
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
[2-(4-methoxyphenyl)-1-[6-(trifluoromethyl)-1H-benzimidazol-2-yl]ethyl]carbamic acid
CID 121471468
methyl 2-[(1S)-1-[(4-phenylphenyl)sulfonylamino]-2-[4-(1,1,3-trioxo-1,2-thiazolidin-5-yl)phenyl]ethyl]-3H-benzimidazole-5-carboxylate
CID 11535071
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
ethyl 2-[[2-chloro-5-(trifluoromethyl)phenyl]sulfonylamino]-3-phenylpropanoate
CID 3406154
tert-butyl N-[1-(1H-benzimidazol-2-yl)-2-[2-fluoro-4-(trifluoromethyl)phenyl]ethyl]carbamate
CID 131748710
N-[(1S)-1-(1H-benzimidazol-2-yl)-2-[4-(1,1,3-trioxo-1,2-thiazolidin-5-yl)phenyl]ethyl]-4-(4-chlorophenyl)-3-(trifluoromethyl)benzenesulfonamide;2,2,2-trifluoroacetic acid
CID 87906602
tert-butyl N-[[3-[6-(trifluoromethyl)-1H-benzimidazol-2-yl]phenyl]methyl]carbamate
CID 59487175

Frequently Asked Questions

What is the IUPAC name of 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?
The IUPAC name of 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) is 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.
What is the SMILES notation for 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?
The canonical SMILES for 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 is CCOC(=O)CN(c1ccc(C[C@H](NS(=O)(=O)c2ccc(-c3ccccc3)cc2)c2nc3ccc(C(F)(F)F)cc3[nH]2)cc1Cl)S(=O)(=O)NC(=O)OC(C)(C)C.
What is the InChIKey of 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?
The InChIKey is DFDBEOUAXUPGDY-HKBQPEDESA-N. The full InChI is InChI=1S/C37H37ClF3N5O8S2/c1-5-53-33(47)22-46(56(51,52)45-35(48)54-36(2,3)4)32-18-11-23(19-28(32)38)20-31(34-42-29-17-14-26(37(39,40)41)21-30(29)43-34)44-55(49,50)27-15-12-25(13-16-27)24-9-7-6-8-10-24/h6-19,21,31,44H,5,20,22H2,1-4H3,(H,42,43)(H,45,48)/t31-/m0/s1.
What are the key properties of 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?
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 has a molecular weight of 836.31 g/mol, XLogP of 7.30, 13 rotatable bonds, 3 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 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 is sourced from PubChem (CID 58746887), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).