N-[3-chloro-5-[2-[3-propan-2-yloxy-5-(trifluoromethoxy)phenyl]propan-2-yl]phenyl]-5-(ethylsulfonylamino)-6-fluoro-N-methyl-1-benzothiophene-2-carboxamide

C31H31ClF4N2O5S2 — CID 121283586

IUPACN-[3-chloro-5-[2-[3-propan-2-yloxy-5-(trifluoromethoxy)phenyl]propan-2-yl]phenyl]-5-(ethylsulfonylamino)-6-fluoro-N-methyl-1-benzothiophene-2-carboxamide
SMILESCCS(=O)(=O)Nc1cc2cc(C(=O)N(C)c3cc(Cl)cc(C(C)(C)c4cc(OC(C)C)cc(OC(F)(F)F)c4)c3)sc2cc1F
InChIInChI=1S/C31H31ClF4N2O5S2/c1-7-45(40,41)37-26-8-18-9-28(44-27(18)16-25(26)33)29(39)38(6)22-11-19(10-21(32)14-22)30(4,5)20-12-23(42-17(2)3)15-24(13-20)43-31(34,35)36/h8-17,37H,7H2,1-6H3
InChIKeyHHYDQZXDFHLFKW-UHFFFAOYSA-N
MW687.18 g/mol
LogP8.74
Rot. Bonds10

About N-[3-chloro-5-[2-[3-propan-2-yloxy-5-(trifluoromethoxy)phenyl]propan-2-yl]phenyl]-5-(ethylsulfonylamino)-6-fluoro-N-methyl-1-benzothiophene-2-carboxamide

N-[3-chloro-5-[2-[3-propan-2-yloxy-5-(trifluoromethoxy)phenyl]propan-2-yl]phenyl]-5-(ethylsulfonylamino)-6-fluoro-N-methyl-1-benzothiophene-2-carboxamide (PubChem CID 121283586) has the molecular formula C31H31ClF4N2O5S2 and a molecular weight of 687.18 g/mol. Its IUPAC name is N-[3-chloro-5-[2-[3-propan-2-yloxy-5-(trifluoromethoxy)phenyl]propan-2-yl]phenyl]-5-(ethylsulfonylamino)-6-fluoro-N-methyl-1-benzothiophene-2-carboxamide.

Molecular Properties

Compound NameN-[3-chloro-5-[2-[3-propan-2-yloxy-5-(trifluoromethoxy)phenyl]propan-2-yl]phenyl]-5-(ethylsulfonylamino)-6-fluoro-N-methyl-1-benzothiophene-2-carboxamide
PubChem CID121283586
Molecular FormulaC31H31ClF4N2O5S2
Molecular Weight687.18 g/mol
Exact Mass686.13
IUPAC NameN-[3-chloro-5-[2-[3-propan-2-yloxy-5-(trifluoromethoxy)phenyl]propan-2-yl]phenyl]-5-(ethylsulfonylamino)-6-fluoro-N-methyl-1-benzothiophene-2-carboxamide
SMILESCCS(=O)(=O)Nc1cc2cc(C(=O)N(C)c3cc(Cl)cc(C(C)(C)c4cc(OC(C)C)cc(OC(F)(F)F)c4)c3)sc2cc1F
InChIInChI=1S/C31H31ClF4N2O5S2/c1-7-45(40,41)37-26-8-18-9-28(44-27(18)16-25(26)33)29(39)38(6)22-11-19(10-21(32)14-22)30(4,5)20-12-23(42-17(2)3)15-24(13-20)43-31(34,35)36/h8-17,37H,7H2,1-6H3
InChIKeyHHYDQZXDFHLFKW-UHFFFAOYSA-N
XLogP8.74
TPSA84.94 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds10
Heavy Atoms45
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500687.18
LogP ≤ 58.74
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Analyze N-[3-chloro-5-[2-[3-propan-2-yloxy-5-(trifluoromethoxy)phenyl]propan-2-yl]phenyl]-5-(ethylsulfonylamino)-6-fluoro-N-methyl-1-benzothiophene-2-carboxamide 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

N-[3-chloro-5-[2-[3-propan-2-yloxy-5-(trifluoromethoxy)phenyl]propan-2-yl]phenyl]-5-(methylsulfonylmethyl)-1-benzothiophene-2-carboxamide
CID 131983860
N-[3-chloro-5-[2-[3-(1-methylpyrazol-4-yl)-5-propan-2-yloxyphenyl]propan-2-yl]phenyl]-5-(methanesulfonamido)-1-benzothiophene-2-carboxamide
CID 86763113
N-[3-chloro-5-[3-methoxy-5-(trifluoromethoxy)phenyl]phenyl]-5-(methanesulfonamido)-1-benzothiophene-2-carboxamide
CID 121267171
methyl 5,6-difluoro-1-benzothiophene-2-carboxylate
CID 165347141
[(2R)-1-(4-chloro-2-fluoroanilino)-1-oxopropan-2-yl] 1-benzothiophene-2-carboxylate
CID 8960047
N-[3-chloro-5-[2-(4-methoxyphenyl)propan-2-yl]phenyl]-5-(2-methylsulfonylpropan-2-yl)-1-benzothiophene-2-carboxamide
CID 131983735
N-[2-fluoro-5-(trifluoromethyl)phenyl]ethanesulfonamide
CID 22773510
N-[3-chloro-5-[2-(4-chlorophenyl)propan-2-yl]phenyl]-5-[(methylsulfonimidoyl)methyl]-1-benzothiophene-2-carboxamide
CID 131983707
N-[2-bromo-4-(trifluoromethoxy)phenyl]ethanesulfonamide
CID 171393233
N-[3-chloro-5-(trifluoromethyl)phenyl]ethanesulfonamide
CID 116700910
5-[ethylsulfonyl(methyl)amino]-N-propan-2-yl-1-benzothiophene-2-carboxamide
CID 50810353
methyl 4-chloro-2-(ethylsulfonylamino)benzoate
CID 18350465

Frequently Asked Questions

What is the IUPAC name of N-[3-chloro-5-[2-[3-propan-2-yloxy-5-(trifluoromethoxy)phenyl]propan-2-yl]phenyl]-5-(ethylsulfonylamino)-6-fluoro-N-methyl-1-benzothiophene-2-carboxamide?
The IUPAC name of N-[3-chloro-5-[2-[3-propan-2-yloxy-5-(trifluoromethoxy)phenyl]propan-2-yl]phenyl]-5-(ethylsulfonylamino)-6-fluoro-N-methyl-1-benzothiophene-2-carboxamide (CID 121283586) is N-[3-chloro-5-[2-[3-propan-2-yloxy-5-(trifluoromethoxy)phenyl]propan-2-yl]phenyl]-5-(ethylsulfonylamino)-6-fluoro-N-methyl-1-benzothiophene-2-carboxamide.
What is the SMILES notation for N-[3-chloro-5-[2-[3-propan-2-yloxy-5-(trifluoromethoxy)phenyl]propan-2-yl]phenyl]-5-(ethylsulfonylamino)-6-fluoro-N-methyl-1-benzothiophene-2-carboxamide?
The canonical SMILES for N-[3-chloro-5-[2-[3-propan-2-yloxy-5-(trifluoromethoxy)phenyl]propan-2-yl]phenyl]-5-(ethylsulfonylamino)-6-fluoro-N-methyl-1-benzothiophene-2-carboxamide is CCS(=O)(=O)Nc1cc2cc(C(=O)N(C)c3cc(Cl)cc(C(C)(C)c4cc(OC(C)C)cc(OC(F)(F)F)c4)c3)sc2cc1F.
What is the InChIKey of N-[3-chloro-5-[2-[3-propan-2-yloxy-5-(trifluoromethoxy)phenyl]propan-2-yl]phenyl]-5-(ethylsulfonylamino)-6-fluoro-N-methyl-1-benzothiophene-2-carboxamide?
The InChIKey is HHYDQZXDFHLFKW-UHFFFAOYSA-N. The full InChI is InChI=1S/C31H31ClF4N2O5S2/c1-7-45(40,41)37-26-8-18-9-28(44-27(18)16-25(26)33)29(39)38(6)22-11-19(10-21(32)14-22)30(4,5)20-12-23(42-17(2)3)15-24(13-20)43-31(34,35)36/h8-17,37H,7H2,1-6H3.
What are the key properties of N-[3-chloro-5-[2-[3-propan-2-yloxy-5-(trifluoromethoxy)phenyl]propan-2-yl]phenyl]-5-(ethylsulfonylamino)-6-fluoro-N-methyl-1-benzothiophene-2-carboxamide?
N-[3-chloro-5-[2-[3-propan-2-yloxy-5-(trifluoromethoxy)phenyl]propan-2-yl]phenyl]-5-(ethylsulfonylamino)-6-fluoro-N-methyl-1-benzothiophene-2-carboxamide has a molecular weight of 687.18 g/mol, XLogP of 8.74, 10 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-[3-chloro-5-[2-[3-propan-2-yloxy-5-(trifluoromethoxy)phenyl]propan-2-yl]phenyl]-5-(ethylsulfonylamino)-6-fluoro-N-methyl-1-benzothiophene-2-carboxamide is sourced from PubChem (CID 121283586), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).