4-[3-[2-methyl-4-[[N'-(6-methylsulfonylhexyl)carbamimidoyl]amino]phenyl]phenyl]sulfonyl-5-methylsulfanylthiophene-2-carboximidamide;2,2,2-trifluoroacetic acid

C29H36F3N5O6S4 — CID 10259412

IUPAC4-[3-[2-methyl-4-[[N'-(6-methylsulfonylhexyl)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/CCCCCCS(C)(=O)=O)cc3C)c2)c(SC)s1
InChIInChI=1S/C27H35N5O4S4.C2HF3O2/c1-18-15-20(32-27(30)31-13-6-4-5-7-14-39(3,33)34)11-12-22(18)19-9-8-10-21(16-19)40(35,36)24-17-23(25(28)29)38-26(24)37-2;3-2(4,5)1(6)7/h8-12,15-17H,4-7,13-14H2,1-3H3,(H3,28,29)(H3,30,31,32);(H,6,7)
InChIKeyRHCQKAINXNIPEA-UHFFFAOYSA-N
MW735.90 g/mol
LogP5.53
Rot. Bonds13

About 4-[3-[2-methyl-4-[[N'-(6-methylsulfonylhexyl)carbamimidoyl]amino]phenyl]phenyl]sulfonyl-5-methylsulfanylthiophene-2-carboximidamide;2,2,2-trifluoroacetic acid

4-[3-[2-methyl-4-[[N'-(6-methylsulfonylhexyl)carbamimidoyl]amino]phenyl]phenyl]sulfonyl-5-methylsulfanylthiophene-2-carboximidamide;2,2,2-trifluoroacetic acid (PubChem CID 10259412) has the molecular formula C29H36F3N5O6S4 and a molecular weight of 735.90 g/mol. Its IUPAC name is 4-[3-[2-methyl-4-[[N'-(6-methylsulfonylhexyl)carbamimidoyl]amino]phenyl]phenyl]sulfonyl-5-methylsulfanylthiophene-2-carboximidamide;2,2,2-trifluoroacetic acid.

Molecular Properties

Compound Name4-[3-[2-methyl-4-[[N'-(6-methylsulfonylhexyl)carbamimidoyl]amino]phenyl]phenyl]sulfonyl-5-methylsulfanylthiophene-2-carboximidamide;2,2,2-trifluoroacetic acid
PubChem CID10259412
Molecular FormulaC29H36F3N5O6S4
Molecular Weight735.90 g/mol
Exact Mass735.15
IUPAC Name4-[3-[2-methyl-4-[[N'-(6-methylsulfonylhexyl)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/CCCCCCS(C)(=O)=O)cc3C)c2)c(SC)s1
InChIInChI=1S/C27H35N5O4S4.C2HF3O2/c1-18-15-20(32-27(30)31-13-6-4-5-7-14-39(3,33)34)11-12-22(18)19-9-8-10-21(16-19)40(35,36)24-17-23(25(28)29)38-26(24)37-2;3-2(4,5)1(6)7/h8-12,15-17H,4-7,13-14H2,1-3H3,(H3,28,29)(H3,30,31,32);(H,6,7)
InChIKeyRHCQKAINXNIPEA-UHFFFAOYSA-N
XLogP5.53
TPSA205.86 Ų
H-Bond Donors5
H-Bond Acceptors9
Rotatable Bonds13
Heavy Atoms47
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500735.90
LogP ≤ 55.53
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'-(6-methylsulfonylhexyl)carbamimidoyl]amino]phenyl]phenyl]sulfonyl-5-methylsulfanylthiophene-2-carboximidamide;2,2,2-trifluoroacetic acid?
The IUPAC name of 4-[3-[2-methyl-4-[[N'-(6-methylsulfonylhexyl)carbamimidoyl]amino]phenyl]phenyl]sulfonyl-5-methylsulfanylthiophene-2-carboximidamide;2,2,2-trifluoroacetic acid (CID 10259412) is 4-[3-[2-methyl-4-[[N'-(6-methylsulfonylhexyl)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'-(6-methylsulfonylhexyl)carbamimidoyl]amino]phenyl]phenyl]sulfonyl-5-methylsulfanylthiophene-2-carboximidamide;2,2,2-trifluoroacetic acid?
The canonical SMILES for 4-[3-[2-methyl-4-[[N'-(6-methylsulfonylhexyl)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/CCCCCCS(C)(=O)=O)cc3C)c2)c(SC)s1.
What is the InChIKey of 4-[3-[2-methyl-4-[[N'-(6-methylsulfonylhexyl)carbamimidoyl]amino]phenyl]phenyl]sulfonyl-5-methylsulfanylthiophene-2-carboximidamide;2,2,2-trifluoroacetic acid?
The InChIKey is RHCQKAINXNIPEA-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H35N5O4S4.C2HF3O2/c1-18-15-20(32-27(30)31-13-6-4-5-7-14-39(3,33)34)11-12-22(18)19-9-8-10-21(16-19)40(35,36)24-17-23(25(28)29)38-26(24)37-2;3-2(4,5)1(6)7/h8-12,15-17H,4-7,13-14H2,1-3H3,(H3,28,29)(H3,30,31,32);(H,6,7).
What are the key properties of 4-[3-[2-methyl-4-[[N'-(6-methylsulfonylhexyl)carbamimidoyl]amino]phenyl]phenyl]sulfonyl-5-methylsulfanylthiophene-2-carboximidamide;2,2,2-trifluoroacetic acid?
4-[3-[2-methyl-4-[[N'-(6-methylsulfonylhexyl)carbamimidoyl]amino]phenyl]phenyl]sulfonyl-5-methylsulfanylthiophene-2-carboximidamide;2,2,2-trifluoroacetic acid has a molecular weight of 735.90 g/mol, XLogP of 5.53, 13 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'-(6-methylsulfonylhexyl)carbamimidoyl]amino]phenyl]phenyl]sulfonyl-5-methylsulfanylthiophene-2-carboximidamide;2,2,2-trifluoroacetic acid is sourced from PubChem (CID 10259412), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).