2-[[4-[carbamimidoyl(chloro)amino]isoquinolin-7-yl]sulfonyl-[(2-methylphenyl)methyl]amino]acetic acid;2,2,2-trifluoroacetic acid

C22H21ClF3N5O6S — CID 18698431

IUPAC2-[[4-[carbamimidoyl(chloro)amino]isoquinolin-7-yl]sulfonyl-[(2-methylphenyl)methyl]amino]acetic acid;2,2,2-trifluoroacetic acid
SMILESO=C(O)C(F)(F)F.[H]/N=C(\N)N(Cl)c1cncc2cc(S(=O)(=O)N(CC(=O)O)Cc3ccccc3C)ccc12
InChIInChI=1S/C20H20ClN5O4S.C2HF3O2/c1-13-4-2-3-5-14(13)11-25(12-19(27)28)31(29,30)16-6-7-17-15(8-16)9-24-10-18(17)26(21)20(22)23;3-2(4,5)1(6)7/h2-10H,11-12H2,1H3,(H3,22,23)(H,27,28);(H,6,7)
InChIKeyQHDXWGPIEOJPLP-UHFFFAOYSA-N
MW575.95 g/mol
LogP3.31
Rot. Bonds7

About 2-[[4-[carbamimidoyl(chloro)amino]isoquinolin-7-yl]sulfonyl-[(2-methylphenyl)methyl]amino]acetic acid;2,2,2-trifluoroacetic acid

2-[[4-[carbamimidoyl(chloro)amino]isoquinolin-7-yl]sulfonyl-[(2-methylphenyl)methyl]amino]acetic acid;2,2,2-trifluoroacetic acid (PubChem CID 18698431) has the molecular formula C22H21ClF3N5O6S and a molecular weight of 575.95 g/mol. Its IUPAC name is 2-[[4-[carbamimidoyl(chloro)amino]isoquinolin-7-yl]sulfonyl-[(2-methylphenyl)methyl]amino]acetic acid;2,2,2-trifluoroacetic acid.

Molecular Properties

Compound Name2-[[4-[carbamimidoyl(chloro)amino]isoquinolin-7-yl]sulfonyl-[(2-methylphenyl)methyl]amino]acetic acid;2,2,2-trifluoroacetic acid
PubChem CID18698431
Molecular FormulaC22H21ClF3N5O6S
Molecular Weight575.95 g/mol
Exact Mass575.09
IUPAC Name2-[[4-[carbamimidoyl(chloro)amino]isoquinolin-7-yl]sulfonyl-[(2-methylphenyl)methyl]amino]acetic acid;2,2,2-trifluoroacetic acid
SMILESO=C(O)C(F)(F)F.[H]/N=C(\N)N(Cl)c1cncc2cc(S(=O)(=O)N(CC(=O)O)Cc3ccccc3C)ccc12
InChIInChI=1S/C20H20ClN5O4S.C2HF3O2/c1-13-4-2-3-5-14(13)11-25(12-19(27)28)31(29,30)16-6-7-17-15(8-16)9-24-10-18(17)26(21)20(22)23;3-2(4,5)1(6)7/h2-10H,11-12H2,1H3,(H3,22,23)(H,27,28);(H,6,7)
InChIKeyQHDXWGPIEOJPLP-UHFFFAOYSA-N
XLogP3.31
TPSA177.98 Ų
H-Bond Donors4
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms38
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500575.95
LogP ≤ 53.31
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 2-[[4-[carbamimidoyl(chloro)amino]isoquinolin-7-yl]sulfonyl-[(2-methylphenyl)methyl]amino]acetic acid;2,2,2-trifluoroacetic acid?
The IUPAC name of 2-[[4-[carbamimidoyl(chloro)amino]isoquinolin-7-yl]sulfonyl-[(2-methylphenyl)methyl]amino]acetic acid;2,2,2-trifluoroacetic acid (CID 18698431) is 2-[[4-[carbamimidoyl(chloro)amino]isoquinolin-7-yl]sulfonyl-[(2-methylphenyl)methyl]amino]acetic acid;2,2,2-trifluoroacetic acid.
What is the SMILES notation for 2-[[4-[carbamimidoyl(chloro)amino]isoquinolin-7-yl]sulfonyl-[(2-methylphenyl)methyl]amino]acetic acid;2,2,2-trifluoroacetic acid?
The canonical SMILES for 2-[[4-[carbamimidoyl(chloro)amino]isoquinolin-7-yl]sulfonyl-[(2-methylphenyl)methyl]amino]acetic acid;2,2,2-trifluoroacetic acid is O=C(O)C(F)(F)F.[H]/N=C(\N)N(Cl)c1cncc2cc(S(=O)(=O)N(CC(=O)O)Cc3ccccc3C)ccc12.
What is the InChIKey of 2-[[4-[carbamimidoyl(chloro)amino]isoquinolin-7-yl]sulfonyl-[(2-methylphenyl)methyl]amino]acetic acid;2,2,2-trifluoroacetic acid?
The InChIKey is QHDXWGPIEOJPLP-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H20ClN5O4S.C2HF3O2/c1-13-4-2-3-5-14(13)11-25(12-19(27)28)31(29,30)16-6-7-17-15(8-16)9-24-10-18(17)26(21)20(22)23;3-2(4,5)1(6)7/h2-10H,11-12H2,1H3,(H3,22,23)(H,27,28);(H,6,7).
What are the key properties of 2-[[4-[carbamimidoyl(chloro)amino]isoquinolin-7-yl]sulfonyl-[(2-methylphenyl)methyl]amino]acetic acid;2,2,2-trifluoroacetic acid?
2-[[4-[carbamimidoyl(chloro)amino]isoquinolin-7-yl]sulfonyl-[(2-methylphenyl)methyl]amino]acetic acid;2,2,2-trifluoroacetic acid has a molecular weight of 575.95 g/mol, XLogP of 3.31, 7 rotatable bonds, 4 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[4-[carbamimidoyl(chloro)amino]isoquinolin-7-yl]sulfonyl-[(2-methylphenyl)methyl]amino]acetic acid;2,2,2-trifluoroacetic acid is sourced from PubChem (CID 18698431), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).