2-tert-butylsulfinylimino-2-(4-chlorophenyl)-N-[4-[6-(1-methylpyrazol-4-yl)pyrrolo[2,1-f][1,2,4]triazin-4-yl]phenyl]acetamide;2-(4-chlorophenyl)-N-[4-[6-(1-methylpyrazol-4-yl)pyrrolo[2,1-f][1,2,4]triazin-4-yl]phenyl]-2-oxoacetamide;2-methylpropane-2-sulfinamide

C56H54Cl2N14O5S2 — CID 159315084

IUPAC2-tert-butylsulfinylimino-2-(4-chlorophenyl)-N-[4-[6-(1-methylpyrazol-4-yl)pyrrolo[2,1-f][1,2,4]triazin-4-yl]phenyl]acetamide;2-(4-chlorophenyl)-N-[4-[6-(1-methylpyrazol-4-yl)pyrrolo[2,1-f][1,2,4]triazin-4-yl]phenyl]-2-oxoacetamide;2-methylpropane-2-sulfinamide
SMILESCC(C)(C)S(N)=O.Cn1cc(-c2cc3c(-c4ccc(NC(=O)C(=NS(=O)C(C)(C)C)c5ccc(Cl)cc5)cc4)ncnn3c2)cn1.Cn1cc(-c2cc3c(-c4ccc(NC(=O)C(=O)c5ccc(Cl)cc5)cc4)ncnn3c2)cn1
InChIInChI=1S/C28H26ClN7O2S.C24H17ClN6O2.C4H11NOS/c1-28(2,3)39(38)34-26(19-5-9-22(29)10-6-19)27(37)33-23-11-7-18(8-12-23)25-24-13-20(16-36(24)32-17-30-25)21-14-31-35(4)15-21;1-30-12-18(11-27-30)17-10-21-22(26-14-28-31(21)13-17)15-4-8-20(9-5-15)29-24(33)23(32)16-2-6-19(25)7-3-16;1-4(2,3)7(5)6/h5-17H,1-4H3,(H,33,37);2-14H,1H3,(H,29,33);5H2,1-3H3
InChIKeyLDANAYPRUFSOGW-UHFFFAOYSA-N
MW1138.18 g/mol
LogP10.02
Rot. Bonds11

About 2-tert-butylsulfinylimino-2-(4-chlorophenyl)-N-[4-[6-(1-methylpyrazol-4-yl)pyrrolo[2,1-f][1,2,4]triazin-4-yl]phenyl]acetamide;2-(4-chlorophenyl)-N-[4-[6-(1-methylpyrazol-4-yl)pyrrolo[2,1-f][1,2,4]triazin-4-yl]phenyl]-2-oxoacetamide;2-methylpropane-2-sulfinamide

2-tert-butylsulfinylimino-2-(4-chlorophenyl)-N-[4-[6-(1-methylpyrazol-4-yl)pyrrolo[2,1-f][1,2,4]triazin-4-yl]phenyl]acetamide;2-(4-chlorophenyl)-N-[4-[6-(1-methylpyrazol-4-yl)pyrrolo[2,1-f][1,2,4]triazin-4-yl]phenyl]-2-oxoacetamide;2-methylpropane-2-sulfinamide (PubChem CID 159315084) has the molecular formula C56H54Cl2N14O5S2 and a molecular weight of 1138.18 g/mol. Its IUPAC name is 2-tert-butylsulfinylimino-2-(4-chlorophenyl)-N-[4-[6-(1-methylpyrazol-4-yl)pyrrolo[2,1-f][1,2,4]triazin-4-yl]phenyl]acetamide;2-(4-chlorophenyl)-N-[4-[6-(1-methylpyrazol-4-yl)pyrrolo[2,1-f][1,2,4]triazin-4-yl]phenyl]-2-oxoacetamide;2-methylpropane-2-sulfinamide.

Molecular Properties

Compound Name2-tert-butylsulfinylimino-2-(4-chlorophenyl)-N-[4-[6-(1-methylpyrazol-4-yl)pyrrolo[2,1-f][1,2,4]triazin-4-yl]phenyl]acetamide;2-(4-chlorophenyl)-N-[4-[6-(1-methylpyrazol-4-yl)pyrrolo[2,1-f][1,2,4]triazin-4-yl]phenyl]-2-oxoacetamide;2-methylpropane-2-sulfinamide
PubChem CID159315084
Molecular FormulaC56H54Cl2N14O5S2
Molecular Weight1138.18 g/mol
Exact Mass1136.32
IUPAC Name2-tert-butylsulfinylimino-2-(4-chlorophenyl)-N-[4-[6-(1-methylpyrazol-4-yl)pyrrolo[2,1-f][1,2,4]triazin-4-yl]phenyl]acetamide;2-(4-chlorophenyl)-N-[4-[6-(1-methylpyrazol-4-yl)pyrrolo[2,1-f][1,2,4]triazin-4-yl]phenyl]-2-oxoacetamide;2-methylpropane-2-sulfinamide
SMILESCC(C)(C)S(N)=O.Cn1cc(-c2cc3c(-c4ccc(NC(=O)C(=NS(=O)C(C)(C)C)c5ccc(Cl)cc5)cc4)ncnn3c2)cn1.Cn1cc(-c2cc3c(-c4ccc(NC(=O)C(=O)c5ccc(Cl)cc5)cc4)ncnn3c2)cn1
InChIInChI=1S/C28H26ClN7O2S.C24H17ClN6O2.C4H11NOS/c1-28(2,3)39(38)34-26(19-5-9-22(29)10-6-19)27(37)33-23-11-7-18(8-12-23)25-24-13-20(16-36(24)32-17-30-25)21-14-31-35(4)15-21;1-30-12-18(11-27-30)17-10-21-22(26-14-28-31(21)13-17)15-4-8-20(9-5-15)29-24(33)23(32)16-2-6-19(25)7-3-16;1-4(2,3)7(5)6/h5-17H,1-4H3,(H,33,37);2-14H,1H3,(H,29,33);5H2,1-3H3
InChIKeyLDANAYPRUFSOGW-UHFFFAOYSA-N
XLogP10.02
TPSA243.81 Ų
H-Bond Donors3
H-Bond Acceptors15
Rotatable Bonds11
Heavy Atoms79
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5001138.18
LogP ≤ 510.02
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 1015

Computed Properties (RDKit)

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

Analyze 2-tert-butylsulfinylimino-2-(4-chlorophenyl)-N-[4-[6-(1-methylpyrazol-4-yl)pyrrolo[2,1-f][1,2,4]triazin-4-yl]phenyl]acetamide;2-(4-chlorophenyl)-N-[4-[6-(1-methylpyrazol-4-yl)pyrrolo[2,1-f][1,2,4]triazin-4-yl]phenyl]-2-oxoacetamide;2-methylpropane-2-sulfinamide with MolForge

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Frequently Asked Questions

What is the IUPAC name of 2-tert-butylsulfinylimino-2-(4-chlorophenyl)-N-[4-[6-(1-methylpyrazol-4-yl)pyrrolo[2,1-f][1,2,4]triazin-4-yl]phenyl]acetamide;2-(4-chlorophenyl)-N-[4-[6-(1-methylpyrazol-4-yl)pyrrolo[2,1-f][1,2,4]triazin-4-yl]phenyl]-2-oxoacetamide;2-methylpropane-2-sulfinamide?
The IUPAC name of 2-tert-butylsulfinylimino-2-(4-chlorophenyl)-N-[4-[6-(1-methylpyrazol-4-yl)pyrrolo[2,1-f][1,2,4]triazin-4-yl]phenyl]acetamide;2-(4-chlorophenyl)-N-[4-[6-(1-methylpyrazol-4-yl)pyrrolo[2,1-f][1,2,4]triazin-4-yl]phenyl]-2-oxoacetamide;2-methylpropane-2-sulfinamide (CID 159315084) is 2-tert-butylsulfinylimino-2-(4-chlorophenyl)-N-[4-[6-(1-methylpyrazol-4-yl)pyrrolo[2,1-f][1,2,4]triazin-4-yl]phenyl]acetamide;2-(4-chlorophenyl)-N-[4-[6-(1-methylpyrazol-4-yl)pyrrolo[2,1-f][1,2,4]triazin-4-yl]phenyl]-2-oxoacetamide;2-methylpropane-2-sulfinamide.
What is the SMILES notation for 2-tert-butylsulfinylimino-2-(4-chlorophenyl)-N-[4-[6-(1-methylpyrazol-4-yl)pyrrolo[2,1-f][1,2,4]triazin-4-yl]phenyl]acetamide;2-(4-chlorophenyl)-N-[4-[6-(1-methylpyrazol-4-yl)pyrrolo[2,1-f][1,2,4]triazin-4-yl]phenyl]-2-oxoacetamide;2-methylpropane-2-sulfinamide?
The canonical SMILES for 2-tert-butylsulfinylimino-2-(4-chlorophenyl)-N-[4-[6-(1-methylpyrazol-4-yl)pyrrolo[2,1-f][1,2,4]triazin-4-yl]phenyl]acetamide;2-(4-chlorophenyl)-N-[4-[6-(1-methylpyrazol-4-yl)pyrrolo[2,1-f][1,2,4]triazin-4-yl]phenyl]-2-oxoacetamide;2-methylpropane-2-sulfinamide is CC(C)(C)S(N)=O.Cn1cc(-c2cc3c(-c4ccc(NC(=O)C(=NS(=O)C(C)(C)C)c5ccc(Cl)cc5)cc4)ncnn3c2)cn1.Cn1cc(-c2cc3c(-c4ccc(NC(=O)C(=O)c5ccc(Cl)cc5)cc4)ncnn3c2)cn1.
What is the InChIKey of 2-tert-butylsulfinylimino-2-(4-chlorophenyl)-N-[4-[6-(1-methylpyrazol-4-yl)pyrrolo[2,1-f][1,2,4]triazin-4-yl]phenyl]acetamide;2-(4-chlorophenyl)-N-[4-[6-(1-methylpyrazol-4-yl)pyrrolo[2,1-f][1,2,4]triazin-4-yl]phenyl]-2-oxoacetamide;2-methylpropane-2-sulfinamide?
The InChIKey is LDANAYPRUFSOGW-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H26ClN7O2S.C24H17ClN6O2.C4H11NOS/c1-28(2,3)39(38)34-26(19-5-9-22(29)10-6-19)27(37)33-23-11-7-18(8-12-23)25-24-13-20(16-36(24)32-17-30-25)21-14-31-35(4)15-21;1-30-12-18(11-27-30)17-10-21-22(26-14-28-31(21)13-17)15-4-8-20(9-5-15)29-24(33)23(32)16-2-6-19(25)7-3-16;1-4(2,3)7(5)6/h5-17H,1-4H3,(H,33,37);2-14H,1H3,(H,29,33);5H2,1-3H3.
What are the key properties of 2-tert-butylsulfinylimino-2-(4-chlorophenyl)-N-[4-[6-(1-methylpyrazol-4-yl)pyrrolo[2,1-f][1,2,4]triazin-4-yl]phenyl]acetamide;2-(4-chlorophenyl)-N-[4-[6-(1-methylpyrazol-4-yl)pyrrolo[2,1-f][1,2,4]triazin-4-yl]phenyl]-2-oxoacetamide;2-methylpropane-2-sulfinamide?
2-tert-butylsulfinylimino-2-(4-chlorophenyl)-N-[4-[6-(1-methylpyrazol-4-yl)pyrrolo[2,1-f][1,2,4]triazin-4-yl]phenyl]acetamide;2-(4-chlorophenyl)-N-[4-[6-(1-methylpyrazol-4-yl)pyrrolo[2,1-f][1,2,4]triazin-4-yl]phenyl]-2-oxoacetamide;2-methylpropane-2-sulfinamide has a molecular weight of 1138.18 g/mol, XLogP of 10.02, 11 rotatable bonds, 3 hydrogen bond donors, and 15 hydrogen bond acceptors.
Where does this data come from?
All data for 2-tert-butylsulfinylimino-2-(4-chlorophenyl)-N-[4-[6-(1-methylpyrazol-4-yl)pyrrolo[2,1-f][1,2,4]triazin-4-yl]phenyl]acetamide;2-(4-chlorophenyl)-N-[4-[6-(1-methylpyrazol-4-yl)pyrrolo[2,1-f][1,2,4]triazin-4-yl]phenyl]-2-oxoacetamide;2-methylpropane-2-sulfinamide is sourced from PubChem (CID 159315084), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).