4-[3-[2-methyl-4-[[N'-(4-methylsulfonylbutyl)carbamimidoyl]amino]phenyl]phenyl]sulfonyl-5-methylsulfanylthiophene-2-carboximidamide;2,2,2-trifluoroacetic acid

C27H32F3N5O6S4 — CID 10259222

IUPAC4-[3-[2-methyl-4-[[N'-(4-methylsulfonylbutyl)carbamimidoyl]amino]phenyl]phenyl]sulfonyl-5-methylsulfanylthiophene-2-carboximidamide;2,2,2-trifluoroacetic acid
SMILESO=C(O)C(F)(F)F.[H]/N=C(\N)c1cc(S(=O)(=O)c2cccc(-c3ccc(N/C(N)=N/CCCCS(C)(=O)=O)cc3C)c2)c(SC)s1
InChIInChI=1S/C25H31N5O4S4.C2HF3O2/c1-16-13-18(30-25(28)29-11-4-5-12-37(3,31)32)9-10-20(16)17-7-6-8-19(14-17)38(33,34)22-15-21(23(26)27)36-24(22)35-2;3-2(4,5)1(6)7/h6-10,13-15H,4-5,11-12H2,1-3H3,(H3,26,27)(H3,28,29,30);(H,6,7)
InChIKeyAWHRWYRCIPVDOL-UHFFFAOYSA-N
MW707.84 g/mol
LogP4.75
Rot. Bonds11

About 4-[3-[2-methyl-4-[[N'-(4-methylsulfonylbutyl)carbamimidoyl]amino]phenyl]phenyl]sulfonyl-5-methylsulfanylthiophene-2-carboximidamide;2,2,2-trifluoroacetic acid

4-[3-[2-methyl-4-[[N'-(4-methylsulfonylbutyl)carbamimidoyl]amino]phenyl]phenyl]sulfonyl-5-methylsulfanylthiophene-2-carboximidamide;2,2,2-trifluoroacetic acid (PubChem CID 10259222) has the molecular formula C27H32F3N5O6S4 and a molecular weight of 707.84 g/mol. Its IUPAC name is 4-[3-[2-methyl-4-[[N'-(4-methylsulfonylbutyl)carbamimidoyl]amino]phenyl]phenyl]sulfonyl-5-methylsulfanylthiophene-2-carboximidamide;2,2,2-trifluoroacetic acid.

Molecular Properties

Compound Name4-[3-[2-methyl-4-[[N'-(4-methylsulfonylbutyl)carbamimidoyl]amino]phenyl]phenyl]sulfonyl-5-methylsulfanylthiophene-2-carboximidamide;2,2,2-trifluoroacetic acid
PubChem CID10259222
Molecular FormulaC27H32F3N5O6S4
Molecular Weight707.84 g/mol
Exact Mass707.12
IUPAC Name4-[3-[2-methyl-4-[[N'-(4-methylsulfonylbutyl)carbamimidoyl]amino]phenyl]phenyl]sulfonyl-5-methylsulfanylthiophene-2-carboximidamide;2,2,2-trifluoroacetic acid
SMILESO=C(O)C(F)(F)F.[H]/N=C(\N)c1cc(S(=O)(=O)c2cccc(-c3ccc(N/C(N)=N/CCCCS(C)(=O)=O)cc3C)c2)c(SC)s1
InChIInChI=1S/C25H31N5O4S4.C2HF3O2/c1-16-13-18(30-25(28)29-11-4-5-12-37(3,31)32)9-10-20(16)17-7-6-8-19(14-17)38(33,34)22-15-21(23(26)27)36-24(22)35-2;3-2(4,5)1(6)7/h6-10,13-15H,4-5,11-12H2,1-3H3,(H3,26,27)(H3,28,29,30);(H,6,7)
InChIKeyAWHRWYRCIPVDOL-UHFFFAOYSA-N
XLogP4.75
TPSA205.86 Ų
H-Bond Donors5
H-Bond Acceptors9
Rotatable Bonds11
Heavy Atoms45
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500707.84
LogP ≤ 54.75
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'imine_2', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 4-[3-[2-methyl-4-[[N'-(4-methylsulfonylbutyl)carbamimidoyl]amino]phenyl]phenyl]sulfonyl-5-methylsulfanylthiophene-2-carboximidamide;2,2,2-trifluoroacetic acid?
The IUPAC name of 4-[3-[2-methyl-4-[[N'-(4-methylsulfonylbutyl)carbamimidoyl]amino]phenyl]phenyl]sulfonyl-5-methylsulfanylthiophene-2-carboximidamide;2,2,2-trifluoroacetic acid (CID 10259222) is 4-[3-[2-methyl-4-[[N'-(4-methylsulfonylbutyl)carbamimidoyl]amino]phenyl]phenyl]sulfonyl-5-methylsulfanylthiophene-2-carboximidamide;2,2,2-trifluoroacetic acid.
What is the SMILES notation for 4-[3-[2-methyl-4-[[N'-(4-methylsulfonylbutyl)carbamimidoyl]amino]phenyl]phenyl]sulfonyl-5-methylsulfanylthiophene-2-carboximidamide;2,2,2-trifluoroacetic acid?
The canonical SMILES for 4-[3-[2-methyl-4-[[N'-(4-methylsulfonylbutyl)carbamimidoyl]amino]phenyl]phenyl]sulfonyl-5-methylsulfanylthiophene-2-carboximidamide;2,2,2-trifluoroacetic acid is O=C(O)C(F)(F)F.[H]/N=C(\N)c1cc(S(=O)(=O)c2cccc(-c3ccc(N/C(N)=N/CCCCS(C)(=O)=O)cc3C)c2)c(SC)s1.
What is the InChIKey of 4-[3-[2-methyl-4-[[N'-(4-methylsulfonylbutyl)carbamimidoyl]amino]phenyl]phenyl]sulfonyl-5-methylsulfanylthiophene-2-carboximidamide;2,2,2-trifluoroacetic acid?
The InChIKey is AWHRWYRCIPVDOL-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H31N5O4S4.C2HF3O2/c1-16-13-18(30-25(28)29-11-4-5-12-37(3,31)32)9-10-20(16)17-7-6-8-19(14-17)38(33,34)22-15-21(23(26)27)36-24(22)35-2;3-2(4,5)1(6)7/h6-10,13-15H,4-5,11-12H2,1-3H3,(H3,26,27)(H3,28,29,30);(H,6,7).
What are the key properties of 4-[3-[2-methyl-4-[[N'-(4-methylsulfonylbutyl)carbamimidoyl]amino]phenyl]phenyl]sulfonyl-5-methylsulfanylthiophene-2-carboximidamide;2,2,2-trifluoroacetic acid?
4-[3-[2-methyl-4-[[N'-(4-methylsulfonylbutyl)carbamimidoyl]amino]phenyl]phenyl]sulfonyl-5-methylsulfanylthiophene-2-carboximidamide;2,2,2-trifluoroacetic acid has a molecular weight of 707.84 g/mol, XLogP of 4.75, 11 rotatable bonds, 5 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[3-[2-methyl-4-[[N'-(4-methylsulfonylbutyl)carbamimidoyl]amino]phenyl]phenyl]sulfonyl-5-methylsulfanylthiophene-2-carboximidamide;2,2,2-trifluoroacetic acid is sourced from PubChem (CID 10259222), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).