4-[4-(2-aminoethyl)imidazol-1-yl]-N-(3-methyl-5,6-dihydro-1-benzothiophen-2-yl)-N-[[4-(trifluoromethoxy)phenyl]methyl]benzenesulfonamide

C28H27F3N4O3S2 — CID 143748319

IUPAC4-[4-(2-aminoethyl)imidazol-1-yl]-N-(3-methyl-5,6-dihydro-1-benzothiophen-2-yl)-N-[[4-(trifluoromethoxy)phenyl]methyl]benzenesulfonamide
SMILESCc1c(N(Cc2ccc(OC(F)(F)F)cc2)S(=O)(=O)c2ccc(-n3cnc(CCN)c3)cc2)sc2c1=CCCC=2
InChIInChI=1S/C28H27F3N4O3S2/c1-19-25-4-2-3-5-26(25)39-27(19)35(16-20-6-10-23(11-7-20)38-28(29,30)31)40(36,37)24-12-8-22(9-13-24)34-17-21(14-15-32)33-18-34/h4-13,17-18H,2-3,14-16,32H2,1H3
InChIKeyKYKOPMWDJCZSFN-UHFFFAOYSA-N
MW588.68 g/mol
LogP4.39
Rot. Bonds9

About 4-[4-(2-aminoethyl)imidazol-1-yl]-N-(3-methyl-5,6-dihydro-1-benzothiophen-2-yl)-N-[[4-(trifluoromethoxy)phenyl]methyl]benzenesulfonamide

4-[4-(2-aminoethyl)imidazol-1-yl]-N-(3-methyl-5,6-dihydro-1-benzothiophen-2-yl)-N-[[4-(trifluoromethoxy)phenyl]methyl]benzenesulfonamide (PubChem CID 143748319) has the molecular formula C28H27F3N4O3S2 and a molecular weight of 588.68 g/mol. Its IUPAC name is 4-[4-(2-aminoethyl)imidazol-1-yl]-N-(3-methyl-5,6-dihydro-1-benzothiophen-2-yl)-N-[[4-(trifluoromethoxy)phenyl]methyl]benzenesulfonamide.

Molecular Properties

Compound Name4-[4-(2-aminoethyl)imidazol-1-yl]-N-(3-methyl-5,6-dihydro-1-benzothiophen-2-yl)-N-[[4-(trifluoromethoxy)phenyl]methyl]benzenesulfonamide
PubChem CID143748319
Molecular FormulaC28H27F3N4O3S2
Molecular Weight588.68 g/mol
Exact Mass588.15
IUPAC Name4-[4-(2-aminoethyl)imidazol-1-yl]-N-(3-methyl-5,6-dihydro-1-benzothiophen-2-yl)-N-[[4-(trifluoromethoxy)phenyl]methyl]benzenesulfonamide
SMILESCc1c(N(Cc2ccc(OC(F)(F)F)cc2)S(=O)(=O)c2ccc(-n3cnc(CCN)c3)cc2)sc2c1=CCCC=2
InChIInChI=1S/C28H27F3N4O3S2/c1-19-25-4-2-3-5-26(25)39-27(19)35(16-20-6-10-23(11-7-20)38-28(29,30)31)40(36,37)24-12-8-22(9-13-24)34-17-21(14-15-32)33-18-34/h4-13,17-18H,2-3,14-16,32H2,1H3
InChIKeyKYKOPMWDJCZSFN-UHFFFAOYSA-N
XLogP4.39
TPSA90.45 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds9
Heavy Atoms40
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500588.68
LogP ≤ 54.39
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Analyze 4-[4-(2-aminoethyl)imidazol-1-yl]-N-(3-methyl-5,6-dihydro-1-benzothiophen-2-yl)-N-[[4-(trifluoromethoxy)phenyl]methyl]benzenesulfonamide with MolForge

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Related Compounds

1h-Imidazole,2-(3-fluoro-4-methoxyphenyl)-1-[4-(methylsulfonyl)phenyl]-4-(trifluoromethyl)-
CID 10136509
4-[2-(3-Fluoro-4-methoxy-phenyl)-4-trifluoromethyl-imidazol-1-yl]-benzenesulfonamide
CID 10476930
1-(4-Methanesulfonyl-phenyl)-2-(4-methoxy-3,5-dimethyl-phenyl)-4-trifluoromethyl-1H-imidazole
CID 10598409
4-[2-(3-Bromo-4-methoxy-phenyl)-4-trifluoromethyl-imidazol-1-yl]-benzenesulfonamide
CID 10600662
1-(4-Methanesulfonyl-phenyl)-2-(4-methoxy-phenyl)-4-trifluoromethyl-1H-imidazole
CID 10739510
4-[2-(3-Fluoro-5-methoxy-phenyl)-4-trifluoromethyl-imidazol-1-yl]-benzenesulfonamide
CID 10740567
2-(3,5-Difluoro-4-methoxy-phenyl)-1-(4-methanesulfonyl-phenyl)-4-trifluoromethyl-1H-imidazole
CID 10741367
2-(3-Fluoro-5-methoxy-phenyl)-1-(4-methanesulfonyl-phenyl)-4-trifluoromethyl-1H-imidazole
CID 10787918
1-(4-Methanesulfonyl-phenyl)-2-(3-methoxy-phenyl)-4-trifluoromethyl-1H-imidazole
CID 10810738
4-[2-(3,5-Difluoro-4-methoxy-phenyl)-4-trifluoromethyl-imidazol-1-yl]-benzenesulfonamide
CID 10836527
1-(4-Methanesulfonyl-phenyl)-2-(2-methoxy-phenyl)-4-trifluoromethyl-1H-imidazole
CID 10596883
4-methyl-N-[4-[[3-[4-(trifluoromethoxy)phenyl]imidazo[1,2-a]pyrazin-8-yl]amino]phenyl]benzenesulfonamide
CID 155568966

Frequently Asked Questions

What is the IUPAC name of 4-[4-(2-aminoethyl)imidazol-1-yl]-N-(3-methyl-5,6-dihydro-1-benzothiophen-2-yl)-N-[[4-(trifluoromethoxy)phenyl]methyl]benzenesulfonamide?
The IUPAC name of 4-[4-(2-aminoethyl)imidazol-1-yl]-N-(3-methyl-5,6-dihydro-1-benzothiophen-2-yl)-N-[[4-(trifluoromethoxy)phenyl]methyl]benzenesulfonamide (CID 143748319) is 4-[4-(2-aminoethyl)imidazol-1-yl]-N-(3-methyl-5,6-dihydro-1-benzothiophen-2-yl)-N-[[4-(trifluoromethoxy)phenyl]methyl]benzenesulfonamide.
What is the SMILES notation for 4-[4-(2-aminoethyl)imidazol-1-yl]-N-(3-methyl-5,6-dihydro-1-benzothiophen-2-yl)-N-[[4-(trifluoromethoxy)phenyl]methyl]benzenesulfonamide?
The canonical SMILES for 4-[4-(2-aminoethyl)imidazol-1-yl]-N-(3-methyl-5,6-dihydro-1-benzothiophen-2-yl)-N-[[4-(trifluoromethoxy)phenyl]methyl]benzenesulfonamide is Cc1c(N(Cc2ccc(OC(F)(F)F)cc2)S(=O)(=O)c2ccc(-n3cnc(CCN)c3)cc2)sc2c1=CCCC=2.
What is the InChIKey of 4-[4-(2-aminoethyl)imidazol-1-yl]-N-(3-methyl-5,6-dihydro-1-benzothiophen-2-yl)-N-[[4-(trifluoromethoxy)phenyl]methyl]benzenesulfonamide?
The InChIKey is KYKOPMWDJCZSFN-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H27F3N4O3S2/c1-19-25-4-2-3-5-26(25)39-27(19)35(16-20-6-10-23(11-7-20)38-28(29,30)31)40(36,37)24-12-8-22(9-13-24)34-17-21(14-15-32)33-18-34/h4-13,17-18H,2-3,14-16,32H2,1H3.
What are the key properties of 4-[4-(2-aminoethyl)imidazol-1-yl]-N-(3-methyl-5,6-dihydro-1-benzothiophen-2-yl)-N-[[4-(trifluoromethoxy)phenyl]methyl]benzenesulfonamide?
4-[4-(2-aminoethyl)imidazol-1-yl]-N-(3-methyl-5,6-dihydro-1-benzothiophen-2-yl)-N-[[4-(trifluoromethoxy)phenyl]methyl]benzenesulfonamide has a molecular weight of 588.68 g/mol, XLogP of 4.39, 9 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[4-(2-aminoethyl)imidazol-1-yl]-N-(3-methyl-5,6-dihydro-1-benzothiophen-2-yl)-N-[[4-(trifluoromethoxy)phenyl]methyl]benzenesulfonamide is sourced from PubChem (CID 143748319), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).