4-[3-[4-[[amino-(methoxyamino)methylidene]amino]-2-methylphenyl]phenyl]sulfonyl-5-methylsulfanylthiophene-2-carboximidamide;bis(2,2,2-trifluoroacetic acid)

C25H25F6N5O7S3 — CID 10439835

IUPAC4-[3-[4-[[amino-(methoxyamino)methylidene]amino]-2-methylphenyl]phenyl]sulfonyl-5-methylsulfanylthiophene-2-carboximidamide;bis(2,2,2-trifluoroacetic acid)
SMILESO=C(O)C(F)(F)F.O=C(O)C(F)(F)F.[H]/N=C(\N)c1cc(S(=O)(=O)c2cccc(-c3ccc(/N=C(\N)NOC)cc3C)c2)c(SC)s1
InChIInChI=1S/C21H23N5O3S3.2C2HF3O2/c1-12-9-14(25-21(24)26-29-2)7-8-16(12)13-5-4-6-15(10-13)32(27,28)18-11-17(19(22)23)31-20(18)30-3;2*3-2(4,5)1(6)7/h4-11H,1-3H3,(H3,22,23)(H3,24,25,26);2*(H,6,7)
InChIKeyXAELJJWWOSVHSJ-UHFFFAOYSA-N
MW717.69 g/mol
LogP4.93
Rot. Bonds7

About 4-[3-[4-[[amino-(methoxyamino)methylidene]amino]-2-methylphenyl]phenyl]sulfonyl-5-methylsulfanylthiophene-2-carboximidamide;bis(2,2,2-trifluoroacetic acid)

4-[3-[4-[[amino-(methoxyamino)methylidene]amino]-2-methylphenyl]phenyl]sulfonyl-5-methylsulfanylthiophene-2-carboximidamide;bis(2,2,2-trifluoroacetic acid) (PubChem CID 10439835) has the molecular formula C25H25F6N5O7S3 and a molecular weight of 717.69 g/mol. Its IUPAC name is 4-[3-[4-[[amino-(methoxyamino)methylidene]amino]-2-methylphenyl]phenyl]sulfonyl-5-methylsulfanylthiophene-2-carboximidamide;bis(2,2,2-trifluoroacetic acid).

Molecular Properties

Compound Name4-[3-[4-[[amino-(methoxyamino)methylidene]amino]-2-methylphenyl]phenyl]sulfonyl-5-methylsulfanylthiophene-2-carboximidamide;bis(2,2,2-trifluoroacetic acid)
PubChem CID10439835
Molecular FormulaC25H25F6N5O7S3
Molecular Weight717.69 g/mol
Exact Mass717.08
IUPAC Name4-[3-[4-[[amino-(methoxyamino)methylidene]amino]-2-methylphenyl]phenyl]sulfonyl-5-methylsulfanylthiophene-2-carboximidamide;bis(2,2,2-trifluoroacetic acid)
SMILESO=C(O)C(F)(F)F.O=C(O)C(F)(F)F.[H]/N=C(\N)c1cc(S(=O)(=O)c2cccc(-c3ccc(/N=C(\N)NOC)cc3C)c2)c(SC)s1
InChIInChI=1S/C21H23N5O3S3.2C2HF3O2/c1-12-9-14(25-21(24)26-29-2)7-8-16(12)13-5-4-6-15(10-13)32(27,28)18-11-17(19(22)23)31-20(18)30-3;2*3-2(4,5)1(6)7/h4-11H,1-3H3,(H3,22,23)(H3,24,25,26);2*(H,6,7)
InChIKeyXAELJJWWOSVHSJ-UHFFFAOYSA-N
XLogP4.93
TPSA218.25 Ų
H-Bond Donors6
H-Bond Acceptors9
Rotatable Bonds7
Heavy Atoms46
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500717.69
LogP ≤ 54.93
H-Bond Donors ≤ 56
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'imine_2', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 4-[3-[4-[[amino-(methoxyamino)methylidene]amino]-2-methylphenyl]phenyl]sulfonyl-5-methylsulfanylthiophene-2-carboximidamide;bis(2,2,2-trifluoroacetic acid)?
The IUPAC name of 4-[3-[4-[[amino-(methoxyamino)methylidene]amino]-2-methylphenyl]phenyl]sulfonyl-5-methylsulfanylthiophene-2-carboximidamide;bis(2,2,2-trifluoroacetic acid) (CID 10439835) is 4-[3-[4-[[amino-(methoxyamino)methylidene]amino]-2-methylphenyl]phenyl]sulfonyl-5-methylsulfanylthiophene-2-carboximidamide;bis(2,2,2-trifluoroacetic acid).
What is the SMILES notation for 4-[3-[4-[[amino-(methoxyamino)methylidene]amino]-2-methylphenyl]phenyl]sulfonyl-5-methylsulfanylthiophene-2-carboximidamide;bis(2,2,2-trifluoroacetic acid)?
The canonical SMILES for 4-[3-[4-[[amino-(methoxyamino)methylidene]amino]-2-methylphenyl]phenyl]sulfonyl-5-methylsulfanylthiophene-2-carboximidamide;bis(2,2,2-trifluoroacetic acid) is O=C(O)C(F)(F)F.O=C(O)C(F)(F)F.[H]/N=C(\N)c1cc(S(=O)(=O)c2cccc(-c3ccc(/N=C(\N)NOC)cc3C)c2)c(SC)s1.
What is the InChIKey of 4-[3-[4-[[amino-(methoxyamino)methylidene]amino]-2-methylphenyl]phenyl]sulfonyl-5-methylsulfanylthiophene-2-carboximidamide;bis(2,2,2-trifluoroacetic acid)?
The InChIKey is XAELJJWWOSVHSJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H23N5O3S3.2C2HF3O2/c1-12-9-14(25-21(24)26-29-2)7-8-16(12)13-5-4-6-15(10-13)32(27,28)18-11-17(19(22)23)31-20(18)30-3;2*3-2(4,5)1(6)7/h4-11H,1-3H3,(H3,22,23)(H3,24,25,26);2*(H,6,7).
What are the key properties of 4-[3-[4-[[amino-(methoxyamino)methylidene]amino]-2-methylphenyl]phenyl]sulfonyl-5-methylsulfanylthiophene-2-carboximidamide;bis(2,2,2-trifluoroacetic acid)?
4-[3-[4-[[amino-(methoxyamino)methylidene]amino]-2-methylphenyl]phenyl]sulfonyl-5-methylsulfanylthiophene-2-carboximidamide;bis(2,2,2-trifluoroacetic acid) has a molecular weight of 717.69 g/mol, XLogP of 4.93, 7 rotatable bonds, 6 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[3-[4-[[amino-(methoxyamino)methylidene]amino]-2-methylphenyl]phenyl]sulfonyl-5-methylsulfanylthiophene-2-carboximidamide;bis(2,2,2-trifluoroacetic acid) is sourced from PubChem (CID 10439835), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).